[{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_2,5-dimethyl-2,5-hexanediol","exact_mass":436.112,"inchikey":"BIVPIAMWYGMYAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.12,"smiles":"CC(C)(O)CCC(C)(C)OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016211484","spectrum_index":0},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_2,6-diphenylphenol","exact_mass":536.086,"inchikey":"WEZPGJSTWXXJQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.094,"smiles":"O=C(O)c1ccc(SSc2ccc(C(=O)Oc3c(-c4ccccc4)cccc3-c3ccccc3)cn2)nc1","spectrum_id":"CCMSLIB00016211485","spectrum_index":1},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_1-tetradecanol","exact_mass":504.212,"inchikey":"JAKPRCDBZQVQCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.22,"smiles":"CCCCCCCCCCCCCCOC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016211486","spectrum_index":2},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid","exact_mass":307.992,"inchikey":"GSASOFRDSIKDSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.0,"smiles":"O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(O)=O)C=C1","spectrum_id":"CCMSLIB00016211487","spectrum_index":3},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_neopentyl-alcohol","exact_mass":378.071,"inchikey":"CIFZFASGBUQFEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.079,"smiles":"CC(C)(C)COC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016211488","spectrum_index":4},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_3-(1-piperazino)phenol","exact_mass":468.095,"inchikey":"AWLGXGAFJJJJGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.103,"smiles":"O=C(O)c1ccc(SSc2ccc(C(=O)Oc3cccc(N4CCNCC4)c3)cn2)nc1","spectrum_id":"CCMSLIB00016211489","spectrum_index":5},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_L-menthol","exact_mass":446.133,"inchikey":"SGNGKBURMVCAJL-FHLIZLRMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.141,"smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016211490","spectrum_index":6},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_L-menthol","exact_mass":446.133,"inchikey":"SGNGKBURMVCAJL-FHLIZLRMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.141,"smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016211491","spectrum_index":7},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_1-pentadecanol","exact_mass":518.228,"inchikey":"VFSORIAYUYRNLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.236,"smiles":"CCCCCCCCCCCCCCCOC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016211492","spectrum_index":8},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_1-pentadecanol","exact_mass":518.227,"inchikey":"VFSORIAYUYRNLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.235,"smiles":"CCCCCCCCCCCCCCCOC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016211493","spectrum_index":9},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_6-bromo-1-hexanol","exact_mass":278.086,"inchikey":"NAEWUJOIBLSKJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.094,"smiles":"CC(C)C(C)C(=O)OCCCCCCBr","spectrum_id":"CCMSLIB00016211494","spectrum_index":10},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Erythromycin","exact_mass":733.461,"inchikey":"ULGZDMOVFRHVEP-RWJQBGPGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":756.451,"smiles":"CC[C@@H]1[C@@](C)(O)[C@H](O)[C@@H](C)C([C@H](C)C[C@@](C)(O)[C@H](O[C@H]2[C@H](O)[C@@H](N(C)C)C[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(O1)=O)=O","spectrum_id":"CCMSLIB00016211495","spectrum_index":11},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinainehydrochloride monohydrate","exact_mass":324.184,"inchikey":"LOUPRKONTZGTKE-AFHBHXEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.192,"smiles":"O[C@@H]([C@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=C(OC)C=C34","spectrum_id":"CCMSLIB00016211496","spectrum_index":12},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-undecenoic-acid_decanoic-acid_dextrose-anhydrous","exact_mass":500.334,"inchikey":"KODGNKXCGKRHFP-UOOXCUFBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.341,"smiles":"C=CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)C=O","spectrum_id":"CCMSLIB00016211497","spectrum_index":13},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"octanoic-acid_3-hydroxy-butyric-acid_quinine","exact_mass":536.334,"inchikey":"ONVQHNGVIMUWLK-IUTSTGIQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.342,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)CC(C)OC(=O)CCCCCCC)c1ccnc2ccc(OC)cc12","spectrum_id":"CCMSLIB00016211498","spectrum_index":14},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methylvaleric-acid_curcumine","exact_mass":466.198,"inchikey":"JNPDJHZRRAQVGK-JMQWPVDRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.206,"smiles":"CCC(C)CC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC","spectrum_id":"CCMSLIB00016211499","spectrum_index":15},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-undecenoic-acid_decanoic-acid_D-glucose","exact_mass":500.333,"inchikey":"KODGNKXCGKRHFP-UOOXCUFBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.341,"smiles":"C=CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)C=O","spectrum_id":"CCMSLIB00016211500","spectrum_index":16},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"octanoic-acid_decanoic-acid_3,4-dihydroxybenzaldehyde","exact_mass":418.27,"inchikey":"GFGZNWQIAWIVDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.278,"smiles":"CCCCCCCCCC(=O)Oc1ccc(C=O)cc1OC(=O)CCCCCCC","spectrum_id":"CCMSLIB00016211501","spectrum_index":17},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"decanoic-acid_3-hydroxy-butyric-acid_quinainehydrochloride monohydrate","exact_mass":564.364,"inchikey":"NVKXKMZIVDTCHJ-WTTCBXJVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.372,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](OC(=O)CC(C)OC(=O)CCCCCCCCC)c1ccnc2ccc(OC)cc12","spectrum_id":"CCMSLIB00016211502","spectrum_index":18},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(4-heptylphenyl)benzoic-acid_2,5-dimethyl-2,5-hexanediol","exact_mass":424.297,"inchikey":"GBFHUDYBMCIBPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.305,"smiles":"CCCCCCCc1ccc(-c2ccc(C(=O)OC(C)(C)CCC(C)(C)O)cc2)cc1","spectrum_id":"CCMSLIB00016211503","spectrum_index":19},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alpha-cyano-4-hydroxycinnamic-acid_3-(1-piperazino)phenol","exact_mass":349.142,"inchikey":"WPUVMJIGSPONIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.149,"smiles":"N#CC(=Cc1ccc(O)cc1)C(=O)Oc1cccc(N2CCNCC2)c1","spectrum_id":"CCMSLIB00016211504","spectrum_index":20},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_5-ethyl-2-pyridineethanol","exact_mass":231.126,"inchikey":"AGBPZFKFQCCFEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":232.134,"smiles":"C#CCCC(=O)OCCc1ccc(CC)cn1","spectrum_id":"CCMSLIB00016211505","spectrum_index":21},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_3-(1-piperazino)phenol","exact_mass":258.137,"inchikey":"BJTURLIGIHTNCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.145,"smiles":"C#CCCC(=O)Oc1cccc(N2CCNCC2)c1","spectrum_id":"CCMSLIB00016211506","spectrum_index":22},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_4-fluoroatechol","exact_mass":208.053,"inchikey":"BDHSLPDFVPZLSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.061,"smiles":"C#CCCC(=O)Oc1ccc(F)cc1O","spectrum_id":"CCMSLIB00016211507","spectrum_index":23},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_4-fluoroatechol","exact_mass":208.053,"inchikey":"BDHSLPDFVPZLSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.06,"smiles":"C#CCCC(=O)Oc1ccc(F)cc1O","spectrum_id":"CCMSLIB00016211508","spectrum_index":24},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_2,6-dihydroxyacetophenone","exact_mass":232.071,"inchikey":"PQQOJRCPFYUMSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.079,"smiles":"C#CCCC(=O)Oc1cccc(O)c1C(C)=O","spectrum_id":"CCMSLIB00016211509","spectrum_index":25},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_5-iodovanillin","exact_mass":357.973,"inchikey":"GDXSNNVSNWOYKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.981,"smiles":"C#CCCC(=O)Oc1c(I)cc(C=O)cc1OC","spectrum_id":"CCMSLIB00016211511","spectrum_index":26},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_5-iodovanillin","exact_mass":357.973,"inchikey":"GDXSNNVSNWOYKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.981,"smiles":"C#CCCC(=O)Oc1c(I)cc(C=O)cc1OC","spectrum_id":"CCMSLIB00016211512","spectrum_index":27},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_2,6-dihydroxyacetophenone","exact_mass":232.071,"inchikey":"PQQOJRCPFYUMSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.079,"smiles":"C#CCCC(=O)Oc1cccc(O)c1C(C)=O","spectrum_id":"CCMSLIB00016211513","spectrum_index":28},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_2,6-dihydroxyacetophenone","exact_mass":232.072,"inchikey":"PQQOJRCPFYUMSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.079,"smiles":"C#CCCC(=O)Oc1cccc(O)c1C(C)=O","spectrum_id":"CCMSLIB00016211514","spectrum_index":29},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_2,6-dihydroxyacetophenone","exact_mass":232.071,"inchikey":"PQQOJRCPFYUMSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.079,"smiles":"C#CCCC(=O)Oc1cccc(O)c1C(C)=O","spectrum_id":"CCMSLIB00016211515","spectrum_index":30},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol","exact_mass":248.081,"inchikey":"YPNZYMUHMFGDMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.071,"smiles":"C#CCCC(=O)OCCOCCOCCCl","spectrum_id":"CCMSLIB00016211516","spectrum_index":31},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_4-fluoroatechol","exact_mass":208.053,"inchikey":"BDHSLPDFVPZLSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.06,"smiles":"C#CCCC(=O)Oc1ccc(F)cc1O","spectrum_id":"CCMSLIB00016211517","spectrum_index":32},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_4-fluoroatechol","exact_mass":208.052,"inchikey":"BDHSLPDFVPZLSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.06,"smiles":"C#CCCC(=O)Oc1ccc(F)cc1O","spectrum_id":"CCMSLIB00016211518","spectrum_index":33},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_4-fluoroatechol","exact_mass":208.052,"inchikey":"BDHSLPDFVPZLSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.06,"smiles":"C#CCCC(=O)Oc1ccc(F)cc1O","spectrum_id":"CCMSLIB00016211519","spectrum_index":34},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_4-fluoroatechol","exact_mass":208.052,"inchikey":"BDHSLPDFVPZLSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.06,"smiles":"C#CCCC(=O)Oc1ccc(F)cc1O","spectrum_id":"CCMSLIB00016211520","spectrum_index":35},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_4-fluoroatechol","exact_mass":208.052,"inchikey":"BDHSLPDFVPZLSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.06,"smiles":"C#CCCC(=O)Oc1ccc(F)cc1O","spectrum_id":"CCMSLIB00016211521","spectrum_index":36},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C8:0 N-Acyl Methionine","exact_mass":275.152,"inchikey":"QZNATRWVQKQCCC-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.16,"smiles":"CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O","spectrum_id":"CCMSLIB00016211523","spectrum_index":37},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Serotonin_C21:0","exact_mass":484.405,"inchikey":"VWFBMXJXOGZRPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.413,"smiles":"CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00016211524","spectrum_index":38},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Serotonin_C22:0","exact_mass":498.421,"inchikey":"XNISEOLHGQOJHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.429,"smiles":"CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00016211525","spectrum_index":39},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyramine_C21:0","exact_mass":445.393,"inchikey":"QLIOTTXWAMRJJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.4,"smiles":"CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016211526","spectrum_index":40},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyramine_C21:0","exact_mass":445.394,"inchikey":"QLIOTTXWAMRJJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.383,"smiles":"CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016211527","spectrum_index":41},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyramine_C22:0","exact_mass":459.409,"inchikey":"IMRCWIVSPJOTKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.416,"smiles":"CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016211528","spectrum_index":42},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tryptamine_C21:0","exact_mass":468.409,"inchikey":"XDCACMUWLVYIPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.416,"smiles":"CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016211529","spectrum_index":43},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxy_tyramine_C22:0","exact_mass":489.42,"inchikey":"OPRFGFSYQFMMDP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.427,"smiles":"CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(OC)c1","spectrum_id":"CCMSLIB00016211530","spectrum_index":44},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tryptamine_C22:0","exact_mass":482.425,"inchikey":"HAWFHRQOMIMGFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.433,"smiles":"CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016211531","spectrum_index":45},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenethylamine_C21:0","exact_mass":429.398,"inchikey":"AKGHWRRDKLCYBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.388,"smiles":"CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1","spectrum_id":"CCMSLIB00016211532","spectrum_index":46},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenethylamine_C22:0","exact_mass":443.414,"inchikey":"LQGGTHMVCAITRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.422,"smiles":"CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1","spectrum_id":"CCMSLIB00016211533","spectrum_index":47},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ornithine_C14:0","exact_mass":342.289,"inchikey":"QPUUPYWSXYCJGQ-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.297,"smiles":"CCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)O","spectrum_id":"CCMSLIB00016211534","spectrum_index":48},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tryptophan_3-hydroxy-heptadecanoic-acid","exact_mass":472.337,"inchikey":"LUZAFLHELTWAGW-NASUQTAISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.345,"smiles":"CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016211535","spectrum_index":49},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"phenethylamine_3-hydroxy-octadecanoic-acid","exact_mass":403.345,"inchikey":"PRKDUUVORJJSIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.335,"smiles":"CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1","spectrum_id":"CCMSLIB00016211536","spectrum_index":50},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dopamine_3-hydroxy-octadecanoic-acid","exact_mass":435.332,"inchikey":"ATLYIOSFXXRJEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.34,"smiles":"CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016211537","spectrum_index":51},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"histamine_tetracosanoic_acid","exact_mass":461.434,"inchikey":"XDEGBRWLSNIGFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.424,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1","spectrum_id":"CCMSLIB00016211538","spectrum_index":52},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"histamine_tetracosanoic_acid","exact_mass":461.435,"inchikey":"XDEGBRWLSNIGFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.432,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1","spectrum_id":"CCMSLIB00016211539","spectrum_index":53},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"histamine_tetracosanoic_acid","exact_mass":461.436,"inchikey":"XDEGBRWLSNIGFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.443,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1","spectrum_id":"CCMSLIB00016211540","spectrum_index":54},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"histamine_tetracosanoic_acid","exact_mass":461.435,"inchikey":"XDEGBRWLSNIGFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.443,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1","spectrum_id":"CCMSLIB00016211541","spectrum_index":55},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"serotonin_tetracosanoic_acid","exact_mass":526.451,"inchikey":"QLZQXTNKCAWWES-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.459,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00016211542","spectrum_index":56},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dopamine_tetracosanoic_acid","exact_mass":503.435,"inchikey":"MOHKWSLSQZGNOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.443,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016211543","spectrum_index":57},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"histamine_tetracosanoic_acid","exact_mass":461.435,"inchikey":"XDEGBRWLSNIGFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.443,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1","spectrum_id":"CCMSLIB00016211544","spectrum_index":58},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tyramine_tetracosanoic_acid","exact_mass":487.44,"inchikey":"XCBHQBOPFMVQJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.448,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016211545","spectrum_index":59},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"histamine_tetracosanoic_acid","exact_mass":461.435,"inchikey":"XDEGBRWLSNIGFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.424,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1","spectrum_id":"CCMSLIB00016211546","spectrum_index":60},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"histamine_tetracosanoic_acid","exact_mass":461.435,"inchikey":"XDEGBRWLSNIGFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.442,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1","spectrum_id":"CCMSLIB00016211547","spectrum_index":61},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tryptamine_tetracosanoic_acid","exact_mass":510.456,"inchikey":"LQPINJBBNVSTDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.464,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016211548","spectrum_index":62},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cadaverine_dodecanoic_acid","exact_mass":284.283,"inchikey":"CWTPAIMKFUXMBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.29,"smiles":"CCCCCCCCCCCC(=O)NCCCCCN","spectrum_id":"CCMSLIB00016211549","spectrum_index":63},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"serotonin_euricic_acid","exact_mass":496.403,"inchikey":"ABYYCAVICKVDQH-KTKRTIGZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.41,"smiles":"CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00016211550","spectrum_index":64},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"serotonin_euricic_acid","exact_mass":496.402,"inchikey":"ABYYCAVICKVDQH-KTKRTIGZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.41,"smiles":"CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00016211551","spectrum_index":65},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"serotonin_euricic_acid","exact_mass":496.402,"inchikey":"ABYYCAVICKVDQH-KTKRTIGZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.41,"smiles":"CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00016211552","spectrum_index":66},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"spermidine_3-hydroxy_tetradecanoic_acid","exact_mass":371.351,"inchikey":"DBZQWGBHXHPVFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.359,"smiles":"CCCCCCCCCCCC(O)CC(=O)NCCCCNCCCN","spectrum_id":"CCMSLIB00016211553","spectrum_index":67},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cadaverine_3-hydroxy_tetradecanoic_acid","exact_mass":328.309,"inchikey":"DYAMKNXBGAAFTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.317,"smiles":"CCCCCCCCCCCC(O)CC(=O)NCCCCCN","spectrum_id":"CCMSLIB00016211554","spectrum_index":68},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"serotonin_3-hydroxy-cis-11-hexadecenoic-acid","exact_mass":428.311,"inchikey":"PNXJELRAVBSCEG-WAYWQWQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.319,"smiles":"CCCC/C=C\\CCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00016211555","spectrum_index":69},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(E)-tetradec-9-enoyl chloride","exact_mass":410.398,"inchikey":"KHSDWDMTMLNSEX-AATRIKPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.406,"smiles":"CCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00016211556","spectrum_index":70},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(E)-tetradec-9-enoyl chloride","exact_mass":410.398,"inchikey":"KHSDWDMTMLNSEX-AATRIKPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.406,"smiles":"CCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00016211557","spectrum_index":71},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(9E,12E)-octadeca-9,12-dienoyl chloride","exact_mass":464.445,"inchikey":"WZNDLELCAATOBB-AVQMFFATSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.453,"smiles":"CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00016211558","spectrum_index":72},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(E) -dec-2-enoyl chloride","exact_mass":354.336,"inchikey":"VXTAKICPQAZQDN-MDWZMJQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.343,"smiles":"CCCCCCC/C=C/C(=O)NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00016211559","spectrum_index":73},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(E) -dec-2-enoyl chloride","exact_mass":354.336,"inchikey":"VXTAKICPQAZQDN-MDWZMJQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.344,"smiles":"CCCCCCC/C=C/C(=O)NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00016211560","spectrum_index":74},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride","exact_mass":438.43,"inchikey":"OVXYPVXRUQHPMP-BQYQJAHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.438,"smiles":"CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00016211561","spectrum_index":75},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-lysine_(E)-tetradec-9-enoyl chloride","exact_mass":354.288,"inchikey":"PKRYJKGHHKHOSG-QWNKOJSDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.296,"smiles":"CCCC/C=C/CCCCCCCC(=O)NCCCC[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00016211562","spectrum_index":76},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pentan-1-amine_(E) -dec-2-enoyl chloride","exact_mass":239.225,"inchikey":"IRKQPJWARJIXFG-ACCUITESSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.233,"smiles":"CCCCCCC/C=C/C(=O)NCCCCC","spectrum_id":"CCMSLIB00016211563","spectrum_index":77},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pentan-1-amine_(9E,12E)-octadeca-9,12-dienoyl chloride","exact_mass":349.334,"inchikey":"MXRZJYMPTOMQEY-OKLKQMLOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.342,"smiles":"CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCCCC","spectrum_id":"CCMSLIB00016211564","spectrum_index":78},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pentan-1-amine_(9E,12E)-octadeca-9,12-dienoyl chloride","exact_mass":349.334,"inchikey":"MXRZJYMPTOMQEY-OKLKQMLOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.342,"smiles":"CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCCCC","spectrum_id":"CCMSLIB00016211565","spectrum_index":79},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid","exact_mass":278.225,"inchikey":"VZCCETWTMQHEPK-QNEBEIHSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.233,"smiles":"CCCCC\\C=C/C/C=C\\C\\C=C/CCCCC(O)=O","spectrum_id":"CCMSLIB00016211568","spectrum_index":80},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"palmitic-acid","exact_mass":256.241,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.249,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016211569","spectrum_index":81},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"palmitic-acid","exact_mass":256.237,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.245,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016211570","spectrum_index":82},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetracosanoic-acid","exact_mass":368.359,"inchikey":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.367,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016211571","spectrum_index":83},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"decanoic-acid","exact_mass":172.146,"inchikey":"GHVNFZFCNZKVNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.154,"smiles":"CCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016211572","spectrum_index":84},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"palmitic-acid","exact_mass":256.237,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.244,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016211573","spectrum_index":85},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetracosanoic-acid","exact_mass":368.358,"inchikey":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.366,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016211574","spectrum_index":86},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.126,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.134,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00016211575","spectrum_index":87},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.053,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.06,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00016211576","spectrum_index":88},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.053,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.06,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00016211577","spectrum_index":89},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_Luctulose","exact_mass":565.216,"inchikey":"AEFVZLKGOPFVKK-HPFWDUFFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.224,"smiles":"Cc1cccc(Nc2ccccc2C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@](O)(CO)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)c1C","spectrum_id":"CCMSLIB00016211578","spectrum_index":90},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.22,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.21,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00016211579","spectrum_index":91},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.22,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.228,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00016211580","spectrum_index":92},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_quercetine","exact_mass":525.143,"inchikey":"ZQVIEMHRVXNQEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.132,"smiles":"Cc1cccc(Nc2ccccc2C(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)c1C","spectrum_id":"CCMSLIB00016211581","spectrum_index":93},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.053,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.061,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00016211582","spectrum_index":94},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.126,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.134,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00016211583","spectrum_index":95},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.221,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.228,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00016211584","spectrum_index":96},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methyl 2-aminothiazole-5-carboxylate","exact_mass":158.015,"inchikey":"UJNNCGWBDJHCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.023,"smiles":"O=C(C1=CN=C(N)S1)OC","spectrum_id":"CCMSLIB00016211585","spectrum_index":97},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-bromo-4-aminothieno[3,2-C]pyridine","exact_mass":227.936,"inchikey":"NRVPVUKWJYSNTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.943,"smiles":"Nc1nccc2scc(Br)c12","spectrum_id":"CCMSLIB00016211586","spectrum_index":98},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-bromophenol","exact_mass":186.963,"inchikey":"JJNOHJJIVAVDLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":187.971,"smiles":"OC1=CC=C(Br)C(N)=C1","spectrum_id":"CCMSLIB00016211587","spectrum_index":99},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(Methylthio) aniline","exact_mass":139.045,"inchikey":"WBRPQQSADOCKCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":140.053,"smiles":"NC1=CC=CC=C1SC","spectrum_id":"CCMSLIB00016211588","spectrum_index":100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tert-Butylaniline","exact_mass":149.12,"inchikey":"WRDWWAVNELMWAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":150.128,"smiles":"NC1=CC=C(C(C)(C)C)C=C1","spectrum_id":"CCMSLIB00016211589","spectrum_index":101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_Cyclopropylamine","exact_mass":447.335,"inchikey":"GDEGCDNKUPZFPG-GMDIHVIGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.342,"smiles":"C[C@H](CCC(=O)NC1CC1)[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","spectrum_id":"CCMSLIB00016211590","spectrum_index":102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_4-Bromo-1,2-benzenediamine","exact_mass":576.257,"inchikey":"AHLMTOIWGKPSOV-WDLXYWMCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.265,"smiles":"C[C@H](CCC(=O)Nc1ccc(Br)cc1N)[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","spectrum_id":"CCMSLIB00016211591","spectrum_index":103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oleylamine","exact_mass":267.292,"inchikey":"QGLWBTPVKHMVHM-KTKRTIGZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.3,"smiles":"CCCCCCCC\\C=C/CCCCCCCCN","spectrum_id":"CCMSLIB00016211592","spectrum_index":104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-ethylaniline","exact_mass":511.366,"inchikey":"WUNPQZDEYCKYMR-MKQCWCPBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.374,"smiles":"CCc1ccccc1NC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00016211593","spectrum_index":105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-tri-tert-butylaniline","exact_mass":261.246,"inchikey":"REJGDSCBQPJPQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.253,"smiles":"CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016211594","spectrum_index":106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-amino-2-(trifluoromethyl)pyridine","exact_mass":162.04,"inchikey":"IBOZOWZSXZNIHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.048,"smiles":"Nc1ccc(nc1)C(F)(F)F","spectrum_id":"CCMSLIB00016211595","spectrum_index":107},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_3-amino-1-propanol","exact_mass":465.346,"inchikey":"PPKAMEPSZYNWAZ-OCCHXLOTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.344,"smiles":"C[C@H](CCC(=O)NCCCO)[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","spectrum_id":"CCMSLIB00016211596","spectrum_index":108},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-amino-2-methyl-1-propanol","exact_mass":479.362,"inchikey":"GLNZYBSKUDAATH-XBOGZSQZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.352,"smiles":"C[C@H](CCC(=O)NC(C)(C)CO)[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","spectrum_id":"CCMSLIB00016211597","spectrum_index":109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-amino-2-methyl-1-propanol","exact_mass":479.362,"inchikey":"GLNZYBSKUDAATH-XBOGZSQZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.37,"smiles":"C[C@H](CCC(=O)NC(C)(C)CO)[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","spectrum_id":"CCMSLIB00016211598","spectrum_index":110},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-aminomethylphenol","exact_mass":513.346,"inchikey":"MLRPKLMKFMLWSO-QCWWWFLGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.343,"smiles":"C[C@H](CCC(=O)NCc1ccccc1O)[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","spectrum_id":"CCMSLIB00016211599","spectrum_index":111},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_cis-1-amino-2-indanol","exact_mass":539.361,"inchikey":"MOHKNTDAIJMQOQ-ZXPIVWBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.351,"smiles":"C[C@H](CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[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","spectrum_id":"CCMSLIB00016211600","spectrum_index":112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_cis-1-amino-2-indanol","exact_mass":539.361,"inchikey":"MOHKNTDAIJMQOQ-ZXPIVWBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.369,"smiles":"C[C@H](CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[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","spectrum_id":"CCMSLIB00016211601","spectrum_index":113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-cyclopropylethanamine","exact_mass":475.366,"inchikey":"AZYNINLUZVMVMX-NFEPSQGPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.374,"smiles":"C[C@H](CCC(=O)NCCC1CC1)[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","spectrum_id":"CCMSLIB00016211602","spectrum_index":114},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-cyclopropylethanamine","exact_mass":475.366,"inchikey":"AZYNINLUZVMVMX-NFEPSQGPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.356,"smiles":"C[C@H](CCC(=O)NCCC1CC1)[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","spectrum_id":"CCMSLIB00016211603","spectrum_index":115},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-cyclopropylethanamine","exact_mass":475.366,"inchikey":"AZYNINLUZVMVMX-NFEPSQGPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.363,"smiles":"C[C@H](CCC(=O)NCCC1CC1)[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","spectrum_id":"CCMSLIB00016211604","spectrum_index":116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_cyclopentylamine","exact_mass":475.366,"inchikey":"CGFOQJQFMFJERO-OLVWRROUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.374,"smiles":"C[C@H](CCC(=O)NC1CCCC1)[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","spectrum_id":"CCMSLIB00016211605","spectrum_index":117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methyl 2-aminothiazole-5-carboxylate","exact_mass":158.015,"inchikey":"UJNNCGWBDJHCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.023,"smiles":"O=C(C1=CN=C(N)S1)OC","spectrum_id":"CCMSLIB00016211606","spectrum_index":118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-bromo-4-aminothieno[3,2-C]pyridine","exact_mass":227.936,"inchikey":"NRVPVUKWJYSNTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.944,"smiles":"Nc1nccc2scc(Br)c12","spectrum_id":"CCMSLIB00016211607","spectrum_index":119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-amino-2-(trifluoromethyl)pyridine","exact_mass":162.041,"inchikey":"IBOZOWZSXZNIHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.048,"smiles":"Nc1ccc(nc1)C(F)(F)F","spectrum_id":"CCMSLIB00016211608","spectrum_index":120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(Methylthio) aniline","exact_mass":139.045,"inchikey":"WBRPQQSADOCKCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":140.053,"smiles":"NC1=CC=CC=C1SC","spectrum_id":"CCMSLIB00016211609","spectrum_index":121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-tri-tert-butylaniline","exact_mass":261.246,"inchikey":"REJGDSCBQPJPQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.253,"smiles":"CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016211610","spectrum_index":122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_1-(3-aminopropyl)imidazole","exact_mass":499.378,"inchikey":"FETAUQXUFWGRDS-KIBSRLPBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.386,"smiles":"C[C@H](CCC(=O)NCCCn1ccnc1)[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":"CCMSLIB00016211611","spectrum_index":123},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_3-picolylamine","exact_mass":482.351,"inchikey":"RVZKCJDKHIMLLG-FYJSRJOUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.341,"smiles":"C[C@H](CCC(=O)NCc1cccnc1)[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":"CCMSLIB00016211612","spectrum_index":124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_3-picolylamine","exact_mass":482.351,"inchikey":"RVZKCJDKHIMLLG-FYJSRJOUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.359,"smiles":"C[C@H](CCC(=O)NCc1cccnc1)[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":"CCMSLIB00016211613","spectrum_index":125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_3-amino-1-propanol","exact_mass":449.351,"inchikey":"YTPCRQFSKOVGLF-KYNCMJSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.358,"smiles":"C[C@H](CCC(=O)NCCCO)[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":"CCMSLIB00016211614","spectrum_index":126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_2-aminomethylpyrazine","exact_mass":483.346,"inchikey":"RTEDOADKULBGSR-ULDPWHQCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.353,"smiles":"C[C@H](CCC(=O)NCc1cnccn1)[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":"CCMSLIB00016211615","spectrum_index":127},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_2-aminomethylpyrazine","exact_mass":483.346,"inchikey":"RTEDOADKULBGSR-ULDPWHQCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.343,"smiles":"C[C@H](CCC(=O)NCc1cnccn1)[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":"CCMSLIB00016211616","spectrum_index":128},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_2-aminomethylpyrazine","exact_mass":483.346,"inchikey":"RTEDOADKULBGSR-ULDPWHQCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.335,"smiles":"C[C@H](CCC(=O)NCc1cnccn1)[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":"CCMSLIB00016211617","spectrum_index":129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_Cyclopropylamine","exact_mass":431.34,"inchikey":"DYVCWIDNNCVUOG-RLEOXEHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.348,"smiles":"C[C@H](CCC(=O)NC1CC1)[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":"CCMSLIB00016211618","spectrum_index":130},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_cyclopentylamine","exact_mass":459.37,"inchikey":"IYMSZHJELAZXBV-ULDPWHQCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.357,"smiles":"C[C@H](CCC(=O)NC1CCCC1)[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":"CCMSLIB00016211619","spectrum_index":131},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_cyclopentylamine","exact_mass":459.37,"inchikey":"IYMSZHJELAZXBV-ULDPWHQCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.367,"smiles":"C[C@H](CCC(=O)NC1CCCC1)[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":"CCMSLIB00016211620","spectrum_index":132},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_cyclopentylamine","exact_mass":459.37,"inchikey":"IYMSZHJELAZXBV-ULDPWHQCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.36,"smiles":"C[C@H](CCC(=O)NC1CCCC1)[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":"CCMSLIB00016211621","spectrum_index":133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methyl 2-aminothiazole-5-carboxylate","exact_mass":158.015,"inchikey":"UJNNCGWBDJHCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.023,"smiles":"O=C(C1=CN=C(N)S1)OC","spectrum_id":"CCMSLIB00016211622","spectrum_index":134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-bromo-4-aminothieno[3,2-C]pyridine","exact_mass":227.936,"inchikey":"NRVPVUKWJYSNTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.944,"smiles":"Nc1nccc2scc(Br)c12","spectrum_id":"CCMSLIB00016211623","spectrum_index":135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-amino-2-(trifluoromethyl)pyridine","exact_mass":162.04,"inchikey":"IBOZOWZSXZNIHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.048,"smiles":"Nc1ccc(nc1)C(F)(F)F","spectrum_id":"CCMSLIB00016211624","spectrum_index":136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(Methylthio) aniline","exact_mass":139.045,"inchikey":"WBRPQQSADOCKCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":140.053,"smiles":"NC1=CC=CC=C1SC","spectrum_id":"CCMSLIB00016211625","spectrum_index":137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tert-Butylaniline","exact_mass":149.121,"inchikey":"WRDWWAVNELMWAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":150.128,"smiles":"NC1=CC=C(C(C)(C)C)C=C1","spectrum_id":"CCMSLIB00016211626","spectrum_index":138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid_2-amino-2-methyl-1-propanol","exact_mass":447.371,"inchikey":"VJMVQUUWDWCFGN-CUYCEIPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.379,"smiles":"C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211627","spectrum_index":139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid_1-(3-aminopropyl)imidazole","exact_mass":483.383,"inchikey":"CZRVQRFJRNRLLK-DDKBJGPJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.39,"smiles":"C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211628","spectrum_index":140},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid_3-amino-1-propanol","exact_mass":433.355,"inchikey":"RYSOAUSJNIXMPP-JSZKKBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.345,"smiles":"C[C@H](CCC(=O)NCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211629","spectrum_index":141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid_(1R,2R)-2-Aminocyclopentanol","exact_mass":459.372,"inchikey":"REKNZMDOFYOCDG-IDYORLFBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.38,"smiles":"C[C@H](CCC(=O)N[C@@H]1CCC[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211630","spectrum_index":142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-tri-tert-butylaniline","exact_mass":261.246,"inchikey":"REJGDSCBQPJPQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.254,"smiles":"CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016211631","spectrum_index":143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid_p-toluidine","exact_mass":465.36,"inchikey":"OBAAPBZIOZAWJF-SENADXEMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.368,"smiles":"Cc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00016211632","spectrum_index":144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":547.364,"inchikey":"QGZKCPAFRDVGKU-NIZKQXCWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.372,"smiles":"C[C@H](CCC(=O)N(C)Cc1ccc(C(F)(F)F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211633","spectrum_index":145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methyl 2-aminothiazole-5-carboxylate","exact_mass":158.015,"inchikey":"UJNNCGWBDJHCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.023,"smiles":"O=C(C1=CN=C(N)S1)OC","spectrum_id":"CCMSLIB00016211634","spectrum_index":146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-bromo-4-aminothieno[3,2-C]pyridine","exact_mass":227.936,"inchikey":"NRVPVUKWJYSNTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.944,"smiles":"Nc1nccc2scc(Br)c12","spectrum_id":"CCMSLIB00016211635","spectrum_index":147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-bromophenol","exact_mass":186.963,"inchikey":"JJNOHJJIVAVDLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":187.971,"smiles":"OC1=CC=C(Br)C(N)=C1","spectrum_id":"CCMSLIB00016211636","spectrum_index":148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-amino-2-(trifluoromethyl)pyridine","exact_mass":162.04,"inchikey":"IBOZOWZSXZNIHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.048,"smiles":"Nc1ccc(nc1)C(F)(F)F","spectrum_id":"CCMSLIB00016211637","spectrum_index":149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(Methylthio) aniline","exact_mass":139.045,"inchikey":"WBRPQQSADOCKCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":140.053,"smiles":"NC1=CC=CC=C1SC","spectrum_id":"CCMSLIB00016211638","spectrum_index":150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oleylamine","exact_mass":267.292,"inchikey":"QGLWBTPVKHMVHM-KTKRTIGZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.3,"smiles":"CCCCCCCC\\C=C/CCCCCCCCN","spectrum_id":"CCMSLIB00016211639","spectrum_index":151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-tri-tert-butylaniline","exact_mass":261.246,"inchikey":"REJGDSCBQPJPQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.254,"smiles":"CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016211640","spectrum_index":152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tert-Butylaniline","exact_mass":149.12,"inchikey":"WRDWWAVNELMWAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":150.128,"smiles":"NC1=CC=C(C(C)(C)C)C=C1","spectrum_id":"CCMSLIB00016211641","spectrum_index":153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_4-amino-1-methylpiperidine","exact_mass":488.398,"inchikey":"AYQBDACFTCDQRS-LOMKPEHXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.406,"smiles":"C[C@H](CCC(=O)NC1CCN(C)CC1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211642","spectrum_index":154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_1-(3-aminopropyl)imidazole","exact_mass":499.378,"inchikey":"GNZZTPXDWIYYFG-RLXCTFRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.385,"smiles":"C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211643","spectrum_index":155},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_3-amino-1-propanol","exact_mass":449.35,"inchikey":"GASVPVKIBWHOFI-MEADAHRTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.34,"smiles":"C[C@H](CCC(=O)NCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211644","spectrum_index":156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_3-amino-1-propanol","exact_mass":449.35,"inchikey":"GASVPVKIBWHOFI-MEADAHRTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.358,"smiles":"C[C@H](CCC(=O)NCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211645","spectrum_index":157},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_2-aminomethylpyrazine","exact_mass":483.346,"inchikey":"XRCQIRCXEWVDIL-BJIGQWJDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.343,"smiles":"C[C@H](CCC(=O)NCc1cnccn1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211646","spectrum_index":158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_2-aminomethylpyrazine","exact_mass":483.346,"inchikey":"XRCQIRCXEWVDIL-BJIGQWJDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.354,"smiles":"C[C@H](CCC(=O)NCc1cnccn1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211647","spectrum_index":159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_(1R,2R)-2-Aminocyclopentanol","exact_mass":475.367,"inchikey":"KFIFIKXRELQGKY-CCJYSBQQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.374,"smiles":"C[C@H](CCC(=O)N[C@@H]1CCC[C@H]1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211648","spectrum_index":160},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_(1R,2R)-2-Aminocyclopentanol","exact_mass":475.367,"inchikey":"KFIFIKXRELQGKY-CCJYSBQQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.356,"smiles":"C[C@H](CCC(=O)N[C@@H]1CCC[C@H]1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211649","spectrum_index":161},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_2-amino-2-methyl-1-propanol","exact_mass":463.366,"inchikey":"DJMXKJGBBQKSCR-JTCYUUAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.363,"smiles":"C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211650","spectrum_index":162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_2-amino-2-methyl-1-propanol","exact_mass":463.366,"inchikey":"DJMXKJGBBQKSCR-JTCYUUAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.374,"smiles":"C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211651","spectrum_index":163},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_2-amino-2-methyl-1-propanol","exact_mass":463.366,"inchikey":"DJMXKJGBBQKSCR-JTCYUUAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.356,"smiles":"C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211652","spectrum_index":164},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_2-aminomethylphenol","exact_mass":497.351,"inchikey":"BZJWNIDRCUAFMO-NBLHSJNYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.337,"smiles":"C[C@H](CCC(=O)NCc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211653","spectrum_index":165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_cis-1-amino-2-indanol","exact_mass":523.366,"inchikey":"DYZIJZBSDQGIJE-FNSFOAJTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.374,"smiles":"C[C@H](CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211654","spectrum_index":166},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_cis-1-amino-2-indanol","exact_mass":523.366,"inchikey":"DYZIJZBSDQGIJE-FNSFOAJTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.363,"smiles":"C[C@H](CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211655","spectrum_index":167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_2-cyclopropylethanamine","exact_mass":459.371,"inchikey":"KVZRRNYUEKXEED-BJIGQWJDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.379,"smiles":"C[C@H](CCC(=O)NCCC1CC1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00016211656","spectrum_index":168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-amino-2-methoxypyridine","exact_mass":124.064,"inchikey":"YXFAOWYMDGUFIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":125.072,"smiles":"COc1ncccc1N","spectrum_id":"CCMSLIB00016211657","spectrum_index":169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methyl 2-aminothiazole-5-carboxylate","exact_mass":158.015,"inchikey":"UJNNCGWBDJHCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.023,"smiles":"O=C(C1=CN=C(N)S1)OC","spectrum_id":"CCMSLIB00016211658","spectrum_index":170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-bromo-4-aminothieno[3,2-C]pyridine","exact_mass":227.936,"inchikey":"NRVPVUKWJYSNTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.944,"smiles":"Nc1nccc2scc(Br)c12","spectrum_id":"CCMSLIB00016211659","spectrum_index":171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-bromophenol","exact_mass":186.963,"inchikey":"JJNOHJJIVAVDLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":187.971,"smiles":"OC1=CC=C(Br)C(N)=C1","spectrum_id":"CCMSLIB00016211660","spectrum_index":172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-amino-2-(trifluoromethyl)pyridine","exact_mass":162.04,"inchikey":"IBOZOWZSXZNIHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.048,"smiles":"Nc1ccc(nc1)C(F)(F)F","spectrum_id":"CCMSLIB00016211661","spectrum_index":173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(Methylthio) aniline","exact_mass":139.045,"inchikey":"WBRPQQSADOCKCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":140.053,"smiles":"NC1=CC=CC=C1SC","spectrum_id":"CCMSLIB00016211662","spectrum_index":174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tert-Butylaniline","exact_mass":149.12,"inchikey":"WRDWWAVNELMWAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":150.128,"smiles":"NC1=CC=C(C(C)(C)C)C=C1","spectrum_id":"CCMSLIB00016211663","spectrum_index":175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_3,5-Diamino-1,2,4-triazole","exact_mass":473.336,"inchikey":"HKUJGKVAMRHZGR-CGSCHUSASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.344,"smiles":"C[C@H](CCC(=O)Nc1n[nH]c(N)n1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211664","spectrum_index":176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oleylamine","exact_mass":267.293,"inchikey":"QGLWBTPVKHMVHM-KTKRTIGZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.3,"smiles":"CCCCCCCC\\C=C/CCCCCCCCN","spectrum_id":"CCMSLIB00016211665","spectrum_index":177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-tri-tert-butylaniline","exact_mass":261.246,"inchikey":"REJGDSCBQPJPQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.254,"smiles":"CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016211666","spectrum_index":178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_1-(3-aminopropyl)imidazole","exact_mass":499.377,"inchikey":"YQSCNNNFDWETBE-KJJSHBOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.385,"smiles":"C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211667","spectrum_index":179},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_2-aminomethylpyrazine","exact_mass":483.346,"inchikey":"RKOGWEDOEWBVKP-FKKYTCBOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.336,"smiles":"C[C@H](CCC(=O)NCc1cnccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211668","spectrum_index":180},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_Cyclopropylamine","exact_mass":431.34,"inchikey":"YGFZJJLIMKONHD-WPCHVMELSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.337,"smiles":"C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211669","spectrum_index":181},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_Cyclopropylamine","exact_mass":431.34,"inchikey":"YGFZJJLIMKONHD-WPCHVMELSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.33,"smiles":"C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211670","spectrum_index":182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_2-amino-2-methyl-1-propanol","exact_mass":463.367,"inchikey":"DXRPSGZIVOPKLV-YCHOJBIXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.375,"smiles":"C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211671","spectrum_index":183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_cis-1-amino-2-indanol","exact_mass":523.366,"inchikey":"CPBXZECFSRWFMD-WMMZFQGRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.374,"smiles":"C[C@H](CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211672","spectrum_index":184},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_cyclopentylamine","exact_mass":459.371,"inchikey":"BRQHBMUIDOWNEN-FKKYTCBOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.358,"smiles":"C[C@H](CCC(=O)NC1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211673","spectrum_index":185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_2-Amino-4-fluorophenol","exact_mass":501.326,"inchikey":"DDUPCKMOTLNPDR-JVUADKRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.333,"smiles":"C[C@H](CCC(=O)Nc1cc(F)ccc1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211674","spectrum_index":186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_Methyl 2-aminothiazole-5-carboxylate","exact_mass":532.297,"inchikey":"JIFUCLUPCOTHHV-XXLISTBLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.305,"smiles":"COC(=O)c1cnc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)s1","spectrum_id":"CCMSLIB00016211675","spectrum_index":187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_1,2,3,4-tetrahydro-1-naphthylamine","exact_mass":521.387,"inchikey":"ZVGRIXZXEMQYEE-AUILQFMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.395,"smiles":"C[C@H](CCC(=O)NC1CCCc2ccccc21)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00016211676","spectrum_index":188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"palmitic-acid","exact_mass":256.24,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.248,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016211677","spectrum_index":189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016211678","spectrum_index":190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_2-hydroxy-nicotinic-acid_D-isoleucine","exact_mass":366.179,"inchikey":"GKWDZDHCFUDVBM-IUODEOHRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.187,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCCCO)C(=O)c1cccnc1O","spectrum_id":"CCMSLIB00016211679","spectrum_index":191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-aceto-3-nitrophenylacetic-acid_abscisic-acid_D-isoleucine","exact_mass":582.266,"inchikey":"YOQWYQHZGZARKN-PZOCFAGISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.274,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C)C(=O)Cc1ccc(C(C)=O)c([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016211680","spectrum_index":192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_4-fluoro-2-methylbenzoic-acid_D-isoleucine","exact_mass":365.195,"inchikey":"IHBAZPHCYLGDJA-ZYFOBHMOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.203,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)c1ccc(F)cc1C)C(=O)C(C)C(C)C","spectrum_id":"CCMSLIB00016211681","spectrum_index":193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_D-isoleucine","exact_mass":359.231,"inchikey":"NHCQVGSKWGOANC-RHSMWYFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.239,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCCCO)C(=O)CCCCCO","spectrum_id":"CCMSLIB00016211682","spectrum_index":194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-fluoro-2-methylbenzoic-acid_4-hydroxy-3-methoxycinnamic-acid_D-isoleucine","exact_mass":443.169,"inchikey":"SFBQMARQUYPXMT-JLCFBVMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.177,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)C=Cc1ccc(O)c(OC)c1)C(=O)c1ccc(F)cc1C","spectrum_id":"CCMSLIB00016211683","spectrum_index":195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_D-isoleucine","exact_mass":402.237,"inchikey":"WNICECRZSWPNAY-ILWWEHDPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.245,"smiles":"CC[C@@H](C)[C@@H](NC(=O)C(C)CCCN(C(=O)CO)C(=O)OC(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016211684","spectrum_index":196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_cyclohexanecarboxylic-acid_D-isoleucine","exact_mass":452.289,"inchikey":"CAKYGZRMCREITR-LPZUGFHBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.297,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)C1CCCCC1)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1","spectrum_id":"CCMSLIB00016211685","spectrum_index":197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_3,5-dimethyl-benzoic-acid_D-isoleucine","exact_mass":427.2,"inchikey":"JZDVQJMTSNWGBB-IIBYNOLFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.207,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)c1cc(C)cc(C)c1)C(=O)c1cc(OC)ccc1OC","spectrum_id":"CCMSLIB00016211686","spectrum_index":198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid_4-methoxy-2-methylbenzoic-acid_D-isoleucine","exact_mass":525.269,"inchikey":"OCRQUVMPIJAHAU-ZZBVLHBTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.277,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C)C(=O)c1ccc(OC)cc1C","spectrum_id":"CCMSLIB00016211687","spectrum_index":199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_D-isoleucine","exact_mass":527.3,"inchikey":"PXJDKZLOABFJQG-JORLQRLNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.307,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCc1c[nH]c2ccccc12)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1","spectrum_id":"CCMSLIB00016211688","spectrum_index":200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"salicylic-acid_O-acetyl-mandelic-acid_D-isoleucine","exact_mass":427.161,"inchikey":"BYYQHXAXRYWENC-ROUURWLGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.168,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)c1ccccc1O)C(=O)C(OC(C)=O)c1ccccc1","spectrum_id":"CCMSLIB00016211689","spectrum_index":201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid_thianaphthene-2-carboxylic-acid_D-isoleucine","exact_mass":537.214,"inchikey":"HRTGBFPDFFIKKR-ZZBVLHBTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.221,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C)C(=O)c1cc2ccccc2s1","spectrum_id":"CCMSLIB00016211690","spectrum_index":202},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_D-isoleucine","exact_mass":307.126,"inchikey":"CZWUWQKPIVSZPZ-BWTWBLBVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.124,"smiles":"CC[C@@H](C)[C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O","spectrum_id":"CCMSLIB00016211691","spectrum_index":203},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_D-isoleucine","exact_mass":307.126,"inchikey":"CZWUWQKPIVSZPZ-BWTWBLBVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.116,"smiles":"CC[C@@H](C)[C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O","spectrum_id":"CCMSLIB00016211692","spectrum_index":204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_D-isoleucine","exact_mass":307.126,"inchikey":"CZWUWQKPIVSZPZ-BWTWBLBVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.134,"smiles":"CC[C@@H](C)[C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O","spectrum_id":"CCMSLIB00016211693","spectrum_index":205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-nicotinic-acid_D-isoleucine","exact_mass":252.112,"inchikey":"IMNBRVKZOKCCNG-VXNVDRBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.119,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1cccnc1O)C(=O)O","spectrum_id":"CCMSLIB00016211694","spectrum_index":206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-pyridazinecarboxylic-acid_D-isoleucine","exact_mass":237.111,"inchikey":"OCASPOYMTAFMMV-VXNVDRBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":238.119,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1cccnn1)C(=O)O","spectrum_id":"CCMSLIB00016211695","spectrum_index":207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_D-isoleucine","exact_mass":283.122,"inchikey":"LGLFJEYCOPBUOW-PRHODGIISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.13,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1c(F)cccc1OC)C(=O)O","spectrum_id":"CCMSLIB00016211697","spectrum_index":208},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorobenzoic-acid_D-isoleucine","exact_mass":253.111,"inchikey":"QHJYSXWNZSFMNK-LDYMZIIASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.101,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1ccccc1F)C(=O)O","spectrum_id":"CCMSLIB00016211698","spectrum_index":209},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_4-phenylbenzoic-acid_D-isoleucine","exact_mass":459.201,"inchikey":"OLQUONWLNISBDF-IQGLISFBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.198,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(=O)c1ccc(OC)cc1C","spectrum_id":"CCMSLIB00016211699","spectrum_index":210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromo-3-nitrobenzoic-acid_D-isoleucine","exact_mass":358.016,"inchikey":"IRAIXFSVOTXQPI-RDDDGLTNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.024,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1Br)C(=O)O","spectrum_id":"CCMSLIB00016211700","spectrum_index":211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_4-methoxy-2-methylbenzoic-acid_D-isoleucine","exact_mass":337.153,"inchikey":"KEJVZAIXWXZDIC-MEBBXXQBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.16,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CO)C(=O)c1ccc(OC)cc1C","spectrum_id":"CCMSLIB00016211701","spectrum_index":212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_D-isoleucine","exact_mass":279.147,"inchikey":"BWAGTHUGLWBKJB-NOZJJQNGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.155,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1ccc(OC)cc1C)C(=O)O","spectrum_id":"CCMSLIB00016211702","spectrum_index":213},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_D-isoleucine","exact_mass":279.147,"inchikey":"BWAGTHUGLWBKJB-NOZJJQNGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.111,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1ccc(OC)cc1C)C(=O)O","spectrum_id":"CCMSLIB00016211703","spectrum_index":214},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methylbenzoic-acid_D-isoleucine","exact_mass":283.098,"inchikey":"XSNNDPKPBQLINC-PRHODGIISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.087,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1c(C)cccc1Cl)C(=O)O","spectrum_id":"CCMSLIB00016211704","spectrum_index":215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.115,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.123,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211705","spectrum_index":216},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-thiazolidine-carboxylic-acid_2-bromophenylacetic-acid_D-isoleucine","exact_mass":442.056,"inchikey":"SJTCTMJFHUFZEF-YTXUZFAGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.046,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)Cc1ccccc1Br)C(=O)C1CSCN1","spectrum_id":"CCMSLIB00016211706","spectrum_index":217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"m-tolyacetic-acid_D-isoleucine","exact_mass":263.153,"inchikey":"CTYTYTPGOSLANV-BXUZGUMPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.161,"smiles":"CC[C@@H](C)[C@@H](NC(=O)Cc1cccc(C)c1)C(=O)O","spectrum_id":"CCMSLIB00016211707","spectrum_index":218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid","exact_mass":198.068,"inchikey":"NNJMFJSKMRYHSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.076,"smiles":"OC(=O)c1ccc(cc1)c2ccccc2","spectrum_id":"CCMSLIB00016211708","spectrum_index":219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-fluoronicotinic-acid_3,5-dihydroxybenzoic-acid_D-isoleucine","exact_mass":390.117,"inchikey":"LBTZHPHDEDWXQV-QLJPJBMISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.125,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)c1ccc(F)nc1)C(=O)c1cc(O)cc(O)c1","spectrum_id":"CCMSLIB00016211709","spectrum_index":220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_D-isoleucine","exact_mass":286.132,"inchikey":"MXJMWIZGPHHEQR-QMTHXVAHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.14,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)O","spectrum_id":"CCMSLIB00016211710","spectrum_index":221},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_D-isoleucine","exact_mass":286.132,"inchikey":"MXJMWIZGPHHEQR-QMTHXVAHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.122,"smiles":"CC[C@@H](C)[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)O","spectrum_id":"CCMSLIB00016211711","spectrum_index":222},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,3-dimethyl-acrylic-acid_4-pentynoic-acid_D-isoleucine","exact_mass":293.163,"inchikey":"KHYGMBKFPYALQB-IUODEOHRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.152,"smiles":"C#CCCC(=O)N(C(=O)C=C(C)C)[C@@H](C(=O)O)[C@H](C)CC","spectrum_id":"CCMSLIB00016211712","spectrum_index":223},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_D-isoleucine","exact_mass":293.199,"inchikey":"BXICSCMKJQFXMC-ZJWDHLRQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.189,"smiles":"CC[C@@H](C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O","spectrum_id":"CCMSLIB00016211713","spectrum_index":224},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_4-acetyl-butyric-acid_D-isoleucine","exact_mass":386.186,"inchikey":"APLAYKWVYPEEDR-BFUOFWGJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.176,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCC(C)=O)C(=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016211714","spectrum_index":225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_4-acetyl-butyric-acid_D-isoleucine","exact_mass":386.186,"inchikey":"APLAYKWVYPEEDR-BFUOFWGJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.194,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCC(C)=O)C(=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016211715","spectrum_index":226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_3(p-tolyl)propionic-acid_D-isoleucine","exact_mass":399.216,"inchikey":"ZOTKXUPPLKDJMY-FOIQADDNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.224,"smiles":"CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCc1ccc(C)cc1)C(=O)c1cc(C)n(C)n1","spectrum_id":"CCMSLIB00016211716","spectrum_index":227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_D-isoleucine","exact_mass":524.29,"inchikey":"UJUSUMUSOKFRKN-CLIADVIRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.298,"smiles":"CCCC(CN(C(=O)OC(C)(C)C)C(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)O)[C@H](C)CC","spectrum_id":"CCMSLIB00016211717","spectrum_index":228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid","exact_mass":173.048,"inchikey":"LOAUVZALPPNFOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.055,"smiles":"OC(=O)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016211718","spectrum_index":229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016211719","spectrum_index":230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_L-phenylalanine","exact_mass":393.215,"inchikey":"HCIXNXANKKEFFT-SFHVURJKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.223,"smiles":"O=C(O)[C@H](Cc1ccccc1)N(C(=O)CCCCCO)C(=O)CCCCCO","spectrum_id":"CCMSLIB00016211720","spectrum_index":231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"furan-2-carboxylic-acid_6-hydroxy-hexanoic-acid_L-phenylalanine","exact_mass":373.15,"inchikey":"YYCZXVRWFCZWEY-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.158,"smiles":"O=C(O)[C@H](Cc1ccccc1)N(C(=O)CCCCCO)C(=O)c1ccco1","spectrum_id":"CCMSLIB00016211721","spectrum_index":232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-dihydroxybenzoic-acid_4-acetylbutyric-acid_L-phenylalanine","exact_mass":413.147,"inchikey":"UUWKCBIBWNQELO-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.155,"smiles":"CC(=O)CCCC(=O)N(C(=O)c1cc(O)cc(O)c1)[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211722","spectrum_index":233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.115,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.123,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211723","spectrum_index":234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_fluorobenzoic-acid_L-phenylalanine","exact_mass":472.184,"inchikey":"VGMNQIXZRPBZKJ-VWLOTQADSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.192,"smiles":"O=C(O)[C@H](Cc1ccccc1)N(C(=O)CCCc1c[nH]c2ccccc12)C(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016211724","spectrum_index":235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_2,3-dimethylbutyric-acid_L-phenylalanine","exact_mass":361.221,"inchikey":"QMLHARBNLLIEBE-HTWSVDAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.229,"smiles":"CC(C)C(C)C(=O)N(C(=O)C(C)C(C)C)[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211725","spectrum_index":236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_L-phenylalanine","exact_mass":467.183,"inchikey":"WXGWUWHTMHWVMH-VWLOTQADSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.191,"smiles":"Cc1cc(C(=O)N(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)O)nn1C","spectrum_id":"CCMSLIB00016211726","spectrum_index":237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_2-fluoro-6-methoxybenzoic-acid_L-phenylalanine","exact_mass":481.151,"inchikey":"DSMYSUPWLGBHEZ-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.159,"smiles":"COc1ccc(OC)c(C(=O)N(C(=O)c2c(F)cccc2OC)[C@@H](Cc2ccccc2)C(=O)O)c1","spectrum_id":"CCMSLIB00016211727","spectrum_index":238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"salicylic-acid_L-phenylalanine","exact_mass":285.1,"inchikey":"AVPUMHMECACQJM-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.108,"smiles":"O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1O","spectrum_id":"CCMSLIB00016211728","spectrum_index":239},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.094,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.091,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016211729","spectrum_index":240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.094,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.102,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016211730","spectrum_index":241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_L-phenylalanine","exact_mass":317.107,"inchikey":"FVMBZFVLQWEVFW-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.115,"smiles":"COc1cccc(F)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211731","spectrum_index":242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_L-phenylalanine","exact_mass":263.152,"inchikey":"HUEXMALYBCLCMN-YUZLPWPTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.16,"smiles":"CC(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211732","spectrum_index":243},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_L-phenylalanine","exact_mass":304.061,"inchikey":"UHRLCDNNLPDMGF-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.059,"smiles":"O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)cn1","spectrum_id":"CCMSLIB00016211733","spectrum_index":244},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_L-phenylalanine","exact_mass":279.147,"inchikey":"JCDXWOVJOYGIHS-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.137,"smiles":"O=C(CCCCCO)N[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211734","spectrum_index":245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_L-phenylalanine","exact_mass":279.147,"inchikey":"JCDXWOVJOYGIHS-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.155,"smiles":"O=C(CCCCCO)N[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211735","spectrum_index":246},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_4-methoxy-2-methylbenzoic-acid_L-phenylalanine","exact_mass":371.137,"inchikey":"BRBHHMXCCYSECV-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.127,"smiles":"COc1ccc(C(=O)N(C(=O)CO)[C@@H](Cc2ccccc2)C(=O)O)c(C)c1","spectrum_id":"CCMSLIB00016211736","spectrum_index":247},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloro-2-methylbenzoic-acid_L-phenylalanine","exact_mass":317.082,"inchikey":"CHDRVLLQYBBPOJ-HNNXBMFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.071,"smiles":"Cc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211737","spectrum_index":248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloro-2-methylbenzoic-acid_L-phenylalanine","exact_mass":317.082,"inchikey":"CHDRVLLQYBBPOJ-HNNXBMFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.09,"smiles":"Cc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211738","spectrum_index":249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-dimethyl-benzoic-acid_L-phenylalanine","exact_mass":297.137,"inchikey":"GGUIXVAWNFNTIC-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.144,"smiles":"Cc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1","spectrum_id":"CCMSLIB00016211739","spectrum_index":250},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_glycolic-acid_L-phenylalanine","exact_mass":366.122,"inchikey":"GZCFKQPGXBFKLT-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.112,"smiles":"O=C(O)[C@H](Cc1ccccc1)N(C(=O)CO)C(=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016211740","spectrum_index":251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_L-phenylalanine","exact_mass":320.116,"inchikey":"XRNFCQYNTUWLRV-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.124,"smiles":"O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016211741","spectrum_index":252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-phenylacetic-acid_L-phenylalanine","exact_mass":299.113,"inchikey":"XBRFTZWYYQDMJM-HNNXBMFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.121,"smiles":"O=C(Cc1ccc(O)cc1)N[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211742","spectrum_index":253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-tolyacetic-acid_L-phenylalanine","exact_mass":508.257,"inchikey":"RAJPPRXHEPZXKS-CGAIIQECSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.265,"smiles":"Cc1ccc(CC(=O)N(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)[C@@H](Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211743","spectrum_index":254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_2-methyl-3-furoic-acid_L-phenylalanine","exact_mass":445.138,"inchikey":"NTZVIOFICGQOLI-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.145,"smiles":"Cc1occc1C(=O)N(C(=O)c1cccc(-n2cnnn2)c1)[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211744","spectrum_index":255},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_2-methyl-3-furoic-acid_L-phenylalanine","exact_mass":445.138,"inchikey":"NTZVIOFICGQOLI-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.127,"smiles":"Cc1occc1C(=O)N(C(=O)c1cccc(-n2cnnn2)c1)[C@@H](Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016211745","spectrum_index":256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_L-phenylalanine","exact_mass":345.137,"inchikey":"HWLNAJHPYNDARJ-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.145,"smiles":"O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016211746","spectrum_index":257},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_L-phenylalanine","exact_mass":531.236,"inchikey":"UJHAGNVKBZFVQZ-TUXUZCGSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.226,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)N(C(=O)c2ccc3ccccc3n2)[C@@H](Cc2ccccc2)C(=O)O)C1","spectrum_id":"CCMSLIB00016211747","spectrum_index":258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid_L-phenylalanine","exact_mass":363.127,"inchikey":"JSOHJGLMPFXQLO-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.135,"smiles":"O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016211748","spectrum_index":259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"m-tolyacetic-acid_cyclohexanecarboxylic-acid_L-asparagine","exact_mass":374.18,"inchikey":"JWGDYPWNTQWQOY-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.188,"smiles":"Cc1cccc(CC(=O)NC(=O)C[C@H](NC(=O)C2CCCCC2)C(=O)O)c1","spectrum_id":"CCMSLIB00016211749","spectrum_index":260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid_p-toluic-acid_L-asparagine","exact_mass":496.228,"inchikey":"RPZAHXLYUUEMBN-FSYKANEPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.236,"smiles":"CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\\C(=O)N[C@@H](CC(=O)NC(=O)c1ccc(C)cc1)C(=O)O","spectrum_id":"CCMSLIB00016211750","spectrum_index":261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid","exact_mass":190.049,"inchikey":"UNTMKIYQHROFCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.057,"smiles":"OC(=O)c1cccc(c1)n2cnnn2","spectrum_id":"CCMSLIB00016211751","spectrum_index":262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_4-methoxy-2-methylbenzoic-acid_L-asparagine","exact_mass":460.16,"inchikey":"WMBBNVZXYKUVOX-QFIPXVFZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.167,"smiles":"COc1ccc(C(=O)NC(=O)C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c(C)c1","spectrum_id":"CCMSLIB00016211752","spectrum_index":263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_1H-indole-2-carboxylic-acid_L-asparagine","exact_mass":383.149,"inchikey":"NTXUSVZZJOSRSX-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.157,"smiles":"C#CCCCCC(=O)N[C@@H](CC(=O)NC(=O)c1cc2ccccc2[nH]1)C(=O)O","spectrum_id":"CCMSLIB00016211753","spectrum_index":264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-dichloroisonicotinic-acid","exact_mass":190.954,"inchikey":"SQSYNRCXIZHKAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.962,"smiles":"OC(=O)c1cc(Cl)nc(Cl)c1","spectrum_id":"CCMSLIB00016211754","spectrum_index":265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"salicylic-acid_4-acetylbutyric-acid_L-asparagine","exact_mass":364.127,"inchikey":"KPPBVVFXWDDDKX-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.135,"smiles":"CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O","spectrum_id":"CCMSLIB00016211755","spectrum_index":266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_furan-2-carboxylic-acid_L-asparagine","exact_mass":348.108,"inchikey":"VPUHDZZOQCBKPV-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.116,"smiles":"Cc1cc(C(=O)NC(=O)C[C@H](NC(=O)c2ccco2)C(=O)O)nn1C","spectrum_id":"CCMSLIB00016211756","spectrum_index":267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_4-hydroxy-phenylacetic-acid_L-asparagine","exact_mass":380.157,"inchikey":"BJAZEZOVUWMYCP-AWEZNQCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.165,"smiles":"O=C(Cc1ccc(O)cc1)NC(=O)C[C@H](NC(=O)CCCCCO)C(=O)O","spectrum_id":"CCMSLIB00016211757","spectrum_index":268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_1H-indole-2-carboxylic-acid_L-asparagine","exact_mass":389.158,"inchikey":"FZACAGWVKOZOSJ-HNNXBMFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.166,"smiles":"O=C(CCCCCO)NC(=O)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O","spectrum_id":"CCMSLIB00016211758","spectrum_index":269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.116,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.124,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211759","spectrum_index":270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-nitrobenzoic-acid_formic-acid_L-asparagine","exact_mass":309.058,"inchikey":"LPXPJQYDMWJRJU-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.066,"smiles":"O=CN[C@@H](CC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O","spectrum_id":"CCMSLIB00016211760","spectrum_index":271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pyrazine-2-carboxylic-acid_3(p-tolyl)propionic-acid_L-asparagine","exact_mass":384.149,"inchikey":"NBJQKAZFWQHOQZ-AWEZNQCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.157,"smiles":"Cc1ccc(CCC(=O)NC(=O)C[C@H](NC(=O)c2cnccn2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211761","spectrum_index":272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_6-heptynoic-acid_L-asparagine","exact_mass":386.186,"inchikey":"UDXWTDFWVBCTHY-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.194,"smiles":"C#CCCCCC(=O)NC(=O)C[C@H](NC(=O)CCc1ccc(C)cc1)C(=O)O","spectrum_id":"CCMSLIB00016211762","spectrum_index":273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_formic-acid_L-asparagine","exact_mass":306.117,"inchikey":"UFAALXJATKLALG-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.125,"smiles":"Cc1ccc(CCC(=O)NC(=O)C[C@H](NC=O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211763","spectrum_index":274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_3-hydroxy-2-methylbenzoic-acid_L-asparagine","exact_mass":442.128,"inchikey":"SSOZEMXIJICOEN-IJSGKQKWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.136,"smiles":"Cc1c(O)cccc1C(=O)N[C@@H](CC(=O)NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O","spectrum_id":"CCMSLIB00016211764","spectrum_index":275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_L-asparagine","exact_mass":284.081,"inchikey":"LIQNGCGNPUVUAF-ZETCQYMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.089,"smiles":"COc1cccc(F)c1C(=O)NC(=O)C[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00016211765","spectrum_index":276},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"anisic-acid_L-asparagine","exact_mass":266.09,"inchikey":"NUGMDZCFJLZWGK-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.08,"smiles":"COc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211766","spectrum_index":277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_L-asparagine","exact_mass":296.101,"inchikey":"NBZKNLGUQVHSSH-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.109,"smiles":"COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1","spectrum_id":"CCMSLIB00016211767","spectrum_index":278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_L-asparagine","exact_mass":294.158,"inchikey":"YFAFLKSEYHRFEL-QBILUMQKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.166,"smiles":"NC(=O)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O","spectrum_id":"CCMSLIB00016211768","spectrum_index":279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid_L-asparagine","exact_mass":330.102,"inchikey":"MFGFXUQJMRGMGI-AWEZNQCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.11,"smiles":"NC(=O)C[C@H](NC(=O)c1ccc(-c2ccccc2)c(F)c1)C(=O)O","spectrum_id":"CCMSLIB00016211769","spectrum_index":280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methyl-3-furoic-acid_thianaphthene-2-carboxylic-acid_L-asparagine","exact_mass":400.065,"inchikey":"PMBINVSJUDKFIW-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.073,"smiles":"Cc1occc1C(=O)N[C@@H](CC(=O)NC(=O)c1cc2ccccc2s1)C(=O)O","spectrum_id":"CCMSLIB00016211770","spectrum_index":281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-dimethylbenzoic-acid_4-methoxy-2-methylbenzoic-acid_L-asparagine","exact_mass":412.164,"inchikey":"NYHUFHWVEKSYBM-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.172,"smiles":"COc1ccc(C(=O)N[C@@H](CC(=O)NC(=O)c2c(C)cccc2C)C(=O)O)c(C)c1","spectrum_id":"CCMSLIB00016211771","spectrum_index":282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-decenoic-acid_L-asparagine","exact_mass":284.174,"inchikey":"SPKRGYABEPCDEW-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.182,"smiles":"C=CCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00016211772","spectrum_index":283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_glucuronic-acid_L-asparagine","exact_mass":454.159,"inchikey":"XVITVQDAELPDFQ-JQJKNKOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.166,"smiles":"Cc1ccc(CCC(=O)NC(=O)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211773","spectrum_index":284},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_glucuronic-acid_L-asparagine","exact_mass":454.159,"inchikey":"XVITVQDAELPDFQ-JQJKNKOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.148,"smiles":"Cc1ccc(CCC(=O)NC(=O)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211774","spectrum_index":285},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurbiprofen_L-asparagine","exact_mass":358.133,"inchikey":"WGVDMBMENWLTAS-NBFOKTCDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.123,"smiles":"CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016211775","spectrum_index":286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(4-isobutylphenyl)propionic-acid_L-asparagine","exact_mass":320.174,"inchikey":"AHNHUIODQVRBOM-IAXJKZSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.182,"smiles":"CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211776","spectrum_index":287},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_2-iodo-5-methoxybenzoic-acid_L-asparagine","exact_mass":490.06,"inchikey":"AEVRXGWOEAWYKP-SBNLOKMTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.05,"smiles":"COc1ccc(I)c(C(=O)N[C@@H](CC(=O)NC(=O)C(C)C(C)C)C(=O)O)c1","spectrum_id":"CCMSLIB00016211777","spectrum_index":288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_2-iodo-5-methoxybenzoic-acid_L-asparagine","exact_mass":490.06,"inchikey":"AEVRXGWOEAWYKP-SBNLOKMTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.068,"smiles":"COc1ccc(I)c(C(=O)N[C@@H](CC(=O)NC(=O)C(C)C(C)C)C(=O)O)c1","spectrum_id":"CCMSLIB00016211778","spectrum_index":289},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid","exact_mass":198.068,"inchikey":"NNJMFJSKMRYHSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.065,"smiles":"OC(=O)c1ccc(cc1)c2ccccc2","spectrum_id":"CCMSLIB00016211779","spectrum_index":290},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid","exact_mass":216.059,"inchikey":"PFKITESTTSWHMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.056,"smiles":"OC(=O)c1ccc(c(F)c1)c2ccccc2","spectrum_id":"CCMSLIB00016211780","spectrum_index":291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-fluoronicotinic-acid_6-hydroxy-hexanoic-acid_L-aspartic acid","exact_mass":370.112,"inchikey":"BTICNCWQDUKUAA-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.12,"smiles":"O=C(O)C[C@@H](C(=O)O)N(C(=O)CCCCCO)C(=O)c1ccc(F)nc1","spectrum_id":"CCMSLIB00016211781","spectrum_index":292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016211782","spectrum_index":293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pyridazinecarboxylic-acid_2,5-dimethoxybenzoic-acid_L-aspartic acid","exact_mass":403.101,"inchikey":"XAIRKZIJOJMOBH-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.109,"smiles":"COc1ccc(OC)c(C(=O)N(C(=O)c2ccnnc2)[C@@H](CC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016211783","spectrum_index":294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(4-isobutylphenyl)propionic-acid_flurbiprofen_L-aspartic acid","exact_mass":547.232,"inchikey":"DGELWYIFWDYANF-ZAFMFWTISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.24,"smiles":"CC(C)Cc1ccc(C(C)C(=O)N(C(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)[C@@H](CC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211784","spectrum_index":295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid","exact_mass":277.943,"inchikey":"DASWULXFGZZRIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.951,"smiles":"COc1ccc(I)c(c1)C(O)=O","spectrum_id":"CCMSLIB00016211785","spectrum_index":296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-aceto-3-nitrophenylacetic-acid_2-furoic-acid_L-aspartic acid","exact_mass":432.089,"inchikey":"ZBLWEDLZPUEMAG-AWEZNQCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.096,"smiles":"CC(=O)c1ccc(CC(=O)N(C(=O)c2ccco2)[C@@H](CC(=O)O)C(=O)O)cc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016211786","spectrum_index":297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.116,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.124,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211787","spectrum_index":298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_flurbiprofen_L-aspartic acid","exact_mass":467.18,"inchikey":"YJXWESPANPPJKR-UGNFMNBCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.188,"smiles":"C#CCCCCC(=O)N(C(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)[C@@H](CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016211788","spectrum_index":299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-hydroxy-benzoic-acid_L-aspartic acid","exact_mass":253.059,"inchikey":"XNEKKBFYRQYNOH-QMMMGPOBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.067,"smiles":"O=C(O)C[C@H](NC(=O)c1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016211789","spectrum_index":300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethynyl-benzoic-acid_L-aspartic acid","exact_mass":261.064,"inchikey":"KWCQVWKLZIWUHW-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.072,"smiles":"C#Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211790","spectrum_index":301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid_L-aspartic acid","exact_mass":392.971,"inchikey":"SXKZNIAYULTZSS-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.979,"smiles":"COc1ccc(I)c(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016211791","spectrum_index":302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_4-hydroxy-phenylacetic-acid_L-aspartic acid","exact_mass":325.08,"inchikey":"MBMIHOFOOYLEBT-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.088,"smiles":"O=C(O)C[C@@H](C(=O)O)N(C(=O)CO)C(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016211792","spectrum_index":303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_L-aspartic acid","exact_mass":265.095,"inchikey":"YDZCWLIUWYCJRP-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.103,"smiles":"CCc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211793","spectrum_index":304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_L-aspartic acid","exact_mass":295.142,"inchikey":"ZYJOGMKYRKMTQO-QBILUMQKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.15,"smiles":"O=C(O)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O","spectrum_id":"CCMSLIB00016211794","spectrum_index":305},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_L-aspartic acid","exact_mass":279.111,"inchikey":"MTUOQQXJHOWIBR-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.101,"smiles":"Cc1ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211795","spectrum_index":306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-decenoic-acid_L-aspartic acid","exact_mass":285.158,"inchikey":"MKLUHZJDESHYIC-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.166,"smiles":"C=CCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016211796","spectrum_index":307},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_3(p-tolyl)propionic-acid_L-aspartic acid","exact_mass":455.142,"inchikey":"XVGCLAOCEZIVNX-JQJKNKOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.132,"smiles":"Cc1ccc(CCC(=O)N(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](CC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211797","spectrum_index":308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_3(p-tolyl)propionic-acid_L-aspartic acid","exact_mass":455.142,"inchikey":"XVGCLAOCEZIVNX-JQJKNKOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.15,"smiles":"Cc1ccc(CCC(=O)N(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](CC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211798","spectrum_index":309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(4-isobutylphenyl)propionic-acid_L-aspartic acid","exact_mass":321.158,"inchikey":"JVVIRHUMGDELPC-IAXJKZSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.166,"smiles":"CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211799","spectrum_index":310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorobenzoic-acid_indole-3-butyric-acid_L-aspartic acid","exact_mass":440.138,"inchikey":"FJLCGCMCWFQQME-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.146,"smiles":"O=C(O)C[C@@H](C(=O)O)N(C(=O)CCCc1c[nH]c2ccccc12)C(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016211800","spectrum_index":311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016211801","spectrum_index":312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-thiazolidine-carboxylic-acid_formic-acid_Tyramine","exact_mass":319.099,"inchikey":"XUSLFFRILVULTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.107,"smiles":"O=CN(CCc1c[nH]c2ccc(O)cc12)C(=O)C1CSCN1","spectrum_id":"CCMSLIB00016211802","spectrum_index":313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_formic-acid_Tyramine","exact_mass":318.158,"inchikey":"RDMAIZLTFVIHQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.166,"smiles":"O=CN(CCc1c[nH]c2ccc(O)cc12)C(=O)CCCCCO","spectrum_id":"CCMSLIB00016211803","spectrum_index":314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_glycolic-acid_L-tryptophan","exact_mass":360.169,"inchikey":"URHDOSQOMQWNIB-INSVYWFGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.177,"smiles":"CC(C)C(C)C(=O)N(C(=O)CO)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016211804","spectrum_index":315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_L-tryptophan","exact_mass":432.227,"inchikey":"UUMITDXDXOXCSQ-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.234,"smiles":"O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(C(=O)CCCCCO)C(=O)CCCCCO","spectrum_id":"CCMSLIB00016211805","spectrum_index":316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-difluorobenzoic-acid_cyclopropanecarboxylic-acid_L-tryptophan","exact_mass":412.127,"inchikey":"JWQPPOWMOGAOIA-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.135,"smiles":"O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(C(=O)c1cc(F)cc(F)c1)C(=O)C1CC1","spectrum_id":"CCMSLIB00016211806","spectrum_index":317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_3,5-dihydroxybenzoic-acid_L-tryptophan","exact_mass":454.173,"inchikey":"FGBGRIALMKLSIQ-NRFANRHFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.181,"smiles":"O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(C(=O)CCCCCO)C(=O)c1cc(O)cc(O)c1","spectrum_id":"CCMSLIB00016211807","spectrum_index":318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.116,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.123,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211808","spectrum_index":319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-thiazolidine-carboxylic-acid_Tyramine","exact_mass":291.105,"inchikey":"DXVTZRCIHTVCAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.113,"smiles":"O=C(NCCc1c[nH]c2ccc(O)cc12)C1CSCN1","spectrum_id":"CCMSLIB00016211809","spectrum_index":320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbenzoic-acid_4-thiazolidine-carboxylic-acid_L-tryptophan","exact_mass":451.157,"inchikey":"OATURBXPXPCQGC-BGERDNNASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.165,"smiles":"Cc1cccc(C(=O)N2CSCC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1C","spectrum_id":"CCMSLIB00016211810","spectrum_index":321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_flurbiprofen_L-tryptophan","exact_mass":606.194,"inchikey":"BZWPUDGSUGUQKD-RXQBUITGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.202,"smiles":"CC(C(=O)N(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016211811","spectrum_index":322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_6-heptynoic-acid_L-tryptophan","exact_mass":455.186,"inchikey":"DBXYZZFEIWDADF-DEOSSOPVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.193,"smiles":"C#CCCCCC(=O)N(C(=O)c1cc2ccccc2[nH]1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016211812","spectrum_index":323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_9-decenoic-acid_L-tryptophan","exact_mass":414.216,"inchikey":"PVWRCINPEJQGSU-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.224,"smiles":"C=CCCCCCCCC(=O)N(C(=O)CO)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016211813","spectrum_index":324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_4-thiazolidine-carboxylic-acid_Tyramine","exact_mass":405.169,"inchikey":"IVJGDSKJRBZNOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.176,"smiles":"O=C(CCCCCO)N(CCc1c[nH]c2ccc(O)cc12)C(=O)C1CSCN1","spectrum_id":"CCMSLIB00016211814","spectrum_index":325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"O-acetyl-mandelic-acid_abscisic-acid_Tyramine","exact_mass":598.279,"inchikey":"FGPPODISKVGNTK-UJKXPYHESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.286,"smiles":"CC(=O)OC(C(=O)N(CCc1c[nH]c2ccc(O)cc12)C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C)c1ccccc1","spectrum_id":"CCMSLIB00016211815","spectrum_index":326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"furan-2-carboxylic-acid_4-ethyl-benzoic-acid_L-tryptophan","exact_mass":430.15,"inchikey":"ORFCJTFTCPDDPF-NRFANRHFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.158,"smiles":"CCc1ccc(C(=O)N(C(=O)c2ccco2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211816","spectrum_index":327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-2-methyl-2-butenoic-acid_3,5-difluorobenzoic-acid_Tyramine","exact_mass":398.146,"inchikey":"VEKUYGVABZFJAP-QLKAYGNNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.153,"smiles":"C/C=C(\\C)C(=O)N(CCc1c[nH]c2ccc(O)cc12)C(=O)c1cc(F)cc(F)c1","spectrum_id":"CCMSLIB00016211817","spectrum_index":328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_2,3-dimethylbutyric-acid_L-tryptophan","exact_mass":487.247,"inchikey":"AFMHPUSEDJLCSY-SYCQMTRVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.255,"smiles":"CC(C)C(C)C(=O)N(C(=O)CCCc1c[nH]c2ccccc12)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016211818","spectrum_index":329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid","exact_mass":190.049,"inchikey":"UNTMKIYQHROFCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.057,"smiles":"OC(=O)c1cccc(c1)n2cnnn2","spectrum_id":"CCMSLIB00016211819","spectrum_index":330},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_glycolic-acid_Tyramine","exact_mass":292.106,"inchikey":"URXVUFYGLCMAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.103,"smiles":"O=C(CO)N(CCc1c[nH]c2ccc(O)cc12)C(=O)CO","spectrum_id":"CCMSLIB00016211820","spectrum_index":331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-nicotinic-acid_L-tryptophan","exact_mass":325.107,"inchikey":"IBNGNIWLQWBNNW-AWEZNQCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.114,"smiles":"O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccnc1O","spectrum_id":"CCMSLIB00016211821","spectrum_index":332},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_glycolic-acid_Tyramine","exact_mass":332.173,"inchikey":"HUYNXZONHLKGGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.163,"smiles":"CC(C)C(C)C(=O)N(CCc1c[nH]c2ccc(O)cc12)C(=O)CO","spectrum_id":"CCMSLIB00016211822","spectrum_index":333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_L-tryptophan","exact_mass":376.129,"inchikey":"ZKOOTMQANALRDR-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.136,"smiles":"O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016211823","spectrum_index":334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid_4-trifluoromethyl-benzoic-acid_Tyramine","exact_mass":594.246,"inchikey":"NHZOXWSIOWUOLE-GXOABRLFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":595.254,"smiles":"CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\\C(=O)N(CCc1c[nH]c2ccc(O)cc12)C(=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016211824","spectrum_index":335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-3-methoxycinnamic-acid_L-tryptophan","exact_mass":380.138,"inchikey":"HWNQLJZAUDPNGG-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.145,"smiles":"COc1cc(C=CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1O","spectrum_id":"CCMSLIB00016211825","spectrum_index":336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.093,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.101,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016211826","spectrum_index":337},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.093,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.091,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016211827","spectrum_index":338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_L-tryptophan","exact_mass":356.117,"inchikey":"IGRSOHFGGOVSFE-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.125,"smiles":"O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[SH]1C=CC2=C1CCC2","spectrum_id":"CCMSLIB00016211828","spectrum_index":339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_formic-acid_Tyramine","exact_mass":356.111,"inchikey":"SLAUMWUOWYPBQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.119,"smiles":"COc1cccc(F)c1C(=O)N(C=O)CCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00016211829","spectrum_index":340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"formic-acid_2,5-dimethoxybenzoic-acid_Tyramine","exact_mass":368.137,"inchikey":"WYVOBIAKBINEPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.145,"smiles":"COc1ccc(OC)c(C(=O)N(C=O)CCc2c[nH]c3ccc(O)cc23)c1","spectrum_id":"CCMSLIB00016211830","spectrum_index":341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethynyl-benzoic-acid_L-tryptophan","exact_mass":332.116,"inchikey":"BEEDPVYRSAJADN-SFHVURJKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.124,"smiles":"C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1","spectrum_id":"CCMSLIB00016211831","spectrum_index":342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid_formic-acid_Tyramine","exact_mass":464.023,"inchikey":"RSTYOHGPZBWEHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.031,"smiles":"COc1ccc(I)c(C(=O)N(C=O)CCc2c[nH]c3ccc(O)cc23)c1","spectrum_id":"CCMSLIB00016211832","spectrum_index":343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-chloro-2-methylbenzoic-acid_L-tryptophan","exact_mass":356.093,"inchikey":"UHKKMRCQAKCQOJ-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.101,"smiles":"Cc1c(Cl)cccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016211833","spectrum_index":344},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid","exact_mass":198.068,"inchikey":"NNJMFJSKMRYHSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.065,"smiles":"OC(=O)c1ccc(cc1)c2ccccc2","spectrum_id":"CCMSLIB00016211836","spectrum_index":345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid","exact_mass":198.068,"inchikey":"NNJMFJSKMRYHSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.076,"smiles":"OC(=O)c1ccc(cc1)c2ccccc2","spectrum_id":"CCMSLIB00016211837","spectrum_index":346},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbenzoic-acid_formic-acid_Tyramine","exact_mass":336.147,"inchikey":"DTQPLWDMGUNQOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.137,"smiles":"Cc1cccc(C(=O)N(C=O)CCc2c[nH]c3ccc(O)cc23)c1C","spectrum_id":"CCMSLIB00016211838","spectrum_index":347},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_2-methoxyquinoline-4-carboxylic-acid_Tyramine","exact_mass":419.148,"inchikey":"XTACBHSUUQCNNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.137,"smiles":"COc1cc(C(=O)N(CCc2c[nH]c3ccc(O)cc23)C(=O)CO)c2ccccc2n1","spectrum_id":"CCMSLIB00016211839","spectrum_index":348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-dihydroxybenzoic-acid_4-acetyl-butyric-acid_L-tryptophan","exact_mass":452.158,"inchikey":"OVTCHDQAYVBZIG-NRFANRHFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.166,"smiles":"CC(=O)CCCC(=O)N(C(=O)c1cc(O)cc(O)c1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016211840","spectrum_index":349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_L-tryptophan","exact_mass":366.195,"inchikey":"IIFQMULVPXMHCV-JRUMVTRASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.202,"smiles":"O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211841","spectrum_index":350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_L-tryptophan","exact_mass":384.148,"inchikey":"FXWFEMSXANYXKN-QFIPXVFZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.155,"smiles":"O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016211842","spectrum_index":351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid_cadaverine","exact_mass":255.114,"inchikey":"CLPRSGASKOBFDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.122,"smiles":"Cc1ccc(C(=O)NCCCCCN)c(Cl)n1","spectrum_id":"CCMSLIB00016211843","spectrum_index":352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid","exact_mass":173.048,"inchikey":"LOAUVZALPPNFOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.056,"smiles":"OC(=O)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016211844","spectrum_index":353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodobenzoic-acid_cadaverine","exact_mass":332.038,"inchikey":"XGWJNMHSBSWUSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.046,"smiles":"NCCCCCNC(=O)c1ccccc1I","spectrum_id":"CCMSLIB00016211845","spectrum_index":354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016211846","spectrum_index":355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid_cadaverine","exact_mass":362.049,"inchikey":"ZAGXKJWEONQXKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.057,"smiles":"COc1ccc(I)c(C(=O)NCCCCCN)c1","spectrum_id":"CCMSLIB00016211847","spectrum_index":356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_cadaverine","exact_mass":245.153,"inchikey":"LOKFGGVCUUWRJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.161,"smiles":"NCCCCCNC(=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016211848","spectrum_index":357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_cadaverine","exact_mass":264.22,"inchikey":"NXRFJILCJYTLNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.228,"smiles":"NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211849","spectrum_index":358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine","exact_mass":342.18,"inchikey":"IYEJBIVIYPXCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.188,"smiles":"O=C(NCCCCCNC(=O)C1CC1)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016211850","spectrum_index":359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-dichloroisonicotinic-acid","exact_mass":190.954,"inchikey":"SQSYNRCXIZHKAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.962,"smiles":"OC(=O)c1cc(Cl)nc(Cl)c1","spectrum_id":"CCMSLIB00016211851","spectrum_index":360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-benzoic-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine","exact_mass":398.184,"inchikey":"OUWFGNVWKRTZLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.192,"smiles":"COc1cc(C=CC(=O)NCCCCCNC(=O)c2cccc(O)c2)ccc1O","spectrum_id":"CCMSLIB00016211852","spectrum_index":361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"O-acetyl-mandelic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine","exact_mass":450.202,"inchikey":"SDEMDEZYIRIWLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.209,"smiles":"CC(=O)OC(C(=O)NCCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1","spectrum_id":"CCMSLIB00016211853","spectrum_index":362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_2,3-dimethylbutyric-acid_cadaverine","exact_mass":322.237,"inchikey":"JDNCSCMIMGVGKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.244,"smiles":"Cc1cc(C(=O)NCCCCCNC(=O)C(C)C(C)C)nn1C","spectrum_id":"CCMSLIB00016211854","spectrum_index":363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_2-iodo-5-methoxybenzoic-acid_cadaverine","exact_mass":534.086,"inchikey":"YVSCUUFYTXFLLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.094,"smiles":"COc1ccc(I)c(C(=O)NCCCCCNC(=O)c2cccc(-n3cnnn3)c2)c1","spectrum_id":"CCMSLIB00016211855","spectrum_index":364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoronicotinic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_cadaverine","exact_mass":436.247,"inchikey":"CVWODSIXZIILSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.255,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCCNC(=O)c2cccnc2F)C1","spectrum_id":"CCMSLIB00016211856","spectrum_index":365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_cadaverine","exact_mass":485.275,"inchikey":"BVZUNDRCZVFTJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.283,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCCNC(=O)c2cccc(-n3cnnn3)c2)C1","spectrum_id":"CCMSLIB00016211857","spectrum_index":366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.115,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.123,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211858","spectrum_index":367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_5-chloropicolinic-acid_cadaverine","exact_mass":396.136,"inchikey":"XUPVIKURHHJPRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.143,"smiles":"O=C(NCCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(Cl)cn1","spectrum_id":"CCMSLIB00016211859","spectrum_index":368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pyrazine-2-carboxylic-acid_cadaverine","exact_mass":208.133,"inchikey":"MWWXANDXGCPDBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.14,"smiles":"NCCCCCNC(=O)c1cnccn1","spectrum_id":"CCMSLIB00016211860","spectrum_index":369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"anisic-acid_cadaverine","exact_mass":236.152,"inchikey":"KIQIRDRCLNBXDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":237.16,"smiles":"COc1ccc(C(=O)NCCCCCN)cc1","spectrum_id":"CCMSLIB00016211861","spectrum_index":370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-hydroxy-benzoic-acid_cadaverine","exact_mass":222.137,"inchikey":"YAUDROZIHBGOKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.145,"smiles":"NCCCCCNC(=O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016211862","spectrum_index":371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_cadaverine","exact_mass":224.164,"inchikey":"NPUMGTIGEWXXBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":225.172,"smiles":"Cc1cc(C(=O)NCCCCCN)nn1C","spectrum_id":"CCMSLIB00016211863","spectrum_index":372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_cadaverine","exact_mass":254.143,"inchikey":"PRLWSBCIOJIYMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.151,"smiles":"COc1cccc(F)c1C(=O)NCCCCCN","spectrum_id":"CCMSLIB00016211864","spectrum_index":373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_cadaverine","exact_mass":210.173,"inchikey":"FZPVRYSRKKDAED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":211.181,"smiles":"C#CCCCCC(=O)NCCCCCN","spectrum_id":"CCMSLIB00016211865","spectrum_index":374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_cadaverine","exact_mass":200.189,"inchikey":"YYWILKMVAYHQIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":201.197,"smiles":"CC(C)C(C)C(=O)NCCCCCN","spectrum_id":"CCMSLIB00016211866","spectrum_index":375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-fluoro-2-methylbenzoic-acid_cadaverine","exact_mass":238.148,"inchikey":"KFMYHPQXZKVIFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":239.156,"smiles":"Cc1cc(F)ccc1C(=O)NCCCCCN","spectrum_id":"CCMSLIB00016211867","spectrum_index":376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_4-acetyl-butyric-acid_cadaverine","exact_mass":360.238,"inchikey":"PANUVADSIGNLMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.246,"smiles":"CC(=O)CCCC(=O)NCCCCCNC(=O)CCc1ccc(C)cc1","spectrum_id":"CCMSLIB00016211868","spectrum_index":377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_cadaverine","exact_mass":234.173,"inchikey":"WFJIDGFPHZIUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":235.181,"smiles":"CCc1ccc(C(=O)NCCCCCN)cc1","spectrum_id":"CCMSLIB00016211869","spectrum_index":378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-chloro-2-methylbenzoic-acid_cadaverine","exact_mass":254.119,"inchikey":"VTEGKCCKELLUMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.127,"smiles":"Cc1cc(Cl)ccc1C(=O)NCCCCCN","spectrum_id":"CCMSLIB00016211870","spectrum_index":379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tolyacetic-acid_cadaverine","exact_mass":234.173,"inchikey":"KONCSEFEWPLPMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":235.181,"smiles":"Cc1ccc(CC(=O)NCCCCCN)cc1","spectrum_id":"CCMSLIB00016211871","spectrum_index":380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-trifluoromethyl-benzoic-acid_cadaverine","exact_mass":274.13,"inchikey":"SKEBNLDPPYSJHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.138,"smiles":"NCCCCCNC(=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016211872","spectrum_index":381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pyridazinecarboxylic-acid_2-furoic-acid_cadaverine","exact_mass":302.135,"inchikey":"BLFGIIIXABIMIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.143,"smiles":"O=C(NCCCCCNC(=O)c1ccco1)c1ccnnc1","spectrum_id":"CCMSLIB00016211873","spectrum_index":382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_3,5-dihydroxybenzoic-acid_cadaverine","exact_mass":410.168,"inchikey":"CCICZTITLACUTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.176,"smiles":"O=C(NCCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1cc(O)cc(O)c1","spectrum_id":"CCMSLIB00016211874","spectrum_index":383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid_cyclopropanecarboxylic-acid_cadaverine","exact_mass":323.14,"inchikey":"FRMYWILPKOOUGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.148,"smiles":"Cc1ccc(C(=O)NCCCCCNC(=O)C2CC2)c(Cl)n1","spectrum_id":"CCMSLIB00016211875","spectrum_index":384},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid_cyclopropanecarboxylic-acid_cadaverine","exact_mass":323.14,"inchikey":"FRMYWILPKOOUGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.13,"smiles":"Cc1ccc(C(=O)NCCCCCNC(=O)C2CC2)c(Cl)n1","spectrum_id":"CCMSLIB00016211876","spectrum_index":385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_p-hydroxy-benzoic-acid_cadaverine","exact_mass":344.185,"inchikey":"OUGINPAPHMJOPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.193,"smiles":"Cc1cc(C(=O)NCCCCCNC(=O)c2ccc(O)cc2)nn1C","spectrum_id":"CCMSLIB00016211878","spectrum_index":386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-benzoic-acid_3-hydroxy-benzoic-acid_cadaverine","exact_mass":342.158,"inchikey":"IYBQRCJJRSOAMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.166,"smiles":"O=C(NCCCCCNC(=O)c1cccc(O)c1)c1cccc(O)c1","spectrum_id":"CCMSLIB00016211879","spectrum_index":387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_2-chloro-6-methyl-nicotinic-acid_cadaverine","exact_mass":335.139,"inchikey":"UEFFPDXOYKGKFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.147,"smiles":"C#CCCC(=O)NCCCCCNC(=O)c1ccc(C)nc1Cl","spectrum_id":"CCMSLIB00016211880","spectrum_index":388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_3-hydroxy-benzoic-acid_cadaverine","exact_mass":344.185,"inchikey":"FJEGQTXKOOCBHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.193,"smiles":"Cc1cc(C(=O)NCCCCCNC(=O)c2cccc(O)c2)nn1C","spectrum_id":"CCMSLIB00016211881","spectrum_index":389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-pyridazinecarboxylic-acid_furan-2-carboxylic-acid_cadaverine","exact_mass":302.135,"inchikey":"CCWDWPPKNRYCJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.143,"smiles":"O=C(NCCCCCNC(=O)c1ccco1)c1cccnn1","spectrum_id":"CCMSLIB00016211882","spectrum_index":390},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine","exact_mass":354.18,"inchikey":"MFHCVROLJPLTAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.17,"smiles":"C#CCCC(=O)NCCCCCNC(=O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016211883","spectrum_index":391},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-nicotinic-acid_mandelic-acid_cadaverine","exact_mass":357.172,"inchikey":"BDXIEINZMLGSJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.162,"smiles":"O=C(NCCCCCNC(=O)C(O)c1ccccc1)c1cccnc1O","spectrum_id":"CCMSLIB00016211884","spectrum_index":392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_4-methoxy-2-methylbenzoic-acid_cadaverine","exact_mass":308.173,"inchikey":"QOHBECUINORPNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.181,"smiles":"COc1ccc(C(=O)NCCCCCNC(=O)CO)c(C)c1","spectrum_id":"CCMSLIB00016211885","spectrum_index":393},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_cyclobutanecarboxylic-acid_cadaverine","exact_mass":356.196,"inchikey":"BSHIXPBHHIKKGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.185,"smiles":"O=C(NCCCCCNC(=O)C1CCC1)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016211886","spectrum_index":394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-furoic-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine","exact_mass":372.168,"inchikey":"GIDVECISOINCLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.176,"smiles":"COc1cc(C=CC(=O)NCCCCCNC(=O)c2ccco2)ccc1O","spectrum_id":"CCMSLIB00016211887","spectrum_index":395},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-furoic-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine","exact_mass":372.168,"inchikey":"GIDVECISOINCLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.158,"smiles":"COc1cc(C=CC(=O)NCCCCCNC(=O)c2ccco2)ccc1O","spectrum_id":"CCMSLIB00016211888","spectrum_index":396},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_6-heptynoic-acid_cadaverine","exact_mass":290.199,"inchikey":"FZMOXHJSUJIYLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.189,"smiles":"C#CCCCCC(=O)NCCCCCNC(=O)CCC#C","spectrum_id":"CCMSLIB00016211889","spectrum_index":397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_cyclopropanecarboxylic-acid_cadaverine","exact_mass":346.175,"inchikey":"YXLAKCKGGDMZTL-RNJOBUHISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.183,"smiles":"O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCCCCNC(=O)C1CC1","spectrum_id":"CCMSLIB00016211890","spectrum_index":398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_2-bromophenylacetic-acid_cadaverine","exact_mass":366.094,"inchikey":"GUSUGHOQVHZRLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.102,"smiles":"O=C(Cc1ccccc1Br)NCCCCCNC(=O)C1CC1","spectrum_id":"CCMSLIB00016211891","spectrum_index":399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetylbutyric-acid_5-chloro-2-methylbenzoic-acid_cadaverine","exact_mass":366.171,"inchikey":"JQLSMSGHELWBFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.179,"smiles":"CC(=O)CCCC(=O)NCCCCCNC(=O)c1cc(Cl)ccc1C","spectrum_id":"CCMSLIB00016211892","spectrum_index":400},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetylbutyric-acid_5-chloro-2-methylbenzoic-acid_cadaverine","exact_mass":366.171,"inchikey":"JQLSMSGHELWBFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.161,"smiles":"CC(=O)CCCC(=O)NCCCCCNC(=O)c1cc(Cl)ccc1C","spectrum_id":"CCMSLIB00016211893","spectrum_index":401},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-nitrobenzoic-acid_3,3-dimethyl-acrylic-acid_cadaverine","exact_mass":333.169,"inchikey":"TZBMPTYVSMARCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.158,"smiles":"CC(C)=CC(=O)NCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016211894","spectrum_index":402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_3-hydroxy-benzoic-acid_cadaverine","exact_mass":386.184,"inchikey":"ZTPLTXNIKZUIEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.192,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2cccc(O)c2)c1","spectrum_id":"CCMSLIB00016211895","spectrum_index":403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_cadaverine","exact_mass":388.211,"inchikey":"QKSIRCUQVUFQTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.219,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2cc(C)n(C)n2)c1","spectrum_id":"CCMSLIB00016211896","spectrum_index":404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_4-chloro-2-methylbenzoic-acid_cadaverine","exact_mass":322.144,"inchikey":"KXOQQHTUOQYEDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.152,"smiles":"Cc1cc(Cl)ccc1C(=O)NCCCCCNC(=O)C1CC1","spectrum_id":"CCMSLIB00016211897","spectrum_index":405},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"furan-2-carboxylic-acid_5-chloropicolinic-acid_cadaverine","exact_mass":335.104,"inchikey":"TVNNXTIFSGKPKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.093,"smiles":"O=C(NCCCCCNC(=O)c1ccco1)c1ccc(Cl)cn1","spectrum_id":"CCMSLIB00016211898","spectrum_index":406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodobenzoic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine","exact_mass":504.077,"inchikey":"OLBFAYUXQVQVOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.085,"smiles":"O=C(NCCCCCNC(=O)c1ccccc1I)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016211899","spectrum_index":407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_trans-2-methyl-2-butenoic-acid_cadaverine","exact_mass":348.205,"inchikey":"KWQDWUVPEAJZRY-LHHJGKSTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.213,"smiles":"C/C=C(\\C)C(=O)NCCCCCNC(=O)c1cc(OC)ccc1OC","spectrum_id":"CCMSLIB00016211900","spectrum_index":408},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid_2,5-dimethoxybenzoic-acid_cadaverine","exact_mass":419.161,"inchikey":"GBYMEQQIWFKSIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.151,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc(C)nc2Cl)c1","spectrum_id":"CCMSLIB00016211901","spectrum_index":409},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,3-dimethyl-acrylic-acid_4-ethynyl-benzoic-acid_cadaverine","exact_mass":312.184,"inchikey":"YDBFPTIBIDKWPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.173,"smiles":"C#Cc1ccc(C(=O)NCCCCCNC(=O)C=C(C)C)cc1","spectrum_id":"CCMSLIB00016211902","spectrum_index":410},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methyl-3-furoic-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine","exact_mass":386.182,"inchikey":"JJTQDPBKIXFWEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.172,"smiles":"COc1cc(C=CC(=O)NCCCCCNC(=O)c2ccoc2C)ccc1O","spectrum_id":"CCMSLIB00016211903","spectrum_index":411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-3-methoxycinnamic-acid_thianaphthene-2-carboxylic-acid_cadaverine","exact_mass":438.157,"inchikey":"FKGQCMZFDADTDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.165,"smiles":"COc1cc(C=CC(=O)NCCCCCNC(=O)c2cc3ccccc3s2)ccc1O","spectrum_id":"CCMSLIB00016211904","spectrum_index":412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-tetrazol-1-yl)benzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine","exact_mass":438.202,"inchikey":"FOUHQVYEKXHIBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.209,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2cccc(-n3cnnn3)c2)c1","spectrum_id":"CCMSLIB00016211905","spectrum_index":413},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_p-hydroxy-benzoic-acid_cadaverine","exact_mass":407.221,"inchikey":"LNDZLHVCGDCERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.211,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016211906","spectrum_index":414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_p-hydroxy-benzoic-acid_cadaverine","exact_mass":407.221,"inchikey":"LNDZLHVCGDCERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.229,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016211907","spectrum_index":415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_cadaverine","exact_mass":409.248,"inchikey":"QSNIHYSBQRYFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.256,"smiles":"Cc1cc(C(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)nn1C","spectrum_id":"CCMSLIB00016211908","spectrum_index":416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_furan-2-carboxylic-acid_cadaverine","exact_mass":381.205,"inchikey":"QSHUKMDVUZYTSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.213,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1ccco1","spectrum_id":"CCMSLIB00016211909","spectrum_index":417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-hydroxy-benzoic-acid_quinaldic-acid_cadaverine","exact_mass":377.173,"inchikey":"NVJBZVVGDNCTJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.181,"smiles":"O=C(NCCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016211910","spectrum_index":418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_2-chloro-6-methyl-nicotinic-acid_cadaverine","exact_mass":440.198,"inchikey":"GIWRRJWGMRBDQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.206,"smiles":"Cc1ccc(C(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)c(Cl)n1","spectrum_id":"CCMSLIB00016211911","spectrum_index":419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_indole-3-butyric-acid_cadaverine","exact_mass":459.237,"inchikey":"QOWJWAHNUMDJCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.245,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016211912","spectrum_index":420},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_cadaverine","exact_mass":379.201,"inchikey":"KYQURFSWEYERCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.191,"smiles":"Cc1cc(C(=O)NCCCCCNC(=O)c2ccc3ccccc3n2)nn1C","spectrum_id":"CCMSLIB00016211913","spectrum_index":421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine","exact_mass":463.248,"inchikey":"DQDPHNOQDWRWOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.256,"smiles":"COc1cc(C=CC(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)ccc1O","spectrum_id":"CCMSLIB00016211914","spectrum_index":422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_trans-2-methyl-2-butenoic-acid_cadaverine","exact_mass":339.195,"inchikey":"RFVOWZVQMARNCY-CRKCGEKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.202,"smiles":"C/C=C(\\C)C(=O)NCCCCCNC(=O)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016211915","spectrum_index":423},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-tetrazol-1-yl)benzoic-acid_quinaldic-acid_cadaverine","exact_mass":429.191,"inchikey":"VZPZFTDGBJEEII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.181,"smiles":"O=C(NCCCCCNC(=O)c1ccc2ccccc2n1)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016211916","spectrum_index":424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine","exact_mass":332.246,"inchikey":"JFERWYOANDMTOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.254,"smiles":"O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1","spectrum_id":"CCMSLIB00016211917","spectrum_index":425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_3(p-tolyl)propionic-acid_cadaverine","exact_mass":306.194,"inchikey":"OFNAACWPMRIYAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.202,"smiles":"Cc1ccc(CCC(=O)NCCCCCNC(=O)CO)cc1","spectrum_id":"CCMSLIB00016211918","spectrum_index":426},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_fluorobenzoic-acid_cadaverine","exact_mass":388.18,"inchikey":"QPPAEUHIWYGVET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.17,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccccc2F)c1","spectrum_id":"CCMSLIB00016211919","spectrum_index":427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-chloro-2-methylbenzoic-acid_2-methyl-3-furoic-acid_cadaverine","exact_mass":362.14,"inchikey":"ULSIVRHSPKWVPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.148,"smiles":"Cc1cc(Cl)ccc1C(=O)NCCCCCNC(=O)c1ccoc1C","spectrum_id":"CCMSLIB00016211920","spectrum_index":428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_2-fluoro-6-methoxybenzoic-acid_cadaverine","exact_mass":465.264,"inchikey":"AVGCXNUXOBTCJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.272,"smiles":"COc1cccc(F)c1C(=O)NCCCCCNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1","spectrum_id":"CCMSLIB00016211921","spectrum_index":429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_3-chloro-2-methylbenzoic-acid_cadaverine","exact_mass":406.146,"inchikey":"BSDUNSLFOCQWKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.154,"smiles":"COc1cccc(F)c1C(=O)NCCCCCNC(=O)c1cccc(Cl)c1C","spectrum_id":"CCMSLIB00016211922","spectrum_index":430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-nitrobenzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine","exact_mass":415.175,"inchikey":"BCQDTWMEZQJJIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.182,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc([N+](=O)[O-])cc2)c1","spectrum_id":"CCMSLIB00016211923","spectrum_index":431},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-nitrobenzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine","exact_mass":415.175,"inchikey":"BCQDTWMEZQJJIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.161,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc([N+](=O)[O-])cc2)c1","spectrum_id":"CCMSLIB00016211924","spectrum_index":432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tolyacetic-acid_4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_cadaverine","exact_mass":386.2,"inchikey":"ZXCCXFHAXOTVQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.208,"smiles":"Cc1ccc(CC(=O)NCCCCCNC(=O)[SH]2C=CC3=C2CCC3)cc1","spectrum_id":"CCMSLIB00016211925","spectrum_index":433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-aceto-3-nitrophenylacetic-acid_1-adamantanecarboxylic-acid_cadaverine","exact_mass":469.256,"inchikey":"NOVTVVFWZPOXQK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.264,"smiles":"CC(=O)c1ccc(CC(=O)NCCCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016211926","spectrum_index":434},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methyl-3-furoic-acid_3,5-dihydroxybenzoic-acid_cadaverine","exact_mass":346.151,"inchikey":"KVNAXBYPUXACDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.14,"smiles":"Cc1occc1C(=O)NCCCCCNC(=O)c1cc(O)cc(O)c1","spectrum_id":"CCMSLIB00016211927","spectrum_index":435},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_4-chloro-2-methylbenzoic-acid_cadaverine","exact_mass":352.192,"inchikey":"PBXFXQDQUCIYNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.182,"smiles":"Cc1cc(Cl)ccc1C(=O)NCCCCCNC(=O)C(C)C(C)C","spectrum_id":"CCMSLIB00016211928","spectrum_index":436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorobenzoic-acid_indole-3-butyric-acid_cadaverine","exact_mass":409.217,"inchikey":"FCVZSNHHYQLCML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.224,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016211929","spectrum_index":437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetyl-butyric-acid_9-decenoic-acid_cadaverine","exact_mass":366.288,"inchikey":"ZSYMGLYZQLHJKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.296,"smiles":"C=CCCCCCCCC(=O)NCCCCCNC(=O)CCCC(C)=O","spectrum_id":"CCMSLIB00016211930","spectrum_index":438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethynyl-benzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine","exact_mass":394.189,"inchikey":"LNLHUFFNSILSHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.197,"smiles":"C#Cc1ccc(C(=O)NCCCCCNC(=O)c2cc(OC)ccc2OC)cc1","spectrum_id":"CCMSLIB00016211931","spectrum_index":439},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethynyl-benzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine","exact_mass":394.189,"inchikey":"LNLHUFFNSILSHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.179,"smiles":"C#Cc1ccc(C(=O)NCCCCCNC(=O)c2cc(OC)ccc2OC)cc1","spectrum_id":"CCMSLIB00016211932","spectrum_index":440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_2,5-dimethoxybenzoic-acid_cadaverine","exact_mass":405.145,"inchikey":"UCYQCUSNYAOUBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.153,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc(Cl)cn2)c1","spectrum_id":"CCMSLIB00016211933","spectrum_index":441},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_2,5-dimethoxybenzoic-acid_cadaverine","exact_mass":405.145,"inchikey":"UCYQCUSNYAOUBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.135,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc(Cl)cn2)c1","spectrum_id":"CCMSLIB00016211934","spectrum_index":442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_cadaverine","exact_mass":404.221,"inchikey":"FZZBDXUTGRJQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.229,"smiles":"Cc1cc(C(=O)NCCCCCNC(=O)c2ccc(-c3ccccc3)cc2)nn1C","spectrum_id":"CCMSLIB00016211935","spectrum_index":443},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid_p-hydroxy-benzoic-acid_cadaverine","exact_mass":420.185,"inchikey":"UMYIAPJCKLNLCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.175,"smiles":"O=C(NCCCCCNC(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016211936","spectrum_index":444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tolyacetic-acid_2,3-dimethylbutyric-acid_cadaverine","exact_mass":332.246,"inchikey":"PKRCODYEMOHHHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.254,"smiles":"Cc1ccc(CC(=O)NCCCCCNC(=O)C(C)C(C)C)cc1","spectrum_id":"CCMSLIB00016211937","spectrum_index":445},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_4-tolyacetic-acid_cadaverine","exact_mass":398.22,"inchikey":"KUNCWYYBVXHRRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.21,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)Cc2ccc(C)cc2)c1","spectrum_id":"CCMSLIB00016211938","spectrum_index":446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorobenzoic-acid_4-tolyacetic-acid_cadaverine","exact_mass":356.19,"inchikey":"RSPSMSGTEYMOAZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.198,"smiles":"Cc1ccc(CC(=O)NCCCCCNC(=O)c2ccccc2F)cc1","spectrum_id":"CCMSLIB00016211939","spectrum_index":447},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-hydroxy-benzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine","exact_mass":386.184,"inchikey":"UKPYVUOWOWXGRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.171,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc(O)cc2)c1","spectrum_id":"CCMSLIB00016211940","spectrum_index":448},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_indole-3-butyric-acid_cadaverine","exact_mass":451.248,"inchikey":"JYIJMNSMWYKWIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.237,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)c1","spectrum_id":"CCMSLIB00016211941","spectrum_index":449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_indole-3-butyric-acid_cadaverine","exact_mass":451.248,"inchikey":"JYIJMNSMWYKWIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.255,"smiles":"COc1ccc(OC)c(C(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)c1","spectrum_id":"CCMSLIB00016211942","spectrum_index":450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_3,3-dimethyl-acrylic-acid_cadaverine","exact_mass":364.215,"inchikey":"CEWQQKMESXJMBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.223,"smiles":"CC(C)=CC(=O)NCCCCCNC(=O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016211943","spectrum_index":451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-dimethylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid","exact_mass":346.189,"inchikey":"ZMIYFAGLXMVQGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.197,"smiles":"Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCCC(=O)O)C2)c1","spectrum_id":"CCMSLIB00016211944","spectrum_index":452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_salicylic-acid_4-aminobutanoic acid","exact_mass":345.137,"inchikey":"LNQAPRDQPVSFFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.145,"smiles":"Cc1cc(C(=O)N(CCCC(=O)O)C(=O)c2ccccc2O)nn1C","spectrum_id":"CCMSLIB00016211945","spectrum_index":453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-tetrazol-1-yl)benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid","exact_mass":488.237,"inchikey":"UWJIYZNOJNMJJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.245,"smiles":"CCCC(CN(C(=O)OC(C)(C)C)C(=O)c1cccc(-n2cnnn2)c1)C(=O)NCCCC(=O)O","spectrum_id":"CCMSLIB00016211946","spectrum_index":454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methyl-3-furoic-acid_4-ethyl-benzoic-acid_4-aminobutanoic acid","exact_mass":343.14,"inchikey":"RSDVDXBQNPGVTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.147,"smiles":"CCc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2ccoc2C)cc1","spectrum_id":"CCMSLIB00016211947","spectrum_index":455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"anisic-acid_1H-indole-2-carboxylic-acid_4-aminobutanoic acid","exact_mass":380.138,"inchikey":"AGZCLIWIARJBMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.145,"smiles":"COc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2cc3ccccc3[nH]2)cc1","spectrum_id":"CCMSLIB00016211948","spectrum_index":456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_2,5-dimethoxybenzoic-acid_4-aminobutanoic acid","exact_mass":335.137,"inchikey":"FBQXXXZLLBYSCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.145,"smiles":"COc1ccc(OC)c(C(=O)N(CCCC(=O)O)C(=O)C2CC2)c1","spectrum_id":"CCMSLIB00016211949","spectrum_index":457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_3,5-dimethyl-benzoic-acid_4-aminobutanoic acid","exact_mass":383.174,"inchikey":"HJSVELWEIVXRIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.182,"smiles":"COc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2cc(C)cc(C)c2)c(C)c1","spectrum_id":"CCMSLIB00016211950","spectrum_index":458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_3,5-dimethylbenzoic-acid_4-aminobutanoic acid","exact_mass":349.189,"inchikey":"BWNSJQVMPUZCAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.197,"smiles":"Cc1cc(C)cc(C(=O)N(CCCC(=O)O)C(=O)CCCCCO)c1","spectrum_id":"CCMSLIB00016211951","spectrum_index":459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid","exact_mass":448.258,"inchikey":"IECSGDFLOAGZCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.266,"smiles":"Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1","spectrum_id":"CCMSLIB00016211952","spectrum_index":460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.114,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.122,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211953","spectrum_index":461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid","exact_mass":216.059,"inchikey":"PFKITESTTSWHMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.067,"smiles":"OC(=O)c1ccc(c(F)c1)c2ccccc2","spectrum_id":"CCMSLIB00016211954","spectrum_index":462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_6-hydroxy-hexanoic-acid_4-aminobutanoic acid","exact_mass":363.204,"inchikey":"NAAHZQWKAMSVHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.212,"smiles":"Cc1ccc(CCC(=O)N(CCCC(=O)O)C(=O)CCCCCO)cc1","spectrum_id":"CCMSLIB00016211955","spectrum_index":463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-decenoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid","exact_mass":468.32,"inchikey":"NGZKPZOWOCFBEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.328,"smiles":"C=CCCCCCCCC(=O)N(CC(CCC)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016211956","spectrum_index":464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid_6-hydroxy-hexanoic-acid_4-aminobutanoic acid","exact_mass":463.257,"inchikey":"LRRQTVKVMWSNLY-YQXNEZMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.265,"smiles":"CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\\C(=O)N(CCCC(=O)O)C(=O)CCCCCO","spectrum_id":"CCMSLIB00016211957","spectrum_index":465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methoxyquinoline-4-carboxylic-acid_2,3-dimethylbutyric-acid_4-aminobutanoic acid","exact_mass":386.186,"inchikey":"KQQDUALLAWJXFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.194,"smiles":"COc1cc(C(=O)N(CCCC(=O)O)C(=O)C(C)C(C)C)c2ccccc2n1","spectrum_id":"CCMSLIB00016211958","spectrum_index":466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclohexanecarboxylic-acid_2-methoxyquinoline-4-carboxylic-acid_4-aminobutanoic acid","exact_mass":398.181,"inchikey":"FKLXPLHGIFUXJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.189,"smiles":"COc1cc(C(=O)N(CCCC(=O)O)C(=O)C2CCCCC2)c2ccccc2n1","spectrum_id":"CCMSLIB00016211959","spectrum_index":467},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclohexanecarboxylic-acid_formic-acid_4-aminobutanoic acid","exact_mass":241.131,"inchikey":"AVUYWCXRVONEFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.121,"smiles":"O=CN(CCCC(=O)O)C(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016211960","spectrum_index":468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-3-methoxycinnamic-acid_4-aminobutanoic acid","exact_mass":279.111,"inchikey":"WVNLMVNWRMPCSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.119,"smiles":"COc1cc(C=CC(=O)NCCCC(=O)O)ccc1O","spectrum_id":"CCMSLIB00016211961","spectrum_index":469},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromobenzoic-acid_4-aminobutanoic acid","exact_mass":285.0,"inchikey":"LLOGLEXDBSSONQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.99,"smiles":"O=C(O)CCCNC(=O)c1ccccc1Br","spectrum_id":"CCMSLIB00016211962","spectrum_index":470},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorobenzoic-acid_4-acetyl-butyric-acid_4-aminobutanoic acid","exact_mass":337.127,"inchikey":"NLAGDZLWYBBJHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.117,"smiles":"CC(=O)CCCC(=O)N(CCCC(=O)O)C(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016211963","spectrum_index":471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_4-aminobutanoic acid","exact_mass":242.046,"inchikey":"OQXHRUDIOHFJDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.054,"smiles":"O=C(O)CCCNC(=O)c1ccc(Cl)cn1","spectrum_id":"CCMSLIB00016211964","spectrum_index":472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"furan-2-carboxylic-acid_6-hydroxy-hexanoic-acid_4-aminobutanoic acid","exact_mass":311.135,"inchikey":"JMTZSXXCRZEHGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.143,"smiles":"O=C(O)CCCN(C(=O)CCCCCO)C(=O)c1ccco1","spectrum_id":"CCMSLIB00016211965","spectrum_index":473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid_4-aminobutanoic acid","exact_mass":362.997,"inchikey":"NGMHIWMVCXENLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.005,"smiles":"COc1ccc(I)c(C(=O)NCCCC(=O)O)c1","spectrum_id":"CCMSLIB00016211966","spectrum_index":474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toluic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_4-aminobutanoic acid","exact_mass":343.153,"inchikey":"IKWHKCKMTLBCHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.161,"smiles":"Cc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2cc(C)n(C)n2)cc1","spectrum_id":"CCMSLIB00016211967","spectrum_index":475},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toluic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_4-aminobutanoic acid","exact_mass":343.153,"inchikey":"IKWHKCKMTLBCHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.143,"smiles":"Cc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2cc(C)n(C)n2)cc1","spectrum_id":"CCMSLIB00016211968","spectrum_index":476},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-chloro-2-methylbenzoic-acid_4-aminobutanoic acid","exact_mass":255.066,"inchikey":"WFEQVRKUXUKFIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.056,"smiles":"Cc1cc(Cl)ccc1C(=O)NCCCC(=O)O","spectrum_id":"CCMSLIB00016211969","spectrum_index":477},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-2-methyl-2-butenoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid","exact_mass":398.241,"inchikey":"JGMGXCMMVICFLT-RIYZIHGNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.231,"smiles":"C/C=C(\\C)C(=O)N(CC(CCC)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016211970","spectrum_index":478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_4-aminobutanoic acid","exact_mass":235.121,"inchikey":"AMXGXWFHGARVTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.129,"smiles":"CCc1ccc(C(=O)NCCCC(=O)O)cc1","spectrum_id":"CCMSLIB00016211971","spectrum_index":479},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_4-aminobutanoic acid","exact_mass":258.1,"inchikey":"NNZFMIVRZQINEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.09,"smiles":"O=C(O)CCCNC(=O)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016211972","spectrum_index":480},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_4-aminobutanoic acid","exact_mass":265.168,"inchikey":"UXQXORHKKDWVER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.158,"smiles":"O=C(O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211973","spectrum_index":481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_4-aminobutanoic acid","exact_mass":265.168,"inchikey":"UXQXORHKKDWVER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"O=C(O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211974","spectrum_index":482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_4-aminobutanoic acid","exact_mass":283.122,"inchikey":"XPRHECSNKPCUGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.129,"smiles":"O=C(O)CCCNC(=O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016211975","spectrum_index":483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid_4-aminobutanoic acid","exact_mass":301.112,"inchikey":"GXKZHPIMVRXCER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.12,"smiles":"O=C(O)CCCNC(=O)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016211976","spectrum_index":484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-decenoic-acid_4-aminobutanoic acid","exact_mass":255.184,"inchikey":"GAVXVDWPDAQMBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.192,"smiles":"C=CCCCCCCCC(=O)NCCCC(=O)O","spectrum_id":"CCMSLIB00016211977","spectrum_index":485},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_cyclopropanecarboxylic-acid_4-aminobutanoic acid","exact_mass":279.147,"inchikey":"VTJDDWJHWCGKBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.137,"smiles":"C#CCCCCC(=O)N(CCCC(=O)O)C(=O)C1CC1","spectrum_id":"CCMSLIB00016211978","spectrum_index":486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_cyclopropanecarboxylic-acid_4-aminobutanoic acid","exact_mass":279.147,"inchikey":"VTJDDWJHWCGKBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.155,"smiles":"C#CCCCCC(=O)N(CCCC(=O)O)C(=O)C1CC1","spectrum_id":"CCMSLIB00016211979","spectrum_index":487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid","exact_mass":198.068,"inchikey":"NNJMFJSKMRYHSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.076,"smiles":"OC(=O)c1ccc(cc1)c2ccccc2","spectrum_id":"CCMSLIB00016211980","spectrum_index":488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016211981","spectrum_index":489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-pyridazinecarboxylic-acid_flurbiprofen_spermidine","exact_mass":477.245,"inchikey":"PRHBKLIHALZRQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.253,"smiles":"CC(C(=O)NCCCCNCCCNC(=O)c1cccnn1)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016211982","spectrum_index":490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid","exact_mass":277.944,"inchikey":"DASWULXFGZZRIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.951,"smiles":"COc1ccc(I)c(c1)C(O)=O","spectrum_id":"CCMSLIB00016211983","spectrum_index":491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.114,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.122,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016211984","spectrum_index":492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-trifluoromethyl-benzoic-acid_spermidine","exact_mass":528.296,"inchikey":"SGEHUBAMZBMMRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.304,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCNCCCNC(=O)c2ccc(C(F)(F)F)cc2)C1","spectrum_id":"CCMSLIB00016211985","spectrum_index":493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-trifluoromethyl-benzoic-acid_2-fluoro(1,1-biphenyl)4-carboxylic-acid_spermidine","exact_mass":515.223,"inchikey":"JLWZRQRBJAQBFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.23,"smiles":"O=C(NCCCCNCCCNC(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016211986","spectrum_index":494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"formic-acid_trans-2-methyl-2-butenoic-acid_spermidine","exact_mass":255.194,"inchikey":"BAYCRWCMHYWUIW-KGVSQERTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.202,"smiles":"C/C=C(\\C)C(=O)NCCCNCCCCNC=O","spectrum_id":"CCMSLIB00016211987","spectrum_index":495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_3(p-tolyl)propionic-acid_spermidine","exact_mass":446.274,"inchikey":"DAIXLLMPUIUWDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.282,"smiles":"Cc1ccc(CCC(=O)NCCCCNCCCNC(=O)c2ccc3ccccc3n2)cc1","spectrum_id":"CCMSLIB00016211988","spectrum_index":496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid","exact_mass":173.048,"inchikey":"LOAUVZALPPNFOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.055,"smiles":"OC(=O)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016211989","spectrum_index":497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_fluorobenzoic-acid_spermidine","exact_mass":439.207,"inchikey":"ZMBBNCMYQCRKPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.215,"smiles":"O=C(NCCCNCCCCNC(=O)c1ccccc1F)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016211990","spectrum_index":498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoronicotinic-acid_p-toluic-acid_spermidine","exact_mass":386.216,"inchikey":"KANDEQPHRHZEAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.224,"smiles":"Cc1ccc(C(=O)NCCCNCCCCNC(=O)c2cccnc2F)cc1","spectrum_id":"CCMSLIB00016211991","spectrum_index":499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_2-hydroxy-nicotinic-acid_spermidine","exact_mass":438.212,"inchikey":"YZTAUWABZAZGTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.22,"smiles":"O=C(NCCCNCCCCNC(=O)c1cccnc1O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016211992","spectrum_index":500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-trifluoromethyl-benzoic-acid_2-fluoronicotinic-acid_spermidine","exact_mass":440.185,"inchikey":"QQSMWHBAZRGVQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.193,"smiles":"O=C(NCCCNCCCCNC(=O)c1cccnc1F)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016211993","spectrum_index":501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorobenzoic-acid_fluorobenzoic-acid_spermidine","exact_mass":389.195,"inchikey":"HHYCQFDYJYSVHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.203,"smiles":"O=C(NCCCCNCCCNC(=O)c1ccccc1F)c1ccccc1F","spectrum_id":"CCMSLIB00016211994","spectrum_index":502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_4-trifluoromethyl-benzoic-acid_spermidine","exact_mass":469.2,"inchikey":"BKKHQHJCBKNQHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.208,"smiles":"COc1cccc(F)c1C(=O)NCCCNCCCCNC(=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016211995","spectrum_index":503},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_2,5-dimethoxybenzoic-acid_spermidine","exact_mass":461.238,"inchikey":"QYXQDFKFFNMJCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.228,"smiles":"COc1ccc(OC)c(C(=O)NCCCNCCCCNC(=O)[SH]2C=CC3=C2CCC3)c1","spectrum_id":"CCMSLIB00016211996","spectrum_index":504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-dihydroxybenzoic-acid_flurbiprofen_spermidine","exact_mass":507.257,"inchikey":"JEMUXDGYQZQAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.265,"smiles":"CC(C(=O)NCCCNCCCCNC(=O)c1cc(O)cc(O)c1)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016211997","spectrum_index":505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-difluorobenzoic-acid_1H-indole-2-carboxylic-acid_spermidine","exact_mass":428.195,"inchikey":"DLXFVXUUERJWPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.202,"smiles":"O=C(NCCCNCCCCNC(=O)c1cc2ccccc2[nH]1)c1cc(F)cc(F)c1","spectrum_id":"CCMSLIB00016211998","spectrum_index":506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_4-ethyl-benzoic-acid_spermidine","exact_mass":453.248,"inchikey":"MNLAQCQDTWHKRM-YRPNKDGESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.256,"smiles":"CCc1ccc(C(=O)NCCCNCCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1","spectrum_id":"CCMSLIB00016211999","spectrum_index":507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethynyl-benzoic-acid_O-acetyl-mandelic-acid_spermidine","exact_mass":449.232,"inchikey":"QIYOXGBHTVISBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.24,"smiles":"C#Cc1ccc(C(=O)NCCCCNCCCNC(=O)C(OC(C)=O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212000","spectrum_index":508},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_spermidine","exact_mass":330.241,"inchikey":"JLVLAPZZPFEYKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.23,"smiles":"NCCCCNCCCNC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212001","spectrum_index":509},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_spermidine","exact_mass":330.241,"inchikey":"JLVLAPZZPFEYKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.238,"smiles":"NCCCCNCCCNC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212002","spectrum_index":510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_2-chloro-6-methyl-nicotinic-acid_spermidine","exact_mass":441.202,"inchikey":"DTJRTDYLWKZKLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.21,"smiles":"Cc1ccc(C(=O)NCCCCNCCCNC(=O)c2cc3ccccc3[nH]2)c(Cl)n1","spectrum_id":"CCMSLIB00016212003","spectrum_index":511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetyl-butyric-acid_2,5-dimethoxybenzoic-acid_spermidine","exact_mass":421.258,"inchikey":"PTIBXHATFVGOTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.265,"smiles":"COc1ccc(OC)c(C(=O)NCCCNCCCCNC(=O)CCCC(C)=O)c1","spectrum_id":"CCMSLIB00016212004","spectrum_index":512},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_2-fluoro(1,1-biphenyl)4-carboxylic-acid_spermidine","exact_mass":523.268,"inchikey":"ROBPRSGFYVMVIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.258,"smiles":"O=C(NCCCCNCCCNC(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212005","spectrum_index":513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_O-acetyl-mandelic-acid_spermidine","exact_mass":469.258,"inchikey":"LTVBWECEOUJIPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.266,"smiles":"COc1ccc(C(=O)NCCCNCCCCNC(=O)C(OC(C)=O)c2ccccc2)c(C)c1","spectrum_id":"CCMSLIB00016212006","spectrum_index":514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid","exact_mass":173.047,"inchikey":"LOAUVZALPPNFOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.055,"smiles":"OC(=O)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016212007","spectrum_index":515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212008","spectrum_index":516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-tetrazol-1-yl)benzoic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_dopamine","exact_mass":497.161,"inchikey":"PMAAVDZFFCMDEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.169,"smiles":"O=C(c1cccc(-n2cnnn2)c1)N(CCc1ccc(O)c(O)c1)C(=O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016212009","spectrum_index":517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methoxyquinoline-4-carboxylic-acid_dopamine","exact_mass":338.127,"inchikey":"KTVUWPLHCGVGTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.134,"smiles":"COc1cc(C(=O)NCCc2ccc(O)c(O)c2)c2ccccc2n1","spectrum_id":"CCMSLIB00016212010","spectrum_index":518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_4-fluoro-2-methylbenzoic-acid_dopamine","exact_mass":432.153,"inchikey":"PLVPHPTWUSGSEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.161,"smiles":"Cc1cc(F)ccc1C(=O)N(CCc1ccc(O)c(O)c1)C(=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016212011","spectrum_index":519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid_4-pentynoic-acid_dopamine","exact_mass":479.228,"inchikey":"AYJYNUFHIBXOCP-BHYOCZSVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.236,"smiles":"C#CCCC(=O)N(CCc1ccc(O)c(O)c1)C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C","spectrum_id":"CCMSLIB00016212012","spectrum_index":520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.116,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.123,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212013","spectrum_index":521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_1H-indole-2-carboxylic-acid_dopamine","exact_mass":410.184,"inchikey":"LAXHEZSKGKUHBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.192,"smiles":"O=C(CCCCCO)N(CCc1ccc(O)c(O)c1)C(=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016212014","spectrum_index":522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-3-methoxycinnamic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_dopamine","exact_mass":451.169,"inchikey":"FMSHWNOHSPTSBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.177,"smiles":"COc1cc(C=CC(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2cc(C)n(C)n2)ccc1O","spectrum_id":"CCMSLIB00016212015","spectrum_index":523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoronicotinic-acid_4-hydroxy-3-methoxycinnamic-acid_dopamine","exact_mass":452.137,"inchikey":"YBAYIOHQXVTOSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.145,"smiles":"COc1cc(C=CC(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2cccnc2F)ccc1O","spectrum_id":"CCMSLIB00016212016","spectrum_index":524},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_dopamine","exact_mass":211.086,"inchikey":"HWZLQQHATHNXJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.076,"smiles":"O=C(CO)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016212017","spectrum_index":525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_dopamine","exact_mass":275.127,"inchikey":"HCKFKZKBOXLZKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.135,"smiles":"Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)nn1C","spectrum_id":"CCMSLIB00016212018","spectrum_index":526},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_dopamine","exact_mass":305.106,"inchikey":"JVVHQJXWAVFXKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.096,"smiles":"COc1cccc(F)c1C(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016212019","spectrum_index":527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_dopamine","exact_mass":305.107,"inchikey":"JVVHQJXWAVFXKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.115,"smiles":"COc1cccc(F)c1C(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016212020","spectrum_index":528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoronicotinic-acid_3(p-tolyl)propionic-acid_dopamine","exact_mass":422.169,"inchikey":"WZHOPZPWNYIXNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.177,"smiles":"Cc1ccc(CCC(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2cccnc2F)cc1","spectrum_id":"CCMSLIB00016212021","spectrum_index":529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_dopamine","exact_mass":261.137,"inchikey":"WXEIAKGIMIZSIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.145,"smiles":"C#CCCCCC(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016212022","spectrum_index":530},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-2-methylbenzoic-acid_dopamine","exact_mass":287.116,"inchikey":"JDACROQJZRYNGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.106,"smiles":"Cc1c(O)cccc1C(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016212023","spectrum_index":531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"formic-acid_4-trifluoromethyl-benzoic-acid_dopamine","exact_mass":353.09,"inchikey":"ZJXCYCXPNILLIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.098,"smiles":"O=CN(CCc1ccc(O)c(O)c1)C(=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016212024","spectrum_index":532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-fluoro-2-methylbenzoic-acid_dopamine","exact_mass":289.112,"inchikey":"OWCBICFMGXJHMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.119,"smiles":"Cc1cc(F)ccc1C(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016212025","spectrum_index":533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromo-3-nitrobenzoic-acid_dopamine","exact_mass":380.001,"inchikey":"BDCPGWSNQTXYNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.009,"smiles":"O=C(NCCc1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1Br","spectrum_id":"CCMSLIB00016212026","spectrum_index":534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toluic-acid_dopamine","exact_mass":271.121,"inchikey":"SDPUPOMCIDZKAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.129,"smiles":"Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1","spectrum_id":"CCMSLIB00016212027","spectrum_index":535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_1-adamantanecarboxylic-acid_dopamine","exact_mass":454.159,"inchikey":"ANIPGTBLYLXXIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.167,"smiles":"O=C(c1ccc(Cl)cn1)N(CCc1ccc(O)c(O)c1)C(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212028","spectrum_index":536},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_dopamine","exact_mass":285.137,"inchikey":"UECKSPVJSIAMPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.126,"smiles":"CCc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1","spectrum_id":"CCMSLIB00016212029","spectrum_index":537},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-benzoic-acid_dopamine","exact_mass":273.1,"inchikey":"KWLBVRCVGDRICG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.09,"smiles":"O=C(NCCc1ccc(O)c(O)c1)c1cccc(O)c1","spectrum_id":"CCMSLIB00016212030","spectrum_index":538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_formic-acid_dopamine","exact_mass":345.123,"inchikey":"UVRXGINDPIUVII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.13,"smiles":"COc1ccc(OC)c(C(=O)N(C=O)CCc2ccc(O)c(O)c2)c1","spectrum_id":"CCMSLIB00016212031","spectrum_index":539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_dopamine","exact_mass":292.062,"inchikey":"XELJXWRKDMDCRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.07,"smiles":"O=C(NCCc1ccc(O)c(O)c1)c1ccc(Cl)cn1","spectrum_id":"CCMSLIB00016212032","spectrum_index":540},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid","exact_mass":277.945,"inchikey":"DASWULXFGZZRIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.934,"smiles":"COc1ccc(I)c(c1)C(O)=O","spectrum_id":"CCMSLIB00016212033","spectrum_index":541},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_glycolic-acid_dopamine","exact_mass":359.137,"inchikey":"IDXBWDXZTRTJTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.127,"smiles":"COc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)CO)c(C)c1","spectrum_id":"CCMSLIB00016212034","spectrum_index":542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_glycolic-acid_dopamine","exact_mass":359.137,"inchikey":"IDXBWDXZTRTJTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.145,"smiles":"COc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)CO)c(C)c1","spectrum_id":"CCMSLIB00016212035","spectrum_index":543},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.094,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.091,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212036","spectrum_index":544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.094,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.102,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212037","spectrum_index":545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-aceto-3-nitrophenylacetic-acid_4-acetyl-butyric-acid_dopamine","exact_mass":470.166,"inchikey":"QGNZFMYHVISLHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.174,"smiles":"CC(=O)CCCC(=O)N(CCc1ccc(O)c(O)c1)C(=O)Cc1ccc(C(C)=O)c([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016212038","spectrum_index":546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_dopamine","exact_mass":285.137,"inchikey":"UECKSPVJSIAMPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.145,"smiles":"CCc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1","spectrum_id":"CCMSLIB00016212039","spectrum_index":547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorobenzoic-acid_formic-acid_dopamine","exact_mass":303.093,"inchikey":"SKRMJEOVLCEEMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.101,"smiles":"O=CN(CCc1ccc(O)c(O)c1)C(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016212040","spectrum_index":548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-benzoic-acid_2-furoic-acid_dopamine","exact_mass":367.103,"inchikey":"UFCIAMLWSNABAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.111,"smiles":"O=C(c1cccc(O)c1)N(CCc1ccc(O)c(O)c1)C(=O)c1ccco1","spectrum_id":"CCMSLIB00016212041","spectrum_index":549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_formic-acid_dopamine","exact_mass":366.157,"inchikey":"SPHQBRYRWKOSFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.165,"smiles":"O=CN(CCc1ccc(O)c(O)c1)C(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212042","spectrum_index":550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurbiprofen_4-thiazolidine-carboxylic-acid_dopamine","exact_mass":494.168,"inchikey":"VWICKSHSIXITFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.176,"smiles":"CC(C(=O)N1CSCC1C(=O)NCCc1ccc(O)c(O)c1)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212043","spectrum_index":551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_dopamine","exact_mass":308.116,"inchikey":"KKMVTFMRJKWYMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.124,"smiles":"O=C(NCCc1ccc(O)c(O)c1)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016212044","spectrum_index":552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-trifluoromethyl-benzoic-acid_dopamine","exact_mass":325.093,"inchikey":"SONCWXSXDAEGQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.101,"smiles":"O=C(NCCc1ccc(O)c(O)c1)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016212045","spectrum_index":553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_dopamine","exact_mass":460.148,"inchikey":"KIGIBAAHCFTFKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.156,"smiles":"O=C(c1ccc2ccccc2n1)N(CCc1ccc(O)c(O)c1)C(=O)[SH]1C=CC2=C1CCC2","spectrum_id":"CCMSLIB00016212046","spectrum_index":554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_dopamine","exact_mass":315.183,"inchikey":"ZWKFENYDXISLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.191,"smiles":"O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212047","spectrum_index":555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"O-acetyl-mandelic-acid_dopamine","exact_mass":329.125,"inchikey":"GQFTYZVFFLMPNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.132,"smiles":"CC(=O)OC(C(=O)NCCc1ccc(O)c(O)c1)c1ccccc1","spectrum_id":"CCMSLIB00016212048","spectrum_index":556},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethynyl-benzoic-acid_2-fluoro-6-methoxybenzoic-acid_dopamine","exact_mass":433.138,"inchikey":"QQLJDUHKWXPFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.128,"smiles":"C#Cc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2c(F)cccc2OC)cc1","spectrum_id":"CCMSLIB00016212049","spectrum_index":557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethynyl-benzoic-acid_2-fluoro-6-methoxybenzoic-acid_dopamine","exact_mass":433.138,"inchikey":"QQLJDUHKWXPFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.146,"smiles":"C#Cc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2c(F)cccc2OC)cc1","spectrum_id":"CCMSLIB00016212050","spectrum_index":558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_thianaphthene-2-carboxylic-acid_dopamine","exact_mass":498.161,"inchikey":"LIWUWARENUFWFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.169,"smiles":"O=C(CCCc1c[nH]c2ccccc12)N(CCc1ccc(O)c(O)c1)C(=O)c1cc2ccccc2s1","spectrum_id":"CCMSLIB00016212051","spectrum_index":559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mandelic-acid_fluorobenzoic-acid_dopamine","exact_mass":409.13,"inchikey":"RVTFWCNPFQWNTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.138,"smiles":"O=C(c1ccccc1F)N(CCc1ccc(O)c(O)c1)C(=O)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016212052","spectrum_index":560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methyl-3-furoic-acid_trans-2-methyl-2-butenoic-acid_dopamine","exact_mass":343.141,"inchikey":"HNWNDFABFQLLEB-UUILKARUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.149,"smiles":"C/C=C(\\C)C(=O)N(CCc1ccc(O)c(O)c1)C(=O)c1ccoc1C","spectrum_id":"CCMSLIB00016212053","spectrum_index":561},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid","exact_mass":198.068,"inchikey":"NNJMFJSKMRYHSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.066,"smiles":"OC(=O)c1ccc(cc1)c2ccccc2","spectrum_id":"CCMSLIB00016212055","spectrum_index":562},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid","exact_mass":216.059,"inchikey":"PFKITESTTSWHMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.056,"smiles":"OC(=O)c1ccc(c(F)c1)c2ccccc2","spectrum_id":"CCMSLIB00016212057","spectrum_index":563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-2-methylbenzoic-acid_cyclohexanecarboxylic-acid_dopamine","exact_mass":397.19,"inchikey":"CIBGFJIPMFWTIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.197,"smiles":"Cc1c(O)cccc1C(=O)N(CCc1ccc(O)c(O)c1)C(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016212058","spectrum_index":564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid_dopamine","exact_mass":399.205,"inchikey":"YJIODDLXSHAMDL-RHLVTDSQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.213,"smiles":"CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\\C(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016212059","spectrum_index":565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mandelic-acid_4-ethyl-benzoic-acid_dopamine","exact_mass":419.169,"inchikey":"OKKDWOXWXAGBAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.177,"smiles":"CCc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)C(O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212060","spectrum_index":566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,3-dimethyl-acrylic-acid_2,3-dimethylbutyric-acid_dopamine","exact_mass":333.195,"inchikey":"LOWMPDMYRWNDBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.202,"smiles":"CC(C)=CC(=O)N(CCc1ccc(O)c(O)c1)C(=O)C(C)C(C)C","spectrum_id":"CCMSLIB00016212061","spectrum_index":567},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_3(p-tolyl)propionic-acid_dopamine","exact_mass":475.183,"inchikey":"FRDHTOZIJGODBU-MALNDZBISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.173,"smiles":"Cc1ccc(CCC(=O)N(CCc2ccc(O)c(O)c2)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1","spectrum_id":"CCMSLIB00016212062","spectrum_index":568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"salicylic-acid_3,5-difluorobenzoic-acid_dopamine","exact_mass":413.108,"inchikey":"QILYBHCNGOSJNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.116,"smiles":"O=C(c1cc(F)cc(F)c1)N(CCc1ccc(O)c(O)c1)C(=O)c1ccccc1O","spectrum_id":"CCMSLIB00016212063","spectrum_index":569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-dimethylbenzoic-acid_trans-2-methyl-2-butenoic-acid_dopamine","exact_mass":367.178,"inchikey":"HBPNRFUYUUVRGW-LHHJGKSTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.186,"smiles":"C/C=C(\\C)C(=O)N(CCc1ccc(O)c(O)c1)C(=O)c1c(C)cccc1C","spectrum_id":"CCMSLIB00016212064","spectrum_index":570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212065","spectrum_index":571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_6-heptynoic-acid_Tryptamine","exact_mass":376.208,"inchikey":"OUYHIENVCWMIJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.216,"smiles":"C#CCCCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)CCCCC#C","spectrum_id":"CCMSLIB00016212066","spectrum_index":572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid","exact_mass":190.049,"inchikey":"UNTMKIYQHROFCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.057,"smiles":"OC(=O)c1cccc(c1)n2cnnn2","spectrum_id":"CCMSLIB00016212067","spectrum_index":573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_4-pentynoic-acid_Tryptamine","exact_mass":362.174,"inchikey":"UQPHVOFSKHQFSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.182,"smiles":"C#CCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1cc(C)n(C)n1","spectrum_id":"CCMSLIB00016212068","spectrum_index":574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclohexanecarboxylic-acid_4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_Tryptamine","exact_mass":422.21,"inchikey":"JIXXZXQDARBCBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.218,"smiles":"O=C(C1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)[SH]1C=CC2=C1CCC2","spectrum_id":"CCMSLIB00016212069","spectrum_index":575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-dimethylbenzoic-acid_formic-acid_Tryptamine","exact_mass":320.152,"inchikey":"QAWGJKYICOODAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.16,"smiles":"Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212070","spectrum_index":576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_3,5-difluorobenzoic-acid_Tryptamine","exact_mass":368.137,"inchikey":"RCEWSXAMYJSWHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.145,"smiles":"O=C(c1cc(F)cc(F)c1)N(CCc1c[nH]c2ccccc12)C(=O)C1CC1","spectrum_id":"CCMSLIB00016212071","spectrum_index":577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclohexanecarboxylic-acid_3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_Tryptamine","exact_mass":442.215,"inchikey":"QBCBUUWJMVFWEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.223,"smiles":"O=C(c1cccc(-n2cnnn2)c1)N(CCc1c[nH]c2ccccc12)C(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016212072","spectrum_index":578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid","exact_mass":216.059,"inchikey":"PFKITESTTSWHMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.066,"smiles":"OC(=O)c1ccc(c(F)c1)c2ccccc2","spectrum_id":"CCMSLIB00016212073","spectrum_index":579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-2-methyl-2-butenoic-acid_2-methoxyquinoline-4-carboxylic-acid_Tryptamine","exact_mass":427.19,"inchikey":"ZLCLHFXAFUPXFE-HAVNEIBRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.197,"smiles":"C/C=C(\\C)C(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1cc(OC)nc2ccccc12","spectrum_id":"CCMSLIB00016212074","spectrum_index":580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethynyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_Tryptamine","exact_mass":399.195,"inchikey":"BCWIRXMFEYFTPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.203,"smiles":"C#Cc1ccc(C(=O)N2CCCC(C(=O)NCCc3c[nH]c4ccccc34)C2)cc1","spectrum_id":"CCMSLIB00016212075","spectrum_index":581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_abscisic-acid_Tryptamine","exact_mass":514.285,"inchikey":"UXRREWWXNXRECR-DWKHWUFRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.292,"smiles":"C#CCCCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C","spectrum_id":"CCMSLIB00016212076","spectrum_index":582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-decenoic-acid_4-methoxy-2-methylbenzoic-acid_Tryptamine","exact_mass":460.263,"inchikey":"OGJAZPJHUGRZFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.271,"smiles":"C=CCCCCCCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(OC)cc1C","spectrum_id":"CCMSLIB00016212077","spectrum_index":583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetyl-butyric-acid_salicylic-acid_Tryptamine","exact_mass":392.173,"inchikey":"BHAFQZLPDMVYSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.181,"smiles":"CC(=O)CCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1O","spectrum_id":"CCMSLIB00016212079","spectrum_index":584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_6-hydroxy-hexanoic-acid_Tryptamine","exact_mass":454.226,"inchikey":"RSXCOFGLAJXYBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.234,"smiles":"O=C(CCCCCO)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212080","spectrum_index":585},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_Tryptamine","exact_mass":336.132,"inchikey":"HRCLPEOXNWEEBN-XGUBFFRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.122,"smiles":"O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212081","spectrum_index":586},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_Tryptamine","exact_mass":336.132,"inchikey":"HRCLPEOXNWEEBN-XGUBFFRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.129,"smiles":"O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212082","spectrum_index":587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_formic-acid_Tryptamine","exact_mass":331.132,"inchikey":"JLSHGIKTVQTYDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.14,"smiles":"O=CN(CCc1c[nH]c2ccccc12)C(=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016212083","spectrum_index":588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_Tryptamine","exact_mass":218.105,"inchikey":"XMICWVXOXYERPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.113,"smiles":"O=C(CO)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212084","spectrum_index":589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetylbutyric-acid_Tryptamine","exact_mass":272.153,"inchikey":"RMZXRVIQHCQVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.161,"smiles":"CC(=O)CCCC(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212085","spectrum_index":590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_Tryptamine","exact_mass":240.127,"inchikey":"UKBJCLGSRSWGCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.135,"smiles":"C#CCCC(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212086","spectrum_index":591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"salicylic-acid_Tryptamine","exact_mass":280.121,"inchikey":"XBPYTDZHCNJRBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.129,"smiles":"O=C(NCCc1c[nH]c2ccccc12)c1ccccc1O","spectrum_id":"CCMSLIB00016212087","spectrum_index":592},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-furoic-acid_Tryptamine","exact_mass":254.106,"inchikey":"DRMVPEKPNDBZMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.095,"smiles":"O=C(NCCc1c[nH]c2ccccc12)c1ccco1","spectrum_id":"CCMSLIB00016212088","spectrum_index":593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclobutanecarboxylic-acid_Tryptamine","exact_mass":242.142,"inchikey":"XHRBVPGBQAVBGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.15,"smiles":"O=C(NCCc1c[nH]c2ccccc12)C1CCC1","spectrum_id":"CCMSLIB00016212089","spectrum_index":594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"formic-acid_cyclohexanecarboxylic-acid_Tryptamine","exact_mass":298.168,"inchikey":"CIMFNYRXRFRZEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.176,"smiles":"O=CN(CCc1c[nH]c2ccccc12)C(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016212090","spectrum_index":595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_Tryptamine","exact_mass":388.236,"inchikey":"ASKIFQRFVWRTHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.243,"smiles":"O=C(CCCCCO)N(CCc1c[nH]c2ccccc12)C(=O)CCCCCO","spectrum_id":"CCMSLIB00016212091","spectrum_index":596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mandelic-acid_Tryptamine","exact_mass":294.137,"inchikey":"XQPWWBBXGLJXSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.145,"smiles":"O=C(NCCc1c[nH]c2ccccc12)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016212092","spectrum_index":597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-nitrobenzoic-acid_Tryptamine","exact_mass":309.112,"inchikey":"FWDHGWNGPRPYAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.119,"smiles":"O=C(NCCc1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016212093","spectrum_index":598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-fluoro-2-methylbenzoic-acid_Tryptamine","exact_mass":296.133,"inchikey":"UZDXMHXGCGUUPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.141,"smiles":"Cc1cc(F)ccc1C(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212094","spectrum_index":599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodobenzoic-acid_Tryptamine","exact_mass":390.023,"inchikey":"WGRQSEAVBPTEOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.031,"smiles":"O=C(NCCc1c[nH]c2ccccc12)c1ccccc1I","spectrum_id":"CCMSLIB00016212095","spectrum_index":600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromo-3-nitrobenzoic-acid_Tryptamine","exact_mass":387.022,"inchikey":"YAZBIDKIOPGUHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.029,"smiles":"O=C(NCCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1Br","spectrum_id":"CCMSLIB00016212096","spectrum_index":601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_Tryptamine","exact_mass":292.158,"inchikey":"RYJIZVKPCPSLOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.165,"smiles":"CCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1","spectrum_id":"CCMSLIB00016212097","spectrum_index":602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethynyl-benzoic-acid_cyclopropanecarboxylic-acid_Tryptamine","exact_mass":356.153,"inchikey":"MQELEGLOUQHEEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.161,"smiles":"C#Cc1ccc(C(=O)N(CCc2c[nH]c3ccccc23)C(=O)C2CC2)cc1","spectrum_id":"CCMSLIB00016212098","spectrum_index":603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_glycolic-acid_Tryptamine","exact_mass":366.158,"inchikey":"ZDCHYKAOGQNIRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.166,"smiles":"COc1ccc(C(=O)N(CCc2c[nH]c3ccccc23)C(=O)CO)c(C)c1","spectrum_id":"CCMSLIB00016212099","spectrum_index":604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-chloro-2-methylbenzoic-acid_Tryptamine","exact_mass":312.103,"inchikey":"AELIGPSVGGVAPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.111,"smiles":"Cc1cc(Cl)ccc1C(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212100","spectrum_index":605},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloro-2-methylbenzoic-acid_Tryptamine","exact_mass":312.103,"inchikey":"VRMFUQGUOZOPPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.093,"smiles":"Cc1ccc(Cl)cc1C(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212101","spectrum_index":606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methylbenzoic-acid_Tryptamine","exact_mass":312.104,"inchikey":"BMUKGMUVBJVTFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.111,"smiles":"Cc1cccc(Cl)c1C(=O)NCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212102","spectrum_index":607},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurbiprofen_Tryptamine","exact_mass":386.187,"inchikey":"GXIZNBMHCQWRLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.177,"smiles":"CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212103","spectrum_index":608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_Tryptamine","exact_mass":315.138,"inchikey":"OMZZYQMNLIVJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.146,"smiles":"O=C(NCCc1c[nH]c2ccccc12)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016212104","spectrum_index":609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-trifluoromethyl-benzoic-acid_Tryptamine","exact_mass":332.114,"inchikey":"DLNMLPGZHDNQEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.122,"smiles":"O=C(NCCc1c[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016212105","spectrum_index":610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_Tryptamine","exact_mass":322.205,"inchikey":"IDLAPUIGWUTOGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.213,"smiles":"O=C(NCCc1c[nH]c2ccccc12)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212106","spectrum_index":611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_spermine","exact_mass":341.198,"inchikey":"SOVDGDFZNRWQCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.206,"smiles":"NCCCNCCCCNCCCNC(=O)c1ccc(Cl)cn1","spectrum_id":"CCMSLIB00016212107","spectrum_index":612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_spermine","exact_mass":364.32,"inchikey":"QGYAOBOGCVYYJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.328,"smiles":"NCCCNCCCCNCCCNC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212108","spectrum_index":613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_spermine","exact_mass":413.337,"inchikey":"OQVCTAGKYMWXQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.344,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCNCCCCNCCCN)C1","spectrum_id":"CCMSLIB00016212109","spectrum_index":614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212110","spectrum_index":615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_4-fluoro-2-methylbenzoic-acid_spermine","exact_mass":481.292,"inchikey":"FHNGLOYKUTUWKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.3,"smiles":"Cc1cc(F)ccc1C(=O)NCCCNCCCCNCCCNC(=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016212111","spectrum_index":616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"furan-2-carboxylic-acid_glucuronic-acid_spermine","exact_mass":472.254,"inchikey":"LDYBSZQDMNZYDY-NQYYFHDYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.262,"smiles":"O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCCNCCCCNCCCNC(=O)c1ccco1","spectrum_id":"CCMSLIB00016212112","spectrum_index":617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methyl-3-furoic-acid_2-methyl-3-furoic-acid_spermine","exact_mass":418.258,"inchikey":"MISMIFRIUPCLSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.266,"smiles":"Cc1occc1C(=O)NCCCNCCCCNCCCNC(=O)c1ccoc1C","spectrum_id":"CCMSLIB00016212113","spectrum_index":618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mandelic-acid_2-fluoro-6-methoxybenzoic-acid_spermine","exact_mass":488.285,"inchikey":"CUEWAANOMMLZAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.293,"smiles":"COc1cccc(F)c1C(=O)NCCCNCCCCNCCCNC(=O)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016212114","spectrum_index":619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.115,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.123,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212115","spectrum_index":620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid","exact_mass":216.058,"inchikey":"PFKITESTTSWHMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.066,"smiles":"OC(=O)c1ccc(c(F)c1)c2ccccc2","spectrum_id":"CCMSLIB00016212116","spectrum_index":621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_flurbiprofen_spermine","exact_mass":580.327,"inchikey":"RFJFXDPVFMWLQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.334,"smiles":"COc1cccc(F)c1C(=O)NCCCNCCCCNCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212117","spectrum_index":622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_spermine","exact_mass":324.263,"inchikey":"BOBZVEYQRQQHTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.271,"smiles":"Cc1cc(C(=O)NCCCNCCCCNCCCN)nn1C","spectrum_id":"CCMSLIB00016212118","spectrum_index":623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toluic-acid_spermine","exact_mass":320.258,"inchikey":"FRKCKSWAVOQAFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.266,"smiles":"Cc1ccc(C(=O)NCCCNCCCCNCCCN)cc1","spectrum_id":"CCMSLIB00016212119","spectrum_index":624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-3-methoxycinnamic-acid_spermine","exact_mass":378.264,"inchikey":"RQSZHVYPMIBPIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.272,"smiles":"COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O","spectrum_id":"CCMSLIB00016212120","spectrum_index":625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_spermine","exact_mass":366.263,"inchikey":"WFBGZDKQIMGEOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.271,"smiles":"COc1ccc(OC)c(C(=O)NCCCNCCCCNCCCN)c1","spectrum_id":"CCMSLIB00016212121","spectrum_index":626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_spermine","exact_mass":334.273,"inchikey":"DMXWBYXIMQZXOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.281,"smiles":"CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1","spectrum_id":"CCMSLIB00016212122","spectrum_index":627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetylbutyric-acid_formic-acid_spermine","exact_mass":342.263,"inchikey":"BTVYOPIBRNDTIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.271,"smiles":"CC(=O)CCCC(=O)NCCCNCCCCNCCCNC=O","spectrum_id":"CCMSLIB00016212123","spectrum_index":628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_4-acetyl-butyric-acid_spermine","exact_mass":382.295,"inchikey":"XNKFOIXDKKHPBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.302,"smiles":"CC(=O)CCCC(=O)NCCCNCCCCNCCCNC(=O)C1CC1","spectrum_id":"CCMSLIB00016212124","spectrum_index":629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-tetrazol-1-yl)benzoic-acid_spermine","exact_mass":374.253,"inchikey":"FROKAJPZGMMDIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.261,"smiles":"NCCCNCCCCNCCCNC(=O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016212125","spectrum_index":630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_3(p-tolyl)propionic-acid_spermine","exact_mass":406.294,"inchikey":"PKYLQOIJTUKQLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.302,"smiles":"Cc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CO)cc1","spectrum_id":"CCMSLIB00016212126","spectrum_index":631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toluic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_spermine","exact_mass":492.305,"inchikey":"HNRYWWUEALNALN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.313,"smiles":"Cc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)c2cccc(-n3cnnn3)c2)cc1","spectrum_id":"CCMSLIB00016212127","spectrum_index":632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(4-isobutylphenyl)propionic-acid_spermine","exact_mass":390.337,"inchikey":"SMTMMDKGYFFBEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.345,"smiles":"CC(C)Cc1ccc(C(C)C(=O)NCCCNCCCCNCCCN)cc1","spectrum_id":"CCMSLIB00016212128","spectrum_index":633},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(4-isobutylphenyl)propionic-acid_spermine","exact_mass":390.337,"inchikey":"SMTMMDKGYFFBEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.301,"smiles":"CC(C)Cc1ccc(C(C)C(=O)NCCCNCCCCNCCCN)cc1","spectrum_id":"CCMSLIB00016212129","spectrum_index":634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-dimethyl-benzoic-acid_mandelic-acid_spermine","exact_mass":468.306,"inchikey":"PPYQSIRJIZBOAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.314,"smiles":"Cc1cc(C)cc(C(=O)NCCCNCCCCNCCCNC(=O)C(O)c2ccccc2)c1","spectrum_id":"CCMSLIB00016212130","spectrum_index":635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_glucuronic-acid_spermine","exact_mass":510.306,"inchikey":"MZWQOBUYDSBFHY-BJESRGMDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.313,"smiles":"CCc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1","spectrum_id":"CCMSLIB00016212131","spectrum_index":636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-benzoic-acid_O-acetyl-mandelic-acid_spermine","exact_mass":498.286,"inchikey":"JSKCBWKUWKYMBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.294,"smiles":"CC(=O)OC(C(=O)NCCCNCCCCNCCCNC(=O)c1cccc(O)c1)c1ccccc1","spectrum_id":"CCMSLIB00016212132","spectrum_index":637},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_2-methyl-3-furoic-acid_spermine","exact_mass":368.243,"inchikey":"YWIAWUWBQFIBEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.233,"smiles":"Cc1occc1C(=O)NCCCNCCCCNCCCNC(=O)CO","spectrum_id":"CCMSLIB00016212133","spectrum_index":638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_p-hydroxy-benzoic-acid_spermine","exact_mass":380.243,"inchikey":"KDEFEHSURVNDLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.251,"smiles":"O=C(CO)NCCCNCCCCNCCCNC(=O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016212134","spectrum_index":639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_spermine","exact_mass":446.31,"inchikey":"PVOARSXUOPRORU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.318,"smiles":"Cc1cc(C(=O)NCCCNCCCCNCCCNC(=O)c2cc(C)n(C)n2)nn1C","spectrum_id":"CCMSLIB00016212135","spectrum_index":640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_2-fluoro-6-methoxybenzoic-acid_spermine","exact_mass":422.264,"inchikey":"NCCORNBTNSQRNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.272,"smiles":"COc1cccc(F)c1C(=O)NCCCNCCCCNCCCNC(=O)C1CC1","spectrum_id":"CCMSLIB00016212136","spectrum_index":641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tolyacetic-acid_3,5-difluorobenzoic-acid_spermine","exact_mass":474.284,"inchikey":"MMFKYYONCQARBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.292,"smiles":"Cc1ccc(CC(=O)NCCCNCCCCNCCCNC(=O)c2cc(F)cc(F)c2)cc1","spectrum_id":"CCMSLIB00016212137","spectrum_index":642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_3,5-difluorobenzoic-acid_spermine","exact_mass":456.295,"inchikey":"YRKYBNMLQCSELE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.302,"smiles":"O=C(CCCCCO)NCCCNCCCCNCCCNC(=O)c1cc(F)cc(F)c1","spectrum_id":"CCMSLIB00016212138","spectrum_index":643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.094,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.102,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212139","spectrum_index":644},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.094,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.092,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212140","spectrum_index":645},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_4-acetylbutyric-acid_spermine","exact_mass":478.316,"inchikey":"YBYVORLIAULYFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.305,"smiles":"COc1ccc(OC)c(C(=O)NCCCNCCCCNCCCNC(=O)CCCC(C)=O)c1","spectrum_id":"CCMSLIB00016212141","spectrum_index":646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_4-acetylbutyric-acid_spermine","exact_mass":478.316,"inchikey":"YBYVORLIAULYFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.323,"smiles":"COc1ccc(OC)c(C(=O)NCCCNCCCCNCCCNC(=O)CCCC(C)=O)c1","spectrum_id":"CCMSLIB00016212142","spectrum_index":647},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorobenzoic-acid_abscisic-acid_spermine","exact_mass":570.362,"inchikey":"AGTPCLPKJJMNGV-XGNXLGPASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":593.352,"smiles":"CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\\C(=O)NCCCNCCCCNCCCNC(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016212143","spectrum_index":648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_2-fluoro-6-methoxybenzoic-acid_spermine","exact_mass":476.284,"inchikey":"VZWZSTOCSUBULV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.292,"smiles":"COc1cccc(F)c1C(=O)NCCCNCCCCNCCCNC(=O)c1cc(C)n(C)n1","spectrum_id":"CCMSLIB00016212144","spectrum_index":649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-fluoro-2-methylbenzoic-acid_2-methyl-3-furoic-acid_spermine","exact_mass":446.273,"inchikey":"ULCRJONKJZVGJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.281,"smiles":"Cc1cc(F)ccc1C(=O)NCCCNCCCCNCCCNC(=O)c1ccoc1C","spectrum_id":"CCMSLIB00016212145","spectrum_index":650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_fluorobenzoic-acid_spermine","exact_mass":470.31,"inchikey":"GFCASDSTDIFNCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.318,"smiles":"Cc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccccc2F)cc1","spectrum_id":"CCMSLIB00016212146","spectrum_index":651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurbiprofen_glucuronic-acid_spermine","exact_mass":604.32,"inchikey":"KBYMNHFNNDBDPP-KZGOVAAASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.327,"smiles":"CC(C(=O)NCCCNCCCCNCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212147","spectrum_index":652},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetylbutyric-acid_flurbiprofen_spermine","exact_mass":540.352,"inchikey":"QMHJFMXRZGICRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.342,"smiles":"CC(=O)CCCC(=O)NCCCNCCCCNCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212148","spectrum_index":653},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"O-acetyl-mandelic-acid_glucuronic-acid_spermine","exact_mass":554.295,"inchikey":"XRJCMBCALYRIDZ-SVYOJDDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.285,"smiles":"CC(=O)OC(C(=O)NCCCNCCCCNCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)c1ccccc1","spectrum_id":"CCMSLIB00016212149","spectrum_index":654},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_1H-indole-2-carboxylic-acid_spermine","exact_mass":530.332,"inchikey":"SXZDATCJGOTFIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.329,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016212150","spectrum_index":655},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-aceto-3-nitrophenylacetic-acid_mandelic-acid_spermine","exact_mass":541.291,"inchikey":"XMTUQWAHOZDMTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.281,"smiles":"CC(=O)c1ccc(CC(=O)NCCCNCCCCNCCCNC(=O)C(O)c2ccccc2)cc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016212151","spectrum_index":656},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_flurbiprofen_spermine","exact_mass":496.326,"inchikey":"LPWXFYAORWQVNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.316,"smiles":"CC(C(=O)NCCCNCCCCNCCCNC(=O)C1CC1)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212152","spectrum_index":657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurbiprofen_4-pentynoic-acid_spermine","exact_mass":508.325,"inchikey":"RZYDHBUFYWUKGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.333,"smiles":"C#CCCC(=O)NCCCNCCCCNCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212154","spectrum_index":658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-pyrazinecarboxylic-acid_2-pyrazinecarboxylic-acid_spermine","exact_mass":414.247,"inchikey":"YWITYPHEFPTTHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.255,"smiles":"O=C(NCCCNCCCCNCCCNC(=O)c1cnccn1)c1cnccn1","spectrum_id":"CCMSLIB00016212155","spectrum_index":659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_4-ethyl-benzoic-acid_spermine","exact_mass":486.306,"inchikey":"RQLNYQHKMRJZHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.313,"smiles":"CCc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)[SH]2C=CC3=C2CCC3)cc1","spectrum_id":"CCMSLIB00016212156","spectrum_index":660},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetyl-butyric-acid_3-(1H-tetrazol-1-yl)benzoic-acid_spermine","exact_mass":486.305,"inchikey":"VSNZFSCBZJZXBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.269,"smiles":"CC(=O)CCCC(=O)NCCCNCCCCNCCCNC(=O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016212157","spectrum_index":661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"anisic-acid_glucuronic-acid_spermine","exact_mass":512.284,"inchikey":"JBAIWNFPOMDIMC-LRSLUSHPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.292,"smiles":"COc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1","spectrum_id":"CCMSLIB00016212158","spectrum_index":662},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid","exact_mass":198.068,"inchikey":"NNJMFJSKMRYHSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.066,"smiles":"OC(=O)c1ccc(cc1)c2ccccc2","spectrum_id":"CCMSLIB00016212159","spectrum_index":663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid_flurbiprofen_spermine","exact_mass":581.297,"inchikey":"SZLIJDVRRCHPBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.305,"smiles":"Cc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c(Cl)n1","spectrum_id":"CCMSLIB00016212160","spectrum_index":664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-aceto-3-nitrophenylacetic-acid_anisic-acid_spermine","exact_mass":541.291,"inchikey":"WZIGPIXOBMHEIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.299,"smiles":"COc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)Cc2ccc(C(C)=O)c([N+](=O)[O-])c2)cc1","spectrum_id":"CCMSLIB00016212161","spectrum_index":665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_flurbiprofen_spermine","exact_mass":567.282,"inchikey":"NRLLOIUOXLDYOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.29,"smiles":"CC(C(=O)NCCCNCCCCNCCCNC(=O)c1ccc(Cl)cn1)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212162","spectrum_index":666},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_3(p-tolyl)propionic-acid_spermine","exact_mass":500.32,"inchikey":"BEQUZKYYDGKHSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.284,"smiles":"Cc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)[SH]2C=CC3=C2CCC3)cc1","spectrum_id":"CCMSLIB00016212163","spectrum_index":667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_3(p-tolyl)propionic-acid_spermine","exact_mass":500.32,"inchikey":"BEQUZKYYDGKHSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.328,"smiles":"Cc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)[SH]2C=CC3=C2CCC3)cc1","spectrum_id":"CCMSLIB00016212164","spectrum_index":668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212165","spectrum_index":669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid","exact_mass":190.05,"inchikey":"UNTMKIYQHROFCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.057,"smiles":"OC(=O)c1cccc(c1)n2cnnn2","spectrum_id":"CCMSLIB00016212166","spectrum_index":670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_1-adamantanecarboxylic-acid_L-citrulline","exact_mass":517.265,"inchikey":"SOAZJOLAAILGJL-GQEVMLRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.273,"smiles":"O=C(NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212167","spectrum_index":671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-dihydroxybenzoic-acid_6-hydroxy-hexanoic-acid_L-citrulline","exact_mass":425.18,"inchikey":"JCBYUIFQUFBYBN-HNNXBMFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.187,"smiles":"O=C(CCCCCO)NC(=O)NCCC[C@H](NC(=O)c1cc(O)cc(O)c1)C(=O)O","spectrum_id":"CCMSLIB00016212168","spectrum_index":672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_4-phenylbenzoic-acid_L-citrulline","exact_mass":503.203,"inchikey":"UPMLGYRPMXBOAG-DEOSSOPVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.211,"smiles":"COc1ccc(C(=O)NC(=O)NCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c(C)c1","spectrum_id":"CCMSLIB00016212169","spectrum_index":673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid_1H-indole-2-carboxylic-acid_L-citrulline","exact_mass":564.253,"inchikey":"FZYHEGPNDSQZDA-OJTPGPLESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.261,"smiles":"CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\\C(=O)NC(=O)NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O","spectrum_id":"CCMSLIB00016212170","spectrum_index":674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-dichloroisonicotinic-acid","exact_mass":190.953,"inchikey":"SQSYNRCXIZHKAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.961,"smiles":"OC(=O)c1cc(Cl)nc(Cl)c1","spectrum_id":"CCMSLIB00016212171","spectrum_index":675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_4-methoxy-2-methylbenzoic-acid_L-citrulline","exact_mass":455.207,"inchikey":"LUNUUNAYPIQWNL-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.215,"smiles":"CCc1ccc(C(=O)NC(=O)NCCC[C@H](NC(=O)c2ccc(OC)cc2C)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212172","spectrum_index":676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-hydroxy-hexanoic-acid_2-bromophenylacetic-acid_L-citrulline","exact_mass":485.117,"inchikey":"UOONJVHBXDRZNO-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.125,"smiles":"O=C(CCCCCO)NC(=O)NCCC[C@H](NC(=O)Cc1ccccc1Br)C(=O)O","spectrum_id":"CCMSLIB00016212173","spectrum_index":677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid_6-hydroxy-hexanoic-acid_L-citrulline","exact_mass":432.2,"inchikey":"TYGULWCSCWAHMX-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.208,"smiles":"O=C(CCCCCO)NC(=O)NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O","spectrum_id":"CCMSLIB00016212174","spectrum_index":678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glucuronic-acid_3(p-tolyl)propionic-acid_L-citrulline","exact_mass":497.201,"inchikey":"YBCMSVLKPFTMJH-AEIBSFOJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.208,"smiles":"Cc1ccc(CCC(=O)NC(=O)NCCC[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212175","spectrum_index":679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_L-citrulline","exact_mass":584.276,"inchikey":"RSCXGWSWFOJDGN-FHZUCYEKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.284,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(-c3ccccc3)c(F)c2)C(=O)O)C1","spectrum_id":"CCMSLIB00016212176","spectrum_index":680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_2-iodo-5-methoxybenzoic-acid_L-citrulline","exact_mass":533.102,"inchikey":"LRERUFOMOWNMIK-INSVYWFGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.11,"smiles":"COc1ccc(I)c(C(=O)NC(=O)NCCC[C@H](NC(=O)C(C)C(C)C)C(=O)O)c1","spectrum_id":"CCMSLIB00016212177","spectrum_index":681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurbiprofen_6-heptynoic-acid_L-citrulline","exact_mass":509.238,"inchikey":"BYFFQMIMCSRVQW-WIIYFNMSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.246,"smiles":"C#CCCCCC(=O)NC(=O)NCCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O","spectrum_id":"CCMSLIB00016212178","spectrum_index":682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.115,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.123,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212179","spectrum_index":683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid_6-hydroxy-hexanoic-acid_L-citrulline","exact_mass":535.289,"inchikey":"VIPJJIXGBSMTKE-QPLBNARBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.297,"smiles":"CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\\C(=O)NC(=O)NCCC[C@H](NC(=O)CCCCCO)C(=O)O","spectrum_id":"CCMSLIB00016212180","spectrum_index":684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(4-isobutylphenyl)propionic-acid_p-hydroxy-benzoic-acid_L-citrulline","exact_mass":483.236,"inchikey":"IQYJYOKUXUJGAN-UGNFMNBCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.244,"smiles":"CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(O)cc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212181","spectrum_index":685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-thiazolidine-carboxylic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_L-citrulline","exact_mass":501.228,"inchikey":"LRRKFYQUDVWNDY-SLTAFYQDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.236,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)NC(=O)NCCC[C@H](NC(=O)C2CSCN2)C(=O)O)C1","spectrum_id":"CCMSLIB00016212182","spectrum_index":686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pyridazinecarboxylic-acid_L-citrulline","exact_mass":281.112,"inchikey":"HHTPRKQGJWOQIA-QMMMGPOBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.12,"smiles":"NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O","spectrum_id":"CCMSLIB00016212183","spectrum_index":687},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid_L-citrulline","exact_mass":337.2,"inchikey":"APMMDXSNOBNZTK-RQYMUSGFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.19,"smiles":"NC(=O)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O","spectrum_id":"CCMSLIB00016212184","spectrum_index":688},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-fluoronicotinic-acid_fluorobenzoic-acid_L-citrulline","exact_mass":420.118,"inchikey":"KLPUZCSLRJUBOY-AWEZNQCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.107,"smiles":"O=C(NCCC[C@H](NC(=O)c1ccccc1F)C(=O)O)NC(=O)c1ccc(F)nc1","spectrum_id":"CCMSLIB00016212185","spectrum_index":689},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.095,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.092,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212186","spectrum_index":690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.095,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.102,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212187","spectrum_index":691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"furan-2-carboxylic-acid_9-decenoic-acid_L-citrulline","exact_mass":421.222,"inchikey":"KCGJHRPWLDPIHB-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.229,"smiles":"C=CCCCCCCCC(=O)NC(=O)NCCC[C@H](NC(=O)c1ccco1)C(=O)O","spectrum_id":"CCMSLIB00016212188","spectrum_index":692},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"furan-2-carboxylic-acid_9-decenoic-acid_L-citrulline","exact_mass":421.222,"inchikey":"KCGJHRPWLDPIHB-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.211,"smiles":"C=CCCCCCCCC(=O)NC(=O)NCCC[C@H](NC(=O)c1ccco1)C(=O)O","spectrum_id":"CCMSLIB00016212189","spectrum_index":693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_2,3-dimethylbutyric-acid_L-citrulline","exact_mass":425.196,"inchikey":"QKPKCMIMMLHOLN-PYMCNQPYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.204,"smiles":"COc1cccc(F)c1C(=O)NC(=O)NCCC[C@H](NC(=O)C(C)C(C)C)C(=O)O","spectrum_id":"CCMSLIB00016212190","spectrum_index":694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_m-tolyacetic-acid_L-citrulline","exact_mass":439.212,"inchikey":"ICOMFHGZTHLNRD-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.22,"smiles":"CCc1ccc(C(=O)N[C@@H](CCCNC(=O)NC(=O)Cc2cccc(C)c2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212191","spectrum_index":695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.008,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.016,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212192","spectrum_index":696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodobenzoic-acid","exact_mass":247.933,"inchikey":"CJNZAXGUTKBIHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.941,"smiles":"OC(=O)c1ccccc1I","spectrum_id":"CCMSLIB00016212193","spectrum_index":697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid","exact_mass":277.943,"inchikey":"DASWULXFGZZRIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.951,"smiles":"COc1ccc(I)c(c1)C(O)=O","spectrum_id":"CCMSLIB00016212194","spectrum_index":698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.115,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.123,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212195","spectrum_index":699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.095,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.102,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212196","spectrum_index":700},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.095,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.092,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212197","spectrum_index":701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_4-hydroxy-phenylacetic-acid_Ornithine","exact_mass":374.188,"inchikey":"SKCSWQVRQPFQJI-KRWDZBQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.196,"smiles":"C#CCCCCC(=O)N[C@@H](CCCNC(=O)Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016212198","spectrum_index":702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.016,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212199","spectrum_index":703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetylbutyric-acid_3(p-tolyl)propionic-acid_Ornithine","exact_mass":390.221,"inchikey":"HKXLQXQSGBRMFM-SFHVURJKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.229,"smiles":"CC(=O)CCCC(=O)NCCC[C@H](NC(=O)CCc1ccc(C)cc1)C(=O)O","spectrum_id":"CCMSLIB00016212200","spectrum_index":704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-bromoheptanoic-acid_fluorobenzoic-acid_Ornithine","exact_mass":444.101,"inchikey":"HSWCBGRQYUJUJF-INIZCTEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.109,"smiles":"O=C(CCCCCCBr)N[C@@H](CCCNC(=O)c1ccccc1F)C(=O)O","spectrum_id":"CCMSLIB00016212201","spectrum_index":705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toluic-acid_Ornithine","exact_mass":250.129,"inchikey":"YTZKBDDKZYNVNN-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":251.137,"smiles":"Cc1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212202","spectrum_index":706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(4-isobutylphenyl)propionic-acid_2,5-dimethoxybenzoic-acid_Ornithine","exact_mass":484.267,"inchikey":"RYEDBBKYZCKXLX-IMMUGOHXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.275,"smiles":"COc1ccc(OC)c(C(=O)N[C@@H](CCCNC(=O)C(C)c2ccc(CC(C)C)cc2)C(=O)O)c1","spectrum_id":"CCMSLIB00016212203","spectrum_index":707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_thianaphthene-2-carboxylic-acid_Ornithine","exact_mass":372.114,"inchikey":"IPDCRRNNANOMQD-AWEZNQCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.122,"smiles":"C#CCCC(=O)NCCC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)O","spectrum_id":"CCMSLIB00016212204","spectrum_index":708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.115,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.123,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212205","spectrum_index":709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid","exact_mass":216.058,"inchikey":"PFKITESTTSWHMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.066,"smiles":"OC(=O)c1ccc(c(F)c1)c2ccccc2","spectrum_id":"CCMSLIB00016212206","spectrum_index":710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro-6-methoxybenzoic-acid_Ornithine","exact_mass":284.116,"inchikey":"WRBQVVSBCALKHP-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.124,"smiles":"COc1cccc(F)c1C(=O)N[C@@H](CCCN)C(=O)O","spectrum_id":"CCMSLIB00016212207","spectrum_index":711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-hydroxy-benzoic-acid_indole-3-butyric-acid_Ornithine","exact_mass":437.201,"inchikey":"IYRDXRZNRQDMDH-NRFANRHFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.209,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCC[C@H](NC(=O)c1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016212208","spectrum_index":712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl-benzoic-acid_quinaldic-acid_Ornithine","exact_mass":419.19,"inchikey":"KHOCVWTUUSQLCQ-NRFANRHFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.198,"smiles":"CCc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212209","spectrum_index":713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_salicylic-acid_Ornithine","exact_mass":437.2,"inchikey":"NROCUVUTYNKZOJ-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.208,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCC[C@H](NC(=O)c1ccccc1O)C(=O)O","spectrum_id":"CCMSLIB00016212210","spectrum_index":714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-difluorobenzoic-acid_2,3-dimethylbutyric-acid_Ornithine","exact_mass":370.176,"inchikey":"OETKKFQOVABPPD-MHTVFEQDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.184,"smiles":"CC(C)C(C)C(=O)NCCC[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)O","spectrum_id":"CCMSLIB00016212211","spectrum_index":715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methyl-3-furoic-acid_Ornithine","exact_mass":240.109,"inchikey":"AHGWSEVODGKANF-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.117,"smiles":"Cc1occc1C(=O)NCCC[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00016212212","spectrum_index":716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_2,3-dimethylbutyric-acid_Ornithine","exact_mass":441.284,"inchikey":"TUXRXNRLQQHIDE-JCYILVPMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.292,"smiles":"CC(C)C(C)C(=O)NCCC[C@H](NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)O","spectrum_id":"CCMSLIB00016212213","spectrum_index":717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-nitrobenzoic-acid_Ornithine","exact_mass":492.226,"inchikey":"ZSLLWXJXNAJLBP-DAFXYXGESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.234,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)NCCC[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O)C1","spectrum_id":"CCMSLIB00016212214","spectrum_index":718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-chloro-2-methylbenzoic-acid_1-adamantanecarboxylic-acid_Ornithine","exact_mass":446.202,"inchikey":"OTJJUMBWDSUWIQ-ZDCBYCKXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.21,"smiles":"Cc1cc(Cl)ccc1C(=O)N[C@@H](CCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O","spectrum_id":"CCMSLIB00016212215","spectrum_index":719},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-nicotinic-acid_2-(4-isobutylphenyl)propionic-acid_Ornithine","exact_mass":441.228,"inchikey":"IBHSUOYLGRLFNW-FZCLLLDFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.218,"smiles":"CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)c2cccnc2O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212216","spectrum_index":720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_Ornithine","exact_mass":423.238,"inchikey":"WSRLDMFTDNSJED-LYKKTTPLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.246,"smiles":"C#CCCC(=O)N[C@@H](CCCNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)O","spectrum_id":"CCMSLIB00016212217","spectrum_index":721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_indole-3-butyric-acid_Ornithine","exact_mass":497.238,"inchikey":"OQQICPRKQMXDGG-MHZLTWQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.246,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016212218","spectrum_index":722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid_indole-3-butyric-acid_Ornithine","exact_mass":425.233,"inchikey":"RYZPILYIQUSTKP-NRFANRHFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.24,"smiles":"C#CCCCCC(=O)NCCC[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016212219","spectrum_index":723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_Ornithine","exact_mass":491.262,"inchikey":"UWUXLMKMUNBSDQ-OZBJMMHXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.27,"smiles":"COc1ccc(C(=O)NCCC[C@H](NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)C(=O)O)c(C)c1","spectrum_id":"CCMSLIB00016212220","spectrum_index":724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"salicylic-acid_4-ethynyl-benzoic-acid_putrescine","exact_mass":336.154,"inchikey":"IZVGSDLSTFBXCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.161,"smiles":"C#Cc1ccc(C(=O)NCCCCNC(=O)c2ccccc2O)cc1","spectrum_id":"CCMSLIB00016212221","spectrum_index":725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-nicotinic-acid_cyclopropanecarboxylic-acid_putrescine","exact_mass":277.142,"inchikey":"MOQHMQOCQBFNCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.15,"smiles":"O=C(NCCCCNC(=O)C1CC1)c1cccnc1O","spectrum_id":"CCMSLIB00016212222","spectrum_index":726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212223","spectrum_index":727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_6-heptynoic-acid_putrescine","exact_mass":342.227,"inchikey":"IDCFGQVMMRXFIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.235,"smiles":"C#CCCCCC(=O)NCCCCNC(=O)CCc1ccc(C)cc1","spectrum_id":"CCMSLIB00016212224","spectrum_index":728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurbiprofen_3,5-dimethyl-benzoic-acid_putrescine","exact_mass":446.239,"inchikey":"ZMUIMBBBYOPKFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.246,"smiles":"Cc1cc(C)cc(C(=O)NCCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1","spectrum_id":"CCMSLIB00016212225","spectrum_index":729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-3-methoxycinnamic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_putrescine","exact_mass":436.186,"inchikey":"BJTQASHJMLVPAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.194,"smiles":"COc1cc(C=CC(=O)NCCCCNC(=O)c2cccc(-n3cnnn3)c2)ccc1O","spectrum_id":"CCMSLIB00016212226","spectrum_index":730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-pyridazinecarboxylic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_putrescine","exact_mass":405.238,"inchikey":"JOZPZMCHZZEIMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.246,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCNC(=O)c2cccnn2)C1","spectrum_id":"CCMSLIB00016212227","spectrum_index":731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-nicotinic-acid_4-trifluoromethyl-benzoic-acid_putrescine","exact_mass":381.13,"inchikey":"ZYIBUBAEAZUDAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.138,"smiles":"O=C(NCCCCNC(=O)c1cccnc1O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016212228","spectrum_index":732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_2-iodobenzoic-acid_putrescine","exact_mass":440.072,"inchikey":"ANKRWTKMPBHZCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.079,"smiles":"Cc1cc(C(=O)NCCCCNC(=O)c2ccccc2I)nn1C","spectrum_id":"CCMSLIB00016212229","spectrum_index":733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid","exact_mass":277.943,"inchikey":"DASWULXFGZZRIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.951,"smiles":"COc1ccc(I)c(c1)C(O)=O","spectrum_id":"CCMSLIB00016212230","spectrum_index":734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid","exact_mass":203.095,"inchikey":"JTEDVYBZBROSJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.103,"smiles":"OC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212231","spectrum_index":735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thianaphthene-2-carboxylic-acid_2-fluoronicotinic-acid_putrescine","exact_mass":371.113,"inchikey":"GRXYFOMSALJOGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.12,"smiles":"O=C(NCCCCNC(=O)c1cccnc1F)c1cc2ccccc2s1","spectrum_id":"CCMSLIB00016212232","spectrum_index":736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-phenylacetic-acid_4-trifluoromethyl-benzoic-acid_putrescine","exact_mass":394.157,"inchikey":"IHLDAOHAHLMESF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.165,"smiles":"O=C(Cc1ccc(O)cc1)NCCCCNC(=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016212233","spectrum_index":737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toluic-acid_2-iodo-benzoic-acid_putrescine","exact_mass":436.065,"inchikey":"BGLVLZFWIOGRFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.073,"smiles":"Cc1ccc(C(=O)NCCCCNC(=O)c2ccccc2I)cc1","spectrum_id":"CCMSLIB00016212235","spectrum_index":738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thianaphthene-2-carboxylic-acid_2,5-dimethoxybenzoic-acid_putrescine","exact_mass":412.141,"inchikey":"OFFNAZSBWOQRNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.148,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2cc3ccccc3s2)c1","spectrum_id":"CCMSLIB00016212236","spectrum_index":739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid","exact_mass":216.059,"inchikey":"PFKITESTTSWHMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.067,"smiles":"OC(=O)c1ccc(c(F)c1)c2ccccc2","spectrum_id":"CCMSLIB00016212237","spectrum_index":740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromobenzoic-acid_quinaldic-acid_putrescine","exact_mass":425.074,"inchikey":"OCMZWKMIJRNWCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.082,"smiles":"O=C(NCCCCNC(=O)c1ccccc1Br)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016212238","spectrum_index":741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_fluorobenzoic-acid_putrescine","exact_mass":365.154,"inchikey":"ANTLSJCOEMTOBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.162,"smiles":"O=C(NCCCCNC(=O)c1ccccc1F)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016212239","spectrum_index":742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_putrescine","exact_mass":454.258,"inchikey":"MUMZMLRTLBVFBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.266,"smiles":"CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCNC(=O)c2ccc3ccccc3n2)C1","spectrum_id":"CCMSLIB00016212240","spectrum_index":743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-trifluoromethyl-benzoic-acid_quinaldic-acid_putrescine","exact_mass":415.151,"inchikey":"CTQZAVUXHBIRFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.159,"smiles":"O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016212241","spectrum_index":744},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetyl-butyric-acid_putrescine","exact_mass":200.152,"inchikey":"CEUMJLFIASOTKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.149,"smiles":"CC(=O)CCCC(=O)NCCCCN","spectrum_id":"CCMSLIB00016212242","spectrum_index":745},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetylbutyric-acid_4-acetyl-butyric-acid_putrescine","exact_mass":312.205,"inchikey":"MQTYSVKODZWJQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.202,"smiles":"CC(=O)CCCC(=O)NCCCCNC(=O)CCCC(C)=O","spectrum_id":"CCMSLIB00016212243","spectrum_index":746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_pyrimidine-2-carboxylic-acid_putrescine","exact_mass":316.165,"inchikey":"BVMLENSZVLDTFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.173,"smiles":"Cc1cc(C(=O)NCCCCNC(=O)c2ncccn2)nn1C","spectrum_id":"CCMSLIB00016212245","spectrum_index":747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetyl-butyric-acid_3-(1H-tetrazol-1-yl)benzoic-acid_putrescine","exact_mass":372.192,"inchikey":"OBEYGAYKZAXDIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.2,"smiles":"CC(=O)CCCC(=O)NCCCCNC(=O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016212246","spectrum_index":748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_6-fluoronicotinic-acid_putrescine","exact_mass":333.16,"inchikey":"KSLFGUMQEVSGHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.168,"smiles":"Cc1cc(C(=O)NCCCCNC(=O)c2ccc(F)nc2)nn1C","spectrum_id":"CCMSLIB00016212247","spectrum_index":749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_3,3-dimethyl-acrylic-acid_putrescine","exact_mass":342.18,"inchikey":"SRVJKADXAHFLJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.188,"smiles":"CC(C)=CC(=O)NCCCCNC(=O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016212248","spectrum_index":750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_glucuronic-acid_putrescine","exact_mass":332.16,"inchikey":"NDWRKTHSVJZYHZ-USZNOCQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.168,"smiles":"O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCCCNC(=O)C1CC1","spectrum_id":"CCMSLIB00016212249","spectrum_index":751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-fluoronicotinic-acid_fluorobenzoic-acid_putrescine","exact_mass":333.129,"inchikey":"JEGFFQCYYONRLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.137,"smiles":"O=C(NCCCCNC(=O)c1ccccc1F)c1ccc(F)nc1","spectrum_id":"CCMSLIB00016212250","spectrum_index":752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid_cyclopropanecarboxylic-acid_putrescine","exact_mass":304.179,"inchikey":"JKDUHINVMMNWLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.187,"smiles":"COc1ccc(C(=O)NCCCCNC(=O)C2CC2)c(C)c1","spectrum_id":"CCMSLIB00016212251","spectrum_index":753},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"O-acetyl-mandelic-acid_4-acetylbutyric-acid_putrescine","exact_mass":376.2,"inchikey":"CJNRTDAOTNMCGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.19,"smiles":"CC(=O)CCCC(=O)NCCCCNC(=O)C(OC(C)=O)c1ccccc1","spectrum_id":"CCMSLIB00016212252","spectrum_index":754},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_4-methoxy-2-methylbenzoic-acid_putrescine","exact_mass":294.159,"inchikey":"JABXTLHLFWUXOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.148,"smiles":"COc1ccc(C(=O)NCCCCNC(=O)CO)c(C)c1","spectrum_id":"CCMSLIB00016212253","spectrum_index":755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetyl-butyric-acid_indole-3-butyric-acid_putrescine","exact_mass":385.237,"inchikey":"WCCVTHOIBLVOIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.245,"smiles":"CC(=O)CCCC(=O)NCCCCNC(=O)CCCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212254","spectrum_index":756},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid_4-pentynoic-acid_putrescine","exact_mass":428.059,"inchikey":"BHRHEPWNLNKAPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.049,"smiles":"C#CCCC(=O)NCCCCNC(=O)c1cc(OC)ccc1I","spectrum_id":"CCMSLIB00016212255","spectrum_index":757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-acetyl-butyric-acid_putrescine","exact_mass":411.273,"inchikey":"NIKRPCRWUPEKLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.281,"smiles":"CC(=O)CCCC(=O)NCCCCNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1","spectrum_id":"CCMSLIB00016212256","spectrum_index":758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_putrescine","exact_mass":374.195,"inchikey":"ULGKROIJRSHILD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.203,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2cc(C)n(C)n2)c1","spectrum_id":"CCMSLIB00016212257","spectrum_index":759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_2-chloro-6-methyl-nicotinic-acid_putrescine","exact_mass":309.125,"inchikey":"SPWFMCSQOPSUTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.133,"smiles":"Cc1ccc(C(=O)NCCCCNC(=O)C2CC2)c(Cl)n1","spectrum_id":"CCMSLIB00016212258","spectrum_index":760},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glycolic-acid_2,6-dimethylbenzoic-acid_putrescine","exact_mass":278.163,"inchikey":"XFTBXCGNVRTIPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.153,"smiles":"Cc1cccc(C)c1C(=O)NCCCCNC(=O)CO","spectrum_id":"CCMSLIB00016212259","spectrum_index":761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thianaphthene-2-carboxylic-acid_O-acetyl-mandelic-acid_putrescine","exact_mass":424.142,"inchikey":"YEDSJYHSQKEZMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.15,"smiles":"CC(=O)OC(C(=O)NCCCCNC(=O)c1cc2ccccc2s1)c1ccccc1","spectrum_id":"CCMSLIB00016212260","spectrum_index":762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-chloro-2-methylbenzoic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_putrescine","exact_mass":362.152,"inchikey":"FFTSTDZVEFGUPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.16,"smiles":"Cc1cc(Cl)ccc1C(=O)NCCCCNC(=O)c1cc(C)n(C)n1","spectrum_id":"CCMSLIB00016212261","spectrum_index":763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-tetrazol-1-yl)benzoic-acid_5-chloropicolinic-acid_putrescine","exact_mass":399.121,"inchikey":"OXGVPUGLDDXSLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.128,"smiles":"O=C(NCCCCNC(=O)c1ccc(Cl)cn1)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016212262","spectrum_index":764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-fluoronicotinic-acid_indole-3-butyric-acid_putrescine","exact_mass":396.196,"inchikey":"HCAVJRXEWHSZEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.204,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCCCNC(=O)c1ccc(F)nc1","spectrum_id":"CCMSLIB00016212263","spectrum_index":765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-tetrazol-1-yl)benzoic-acid_2,5-dimethoxybenzoic-acid_putrescine","exact_mass":424.186,"inchikey":"KNTYCXWAAIPHDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.194,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2cccc(-n3cnnn3)c2)c1","spectrum_id":"CCMSLIB00016212264","spectrum_index":766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-pyrazinecarboxylic-acid_quinaldic-acid_putrescine","exact_mass":349.154,"inchikey":"CDJMGTCXIKQOPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.162,"smiles":"O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1cnccn1","spectrum_id":"CCMSLIB00016212265","spectrum_index":767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-aceto-3-nitrophenylacetic-acid_1-adamantanecarboxylic-acid_putrescine","exact_mass":455.24,"inchikey":"SGUCVKHYPJIFTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.248,"smiles":"CC(=O)c1ccc(CC(=O)NCCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016212266","spectrum_index":768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tolyacetic-acid_3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_putrescine","exact_mass":392.196,"inchikey":"BFXPEGJSMFYTEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.204,"smiles":"Cc1ccc(CC(=O)NCCCCNC(=O)c2cccc(-n3cnnn3)c2)cc1","spectrum_id":"CCMSLIB00016212267","spectrum_index":769},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-hydroxy-benzoic-acid_3-hydroxy-benzoic-acid_putrescine","exact_mass":328.14,"inchikey":"HGNPIJKIZDGIDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.13,"smiles":"O=C(NCCCCNC(=O)c1cccc(O)c1)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016212268","spectrum_index":770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetylbutyric-acid_1-adamantanecarboxylic-acid_putrescine","exact_mass":362.257,"inchikey":"KEALEJPRVMCREW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.265,"smiles":"CC(=O)CCCC(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212269","spectrum_index":771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_p-hydroxy-benzoic-acid_putrescine","exact_mass":363.159,"inchikey":"NOBVKICFXIYFHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.167,"smiles":"O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016212270","spectrum_index":772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_2-fluoro-6-methoxybenzoic-acid_putrescine","exact_mass":404.175,"inchikey":"OWXVAVFBHMLBCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.182,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2c(F)cccc2OC)c1","spectrum_id":"CCMSLIB00016212271","spectrum_index":773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_6-fluoronicotinic-acid_putrescine","exact_mass":366.149,"inchikey":"OWAMDINBSOECKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.156,"smiles":"O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(F)nc1","spectrum_id":"CCMSLIB00016212272","spectrum_index":774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_putrescine","exact_mass":445.223,"inchikey":"PYTLXGLOJATOIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.231,"smiles":"O=C(CCCc1c[nH]c2ccccc12)NCCCCNC(=O)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016212273","spectrum_index":775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetyl-butyric-acid_3-pyridazinecarboxylic-acid_putrescine","exact_mass":306.171,"inchikey":"KETBGKNXRXWYOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.179,"smiles":"CC(=O)CCCC(=O)NCCCCNC(=O)c1cccnn1","spectrum_id":"CCMSLIB00016212274","spectrum_index":776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_4-trifluoromethyl-benzoic-acid_putrescine","exact_mass":382.162,"inchikey":"BIYIGAKWXGAHFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.169,"smiles":"Cc1cc(C(=O)NCCCCNC(=O)c2ccc(C(F)(F)F)cc2)nn1C","spectrum_id":"CCMSLIB00016212275","spectrum_index":777},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromobenzoic-acid_2,5-dimethoxybenzoic-acid_putrescine","exact_mass":434.084,"inchikey":"JQGVNBXVDMVGRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.074,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccccc2Br)c1","spectrum_id":"CCMSLIB00016212276","spectrum_index":778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromobenzoic-acid_2,5-dimethoxybenzoic-acid_putrescine","exact_mass":434.084,"inchikey":"JQGVNBXVDMVGRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.092,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccccc2Br)c1","spectrum_id":"CCMSLIB00016212277","spectrum_index":779},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_quinaldic-acid_putrescine","exact_mass":415.175,"inchikey":"ICYNCFCEDSBJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.165,"smiles":"O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016212278","spectrum_index":780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_quinaldic-acid_putrescine","exact_mass":415.175,"inchikey":"ICYNCFCEDSBJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.183,"smiles":"O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1cccc(-n2cnnn2)c1","spectrum_id":"CCMSLIB00016212279","spectrum_index":781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-phenylacetic-acid_3-hydroxy-benzoic-acid_putrescine","exact_mass":342.156,"inchikey":"RMOOSZAYKIYJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.164,"smiles":"O=C(Cc1ccc(O)cc1)NCCCCNC(=O)c1cccc(O)c1","spectrum_id":"CCMSLIB00016212280","spectrum_index":782},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-phenylacetic-acid_3-hydroxy-benzoic-acid_putrescine","exact_mass":342.156,"inchikey":"RMOOSZAYKIYJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.146,"smiles":"O=C(Cc1ccc(O)cc1)NCCCCNC(=O)c1cccc(O)c1","spectrum_id":"CCMSLIB00016212281","spectrum_index":783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetylbutyric-acid_4-thiazolidine-carboxylic-acid_putrescine","exact_mass":315.159,"inchikey":"SSVZHVGNCLRFJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.167,"smiles":"CC(=O)CCCC(=O)NCCCCNC(=O)C1CSCN1","spectrum_id":"CCMSLIB00016212282","spectrum_index":784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_4-trifluoromethyl-benzoic-acid_putrescine","exact_mass":432.152,"inchikey":"BYNHDBZRKCDIPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.16,"smiles":"O=C(NCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016212283","spectrum_index":785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-adamantanecarboxylic-acid","exact_mass":180.116,"inchikey":"JIMXXGFJRDUSRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.124,"smiles":"OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212284","spectrum_index":786},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-dimethylbenzoic-acid_2-fluoro-6-methoxybenzoic-acid_putrescine","exact_mass":372.186,"inchikey":"WUZJZNHUPRRLFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.175,"smiles":"COc1cccc(F)c1C(=O)NCCCCNC(=O)c1c(C)cccc1C","spectrum_id":"CCMSLIB00016212285","spectrum_index":787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tolyacetic-acid_2-methyl-3-furoic-acid_putrescine","exact_mass":328.179,"inchikey":"ZTBBYSHGDICVHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.187,"smiles":"Cc1ccc(CC(=O)NCCCCNC(=O)c2ccoc2C)cc1","spectrum_id":"CCMSLIB00016212286","spectrum_index":788},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tolyacetic-acid_2-methyl-3-furoic-acid_putrescine","exact_mass":328.179,"inchikey":"ZTBBYSHGDICVHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.169,"smiles":"Cc1ccc(CC(=O)NCCCCNC(=O)c2ccoc2C)cc1","spectrum_id":"CCMSLIB00016212287","spectrum_index":789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_pyrimidine-2-carboxylic-acid_putrescine","exact_mass":374.175,"inchikey":"SUTMBZKDLAWCMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.183,"smiles":"O=C(NCCCCNC(=O)c1ncccn1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212288","spectrum_index":790},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toluic-acid_2,5-dimethoxybenzoic-acid_putrescine","exact_mass":370.189,"inchikey":"RODDVLMFYWCZRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.179,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccc(C)cc2)c1","spectrum_id":"CCMSLIB00016212289","spectrum_index":791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,3-dimethyl-acrylic-acid_1-adamantanecarboxylic-acid_putrescine","exact_mass":332.247,"inchikey":"JDYFQNVCXQQQEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.254,"smiles":"CC(C)=CC(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212290","spectrum_index":792},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_2,5-dimethoxybenzoic-acid_putrescine","exact_mass":416.195,"inchikey":"CXVYLBLGOLUBFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.185,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2cc(OC)ccc2OC)c1","spectrum_id":"CCMSLIB00016212291","spectrum_index":793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluoro(1,1-biphenyl)4-carboxylic-acid_pyrimidine-2-carboxylic-acid_putrescine","exact_mass":392.165,"inchikey":"REMXMWSLWCTJSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.173,"smiles":"O=C(NCCCCNC(=O)c1ncccn1)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212292","spectrum_index":794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_2-fluoro(1,1-biphenyl)4-carboxylic-acid_putrescine","exact_mass":354.175,"inchikey":"QGXKYHZJMDLWRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.183,"smiles":"O=C(NCCCCNC(=O)C1CC1)c1ccc(-c2ccccc2)c(F)c1","spectrum_id":"CCMSLIB00016212293","spectrum_index":795},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_4-ethyl-benzoic-acid_putrescine","exact_mass":318.231,"inchikey":"CPTAEFXUBZQTPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.221,"smiles":"CCc1ccc(C(=O)NCCCCNC(=O)C(C)C(C)C)cc1","spectrum_id":"CCMSLIB00016212294","spectrum_index":796},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-acetyl-butyric-acid_9-decenoic-acid_putrescine","exact_mass":352.272,"inchikey":"NUEJOOYBMSAKIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.27,"smiles":"C=CCCCCCCCC(=O)NCCCCNC(=O)CCCC(C)=O","spectrum_id":"CCMSLIB00016212295","spectrum_index":797},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_2,5-dimethoxybenzoic-acid_putrescine","exact_mass":391.13,"inchikey":"KVAQBSYFJUEEID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.12,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccc(Cl)cn2)c1","spectrum_id":"CCMSLIB00016212296","spectrum_index":798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_2,5-dimethoxybenzoic-acid_putrescine","exact_mass":391.13,"inchikey":"KVAQBSYFJUEEID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.138,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccc(Cl)cn2)c1","spectrum_id":"CCMSLIB00016212297","spectrum_index":799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-chloropicolinic-acid_5-chloropicolinic-acid_putrescine","exact_mass":366.065,"inchikey":"ALPNPPRFSBJMRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.073,"smiles":"O=C(NCCCCNC(=O)c1ccc(Cl)cn1)c1ccc(Cl)cn1","spectrum_id":"CCMSLIB00016212298","spectrum_index":800},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_furan-2-carboxylic-acid_putrescine","exact_mass":362.163,"inchikey":"RDBLZNSHEPPTDP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.153,"smiles":"O=C(NCCCCNC(=O)c1ccco1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212299","spectrum_index":801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tolyacetic-acid_fluorobenzoic-acid_putrescine","exact_mass":342.174,"inchikey":"VTSYMMLJCQZJRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.182,"smiles":"Cc1ccc(CC(=O)NCCCCNC(=O)c2ccccc2F)cc1","spectrum_id":"CCMSLIB00016212300","spectrum_index":802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_3(p-tolyl)propionic-acid_putrescine","exact_mass":332.246,"inchikey":"RHLUTPFYLVVKRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.254,"smiles":"Cc1ccc(CCC(=O)NCCCCNC(=O)C(C)C(C)C)cc1","spectrum_id":"CCMSLIB00016212301","spectrum_index":803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-hydroxy-benzoic-acid_2-fluoro(1,1-biphenyl)4-carboxylic-acid_putrescine","exact_mass":406.169,"inchikey":"SNNGNPVNUVOGDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.177,"smiles":"O=C(NCCCCNC(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016212302","spectrum_index":804},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indole-3-butyric-acid_p-toluic-acid_putrescine","exact_mass":391.226,"inchikey":"JQHLJQKDMOLAFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.216,"smiles":"Cc1ccc(C(=O)NCCCCNC(=O)CCCc2c[nH]c3ccccc23)cc1","spectrum_id":"CCMSLIB00016212303","spectrum_index":805},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid_p-hydroxy-benzoic-acid_putrescine","exact_mass":468.054,"inchikey":"NTARHWAHVXLOKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.044,"smiles":"COc1ccc(I)c(C(=O)NCCCCNC(=O)c2ccc(O)cc2)c1","spectrum_id":"CCMSLIB00016212304","spectrum_index":806},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid_2-iodo-5-methoxybenzoic-acid_putrescine","exact_mass":607.967,"inchikey":"RFXCTIUBJIXUOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":630.957,"smiles":"COc1ccc(I)c(C(=O)NCCCCNC(=O)c2cc(OC)ccc2I)c1","spectrum_id":"CCMSLIB00016212305","spectrum_index":807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopropanecarboxylic-acid_9-decenoic-acid_putrescine","exact_mass":308.246,"inchikey":"LEPFGIMFBOUAMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.254,"smiles":"C=CCCCCCCCC(=O)NCCCCNC(=O)C1CC1","spectrum_id":"CCMSLIB00016212306","spectrum_index":808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_2,5-dimethoxybenzoic-acid_putrescine","exact_mass":463.268,"inchikey":"ZOJAQAGMKRCTPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.276,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1","spectrum_id":"CCMSLIB00016212307","spectrum_index":809},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-dimethoxybenzoic-acid_4-chloro-2-methylbenzoic-acid_putrescine","exact_mass":404.15,"inchikey":"USOUVHASNXLFCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.14,"smiles":"COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccc(Cl)cc2C)c1","spectrum_id":"CCMSLIB00016212308","spectrum_index":810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinaldic-acid_4-nitrobenzoic-acid_putrescine","exact_mass":392.148,"inchikey":"QDPHRMZBILHZRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.156,"smiles":"O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016212309","spectrum_index":811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-decenoic-acid_4-pentynoic-acid_putrescine","exact_mass":320.246,"inchikey":"BLTNDCJNTGZYNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.254,"smiles":"C#CCCC(=O)NCCCCNC(=O)CCCCCCCC=C","spectrum_id":"CCMSLIB00016212310","spectrum_index":812},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-tetrazol-1-yl)benzoic-acid_4-phenylbenzoic-acid_putrescine","exact_mass":440.197,"inchikey":"ZLWWILUNXAKPBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.187,"smiles":"O=C(NCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212311","spectrum_index":813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-tolyacetic-acid_3-hydroxy-benzoic-acid_putrescine","exact_mass":340.179,"inchikey":"LNOBPNFHWLRBSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.187,"smiles":"Cc1ccc(CC(=O)NCCCCNC(=O)c2cccc(O)c2)cc1","spectrum_id":"CCMSLIB00016212312","spectrum_index":814},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,3-dimethyl-acrylic-acid_4-phenylbenzoic-acid_putrescine","exact_mass":350.199,"inchikey":"PSTITPDYWJHTQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.189,"smiles":"CC(C)=CC(=O)NCCCCNC(=O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212313","spectrum_index":815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic acid_4-bromoaniline","exact_mass":305.016,"inchikey":"NEVFHVXYIDFUDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.024,"smiles":"Nc1ccc(C(=O)Nc2ccc(Br)cc2)cc1N","spectrum_id":"CCMSLIB00016212314","spectrum_index":816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic acid_4-isopropylaniline","exact_mass":269.153,"inchikey":"WOFUSEZWBAOLMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.161,"smiles":"CC(C)c1ccc(NC(=O)c2ccc(N)c(N)c2)cc1","spectrum_id":"CCMSLIB00016212315","spectrum_index":817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic acid_3,5-bistrifluoromethyl benzylamine","exact_mass":377.096,"inchikey":"GMSJFDQJGFGIQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.104,"smiles":"Nc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N","spectrum_id":"CCMSLIB00016212316","spectrum_index":818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic acid_dimethylamine","exact_mass":179.106,"inchikey":"IFXIZQSFJBDAAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.114,"smiles":"CN(C)C(=O)c1ccc(N)c(N)c1","spectrum_id":"CCMSLIB00016212317","spectrum_index":819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-amino-2-(trifluoromethyl)pyridine","exact_mass":162.043,"inchikey":"IBOZOWZSXZNIHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.051,"smiles":"Nc1ccc(nc1)C(F)(F)F","spectrum_id":"CCMSLIB00016212318","spectrum_index":820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic acid_2-pyrrolidone","exact_mass":219.101,"inchikey":"NAGSYLYCKUOAJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.109,"smiles":"Nc1ccc(C(=O)N2CCCC2=O)cc1N","spectrum_id":"CCMSLIB00016212319","spectrum_index":821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00016212320","spectrum_index":822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic acid_dopamine","exact_mass":287.127,"inchikey":"JHMMSWZCYZWSAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.135,"smiles":"Nc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1N","spectrum_id":"CCMSLIB00016212321","spectrum_index":823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic acid_3-chloroaniline","exact_mass":261.067,"inchikey":"PMLHTPBWJKLHMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.074,"smiles":"Nc1ccc(C(=O)Nc2cccc(Cl)c2)cc1N","spectrum_id":"CCMSLIB00016212322","spectrum_index":824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic acid_amantadine","exact_mass":285.184,"inchikey":"VXQFPOWEPASJAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.192,"smiles":"Nc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1N","spectrum_id":"CCMSLIB00016212323","spectrum_index":825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic acid_N,N-dimethyl-4,4-azo dianiline","exact_mass":374.186,"inchikey":"ZIHJJHITHIFRCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.194,"smiles":"CN(C)c1ccc(N=Nc2ccc(NC(=O)c3ccc(N)c(N)c3)cc2)cc1","spectrum_id":"CCMSLIB00016212324","spectrum_index":826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-tri-tert-butylaniline","exact_mass":261.246,"inchikey":"REJGDSCBQPJPQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.254,"smiles":"CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016212325","spectrum_index":827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.105,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.113,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00016212326","spectrum_index":828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromoterephthalic acid_p-anisidine","exact_mass":348.995,"inchikey":"JJUNQNXQOQCRPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.003,"smiles":"COc1ccc(NC(=O)c2ccc(C(=O)O)c(Br)c2)cc1","spectrum_id":"CCMSLIB00016212327","spectrum_index":829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromoterephthalic acid_4-trifluoromethylbenzylamine","exact_mass":400.988,"inchikey":"CAHYVVXLDFYKAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.996,"smiles":"O=C(O)c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(Br)c1","spectrum_id":"CCMSLIB00016212328","spectrum_index":830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromoterephthalic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":415.003,"inchikey":"HXPFSUCMEASCKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.011,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(=O)O)cc1Br","spectrum_id":"CCMSLIB00016212329","spectrum_index":831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.084,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00016212330","spectrum_index":832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromoterephthalic acid_dimethylamine","exact_mass":270.984,"inchikey":"JESWCCKNPGPPGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.992,"smiles":"CN(C)C(=O)c1ccc(C(=O)O)c(Br)c1","spectrum_id":"CCMSLIB00016212331","spectrum_index":833},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromoterephthalic acid_isoamylamine","exact_mass":313.032,"inchikey":"RMFWVJOKSVQAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.021,"smiles":"CC(C)CCNC(=O)c1ccc(C(=O)O)c(Br)c1","spectrum_id":"CCMSLIB00016212332","spectrum_index":834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromoterephthalic acid_aniline","exact_mass":318.984,"inchikey":"CROMSBLAJGJQFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.992,"smiles":"O=C(Nc1ccccc1)c1ccc(C(=O)O)c(Br)c1","spectrum_id":"CCMSLIB00016212333","spectrum_index":835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.137,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.145,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00016212334","spectrum_index":836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-bromoterephthalic acid_2,4,6-trimethylaniline","exact_mass":361.031,"inchikey":"YAKFCBYVBHBKHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.039,"smiles":"Cc1cc(C)c(NC(=O)c2ccc(C(=O)O)cc2Br)c(C)c1","spectrum_id":"CCMSLIB00016212335","spectrum_index":837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":189.079,"inchikey":"YMSMEZAYZIYFGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.087,"smiles":"FC(C1=CC=C(C=C1)CNC)(F)F","spectrum_id":"CCMSLIB00016212336","spectrum_index":838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_4-amino-3-methylpyridine","exact_mass":348.241,"inchikey":"RBHVOTMXSHEGNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.249,"smiles":"Cc1cnccc1NC(=O)CCCCCCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00016212337","spectrum_index":839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.093,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00016212338","spectrum_index":840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_dimethylamine","exact_mass":285.23,"inchikey":"AURNCULKHKPSDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.238,"smiles":"CN(C)C(=O)CCCCCCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00016212339","spectrum_index":841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_p-anisidine","exact_mass":363.24,"inchikey":"QQUWRSSVTYOEAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.248,"smiles":"COc1ccc(NC(=O)CCCCCCCCCCCCC(=O)O)cc1","spectrum_id":"CCMSLIB00016212340","spectrum_index":842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_indoline","exact_mass":359.25,"inchikey":"YNVYQUPWYHSTDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.258,"smiles":"O=C(O)CCCCCCCCCCCCC(=O)N1CCc2ccccc21","spectrum_id":"CCMSLIB00016212341","spectrum_index":843},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_indoline","exact_mass":359.25,"inchikey":"YNVYQUPWYHSTDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.24,"smiles":"O=C(O)CCCCCCCCCCCCC(=O)N1CCc2ccccc21","spectrum_id":"CCMSLIB00016212342","spectrum_index":844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_isoamylamine","exact_mass":327.277,"inchikey":"NRALUQMUGVCVHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.285,"smiles":"CC(C)CCNC(=O)CCCCCCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00016212343","spectrum_index":845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_4-methoxybenzylamine","exact_mass":377.257,"inchikey":"WIGAPIAOEUHNIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.265,"smiles":"COc1ccc(CNC(=O)CCCCCCCCCCCCC(=O)O)cc1","spectrum_id":"CCMSLIB00016212344","spectrum_index":846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_2,4,6-trimethylaniline","exact_mass":375.278,"inchikey":"GJCBYEVCVBJZKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.285,"smiles":"Cc1cc(C)c(NC(=O)CCCCCCCCCCCCC(=O)O)c(C)c1","spectrum_id":"CCMSLIB00016212345","spectrum_index":847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_2-aminophenol","exact_mass":349.223,"inchikey":"BJJPDFRTVVSVOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.231,"smiles":"O=C(O)CCCCCCCCCCCCC(=O)Nc1ccccc1O","spectrum_id":"CCMSLIB00016212346","spectrum_index":848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic acid_3,4-dimethoxybenzyl amine","exact_mass":407.267,"inchikey":"VIPPZFUPHWBUDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.275,"smiles":"COc1ccc(CNC(=O)CCCCCCCCCCCCC(=O)O)cc1OC","spectrum_id":"CCMSLIB00016212347","spectrum_index":849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-amino-6-bromopyridine","exact_mass":171.963,"inchikey":"BKLJUYPLUWUEOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.971,"smiles":"BrC1=CC=CC(N)=N1","spectrum_id":"CCMSLIB00016212348","spectrum_index":850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_9-aminoacridine","exact_mass":323.106,"inchikey":"COYDCHRAEIFJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.114,"smiles":"N#Cc1ccc(C(=O)Nc2c3ccccc3nc3ccccc23)cc1","spectrum_id":"CCMSLIB00016212349","spectrum_index":851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_4-bromoaniline","exact_mass":299.99,"inchikey":"MAUUVEMBTRYNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.998,"smiles":"N#Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1","spectrum_id":"CCMSLIB00016212350","spectrum_index":852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":318.099,"inchikey":"FKAGATZRNCOHJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.106,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C#N)cc1","spectrum_id":"CCMSLIB00016212351","spectrum_index":853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":189.079,"inchikey":"YMSMEZAYZIYFGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.087,"smiles":"FC(C1=CC=C(C=C1)CNC)(F)F","spectrum_id":"CCMSLIB00016212352","spectrum_index":854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_morpholine","exact_mass":216.089,"inchikey":"YAKOUCKNNNLXIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.097,"smiles":"N#Cc1ccc(C(=O)N2CCOCC2)cc1","spectrum_id":"CCMSLIB00016212353","spectrum_index":855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_dimethylamine","exact_mass":174.08,"inchikey":"CPSNYKXHMCDALW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":175.087,"smiles":"CN(C)C(=O)c1ccc(C#N)cc1","spectrum_id":"CCMSLIB00016212354","spectrum_index":856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_serotonin","exact_mass":305.116,"inchikey":"VLFGLGHGSDDFHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.124,"smiles":"N#Cc1ccc(C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1","spectrum_id":"CCMSLIB00016212355","spectrum_index":857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_3-methoxytyramine","exact_mass":296.116,"inchikey":"ROJIJJPRWVEPLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.124,"smiles":"COc1cc(CCNC(=O)c2ccc(C#N)cc2)ccc1O","spectrum_id":"CCMSLIB00016212356","spectrum_index":858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_benzyl amine","exact_mass":236.095,"inchikey":"ZXWNNGBHVOGRKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":237.103,"smiles":"N#Cc1ccc(C(=O)NCc2ccccc2)cc1","spectrum_id":"CCMSLIB00016212357","spectrum_index":859},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_p-anisidine","exact_mass":252.09,"inchikey":"QAIFQVQLECLFTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.08,"smiles":"COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1","spectrum_id":"CCMSLIB00016212358","spectrum_index":860},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_aniline","exact_mass":222.08,"inchikey":"PMOXWVIRAXTQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.069,"smiles":"N#Cc1ccc(C(=O)Nc2ccccc2)cc1","spectrum_id":"CCMSLIB00016212359","spectrum_index":861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_aniline","exact_mass":222.08,"inchikey":"PMOXWVIRAXTQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.087,"smiles":"N#Cc1ccc(C(=O)Nc2ccccc2)cc1","spectrum_id":"CCMSLIB00016212360","spectrum_index":862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_indoline","exact_mass":248.095,"inchikey":"TUMSZUGPIUJHFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":249.103,"smiles":"N#Cc1ccc(C(=O)N2CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016212361","spectrum_index":863},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic acid_4-isopropylaniline","exact_mass":264.126,"inchikey":"FLPKWUVKCHIHBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.116,"smiles":"CC(C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1","spectrum_id":"CCMSLIB00016212362","spectrum_index":864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_2,3-diaminopyridine","exact_mass":219.047,"inchikey":"AIHXUUNMHZJXTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.055,"smiles":"Nc1ncccc1NC(=O)c1cccs1","spectrum_id":"CCMSLIB00016212363","spectrum_index":865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.105,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.113,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00016212364","spectrum_index":866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_4-fluoroaniline","exact_mass":221.032,"inchikey":"GCPZKOCHNSMRNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.039,"smiles":"O=C(Nc1ccc(F)cc1)c1cccs1","spectrum_id":"CCMSLIB00016212365","spectrum_index":867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_3-chloroaniline","exact_mass":237.002,"inchikey":"FHTIWIPMVNMNHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":238.009,"smiles":"O=C(Nc1cccc(Cl)c1)c1cccs1","spectrum_id":"CCMSLIB00016212366","spectrum_index":868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_4-trifluoromethylbenzylamine","exact_mass":285.044,"inchikey":"IDAXSKJCUONZSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.052,"smiles":"O=C(NCc1ccc(C(F)(F)F)cc1)c1cccs1","spectrum_id":"CCMSLIB00016212367","spectrum_index":869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_4-isopropylaniline","exact_mass":245.088,"inchikey":"NXJQEPMJEQMLPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.095,"smiles":"CC(C)c1ccc(NC(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00016212368","spectrum_index":870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_3,5-bistrifluoromethyl benzylamine","exact_mass":353.031,"inchikey":"ADKVLHFCSDOKHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.039,"smiles":"O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1","spectrum_id":"CCMSLIB00016212369","spectrum_index":871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_4-aminopyridine","exact_mass":204.036,"inchikey":"RKADCAQUGVEIJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":205.044,"smiles":"O=C(Nc1ccncc1)c1cccs1","spectrum_id":"CCMSLIB00016212370","spectrum_index":872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_4-amino-3-methylpyridine","exact_mass":218.052,"inchikey":"FSOZFNZCNXKUIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.059,"smiles":"Cc1cnccc1NC(=O)c1cccs1","spectrum_id":"CCMSLIB00016212371","spectrum_index":873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_2-amino-3-hydroxypyridine","exact_mass":220.03,"inchikey":"KTJFTHWLBRWHDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.038,"smiles":"O=C(Nc1ncccc1O)c1cccs1","spectrum_id":"CCMSLIB00016212372","spectrum_index":874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.093,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00016212373","spectrum_index":875},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_cytosine","exact_mass":221.026,"inchikey":"TXIHZFJVWDHIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":244.016,"smiles":"O=C(Nc1cc[nH]c(=O)n1)c1cccs1","spectrum_id":"CCMSLIB00016212374","spectrum_index":876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_9-aminoacridine","exact_mass":304.068,"inchikey":"XOHPQSZONLHYDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.076,"smiles":"O=C(Nc1c2ccccc2nc2ccccc12)c1cccs1","spectrum_id":"CCMSLIB00016212375","spectrum_index":877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_2-aminophenol","exact_mass":219.035,"inchikey":"XEEJLVCDQOBGQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.043,"smiles":"O=C(Nc1ccccc1O)c1cccs1","spectrum_id":"CCMSLIB00016212376","spectrum_index":878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":299.06,"inchikey":"ATJNLIIHJUMXAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.068,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccs1","spectrum_id":"CCMSLIB00016212378","spectrum_index":879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":189.079,"inchikey":"YMSMEZAYZIYFGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.087,"smiles":"FC(C1=CC=C(C=C1)CNC)(F)F","spectrum_id":"CCMSLIB00016212379","spectrum_index":880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_piperazine","exact_mass":296.153,"inchikey":"HHNSMEBGBBOGSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.16,"smiles":"COc1ccccc1-c1ccc(C(=O)N2CCNCC2)cc1","spectrum_id":"CCMSLIB00016212380","spectrum_index":881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_adenine","exact_mass":345.123,"inchikey":"MOHYPSLDSRZLNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.131,"smiles":"COc1ccccc1-c1ccc(C(=O)Nc2ncnc3nc[nH]c23)cc1","spectrum_id":"CCMSLIB00016212381","spectrum_index":882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.084,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00016212382","spectrum_index":883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.105,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.112,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00016212383","spectrum_index":884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_benzamide","exact_mass":331.124,"inchikey":"JDOYVFONRQDHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.132,"smiles":"COc1ccccc1-c1ccc(C(=O)NC(=O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212384","spectrum_index":885},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_benzamide","exact_mass":331.124,"inchikey":"JDOYVFONRQDHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.114,"smiles":"COc1ccccc1-c1ccc(C(=O)NC(=O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212385","spectrum_index":886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.138,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.145,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00016212386","spectrum_index":887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_dimethylamine","exact_mass":255.126,"inchikey":"CKAXQXGDOZTYER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.134,"smiles":"COc1ccccc1-c1ccc(C(=O)N(C)C)cc1","spectrum_id":"CCMSLIB00016212387","spectrum_index":888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_2-pyrrolidone","exact_mass":295.118,"inchikey":"MRVXJUYGUUHBJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.126,"smiles":"COc1ccccc1-c1ccc(C(=O)N2CCCC2=O)cc1","spectrum_id":"CCMSLIB00016212388","spectrum_index":889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_9-aminoacridine","exact_mass":404.153,"inchikey":"XEXOPMAEQYRVPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.161,"smiles":"COc1ccccc1-c1ccc(C(=O)Nc2c3ccccc3nc3ccccc23)cc1","spectrum_id":"CCMSLIB00016212389","spectrum_index":890},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_2-aminophenol","exact_mass":319.121,"inchikey":"OTHFOJNGEQTPIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.111,"smiles":"COc1ccccc1-c1ccc(C(=O)Nc2ccccc2O)cc1","spectrum_id":"CCMSLIB00016212390","spectrum_index":891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_2-aminophenol","exact_mass":319.121,"inchikey":"OTHFOJNGEQTPIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.129,"smiles":"COc1ccccc1-c1ccc(C(=O)Nc2ccccc2O)cc1","spectrum_id":"CCMSLIB00016212391","spectrum_index":892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_4-amino phenol","exact_mass":319.121,"inchikey":"HWNMRHBVBIIOMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.129,"smiles":"COc1ccccc1-c1ccc(C(=O)Nc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016212392","spectrum_index":893},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_3-methoxytyramine","exact_mass":377.162,"inchikey":"PVIJBSZLHDJIDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.152,"smiles":"COc1cc(CCNC(=O)c2ccc(-c3ccccc3OC)cc2)ccc1O","spectrum_id":"CCMSLIB00016212393","spectrum_index":894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_isoamylamine","exact_mass":297.173,"inchikey":"OWRGVLGGFQNMKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.181,"smiles":"COc1ccccc1-c1ccc(C(=O)NCCC(C)C)cc1","spectrum_id":"CCMSLIB00016212394","spectrum_index":895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_3-methoxytyramine","exact_mass":377.163,"inchikey":"PVIJBSZLHDJIDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.171,"smiles":"COc1cc(CCNC(=O)c2ccc(-c3ccccc3OC)cc2)ccc1O","spectrum_id":"CCMSLIB00016212395","spectrum_index":896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_2,4,6-trimethylaniline","exact_mass":345.173,"inchikey":"SRFZTHOZIDTHKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.181,"smiles":"COc1ccccc1-c1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1","spectrum_id":"CCMSLIB00016212396","spectrum_index":897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl) benzoic acid_3,5-bistrifluoromethyl benzylamine","exact_mass":453.116,"inchikey":"TZEZHNDBZBLWJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.124,"smiles":"COc1ccccc1-c1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016212397","spectrum_index":898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_4-aminopyridine","exact_mass":218.052,"inchikey":"BZWHLQBTEBUUMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.059,"smiles":"Cc1ccc(C(=O)Nc2ccncc2)s1","spectrum_id":"CCMSLIB00016212398","spectrum_index":899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_cytosine","exact_mass":235.041,"inchikey":"XPAJVDOFTFACSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.049,"smiles":"Cc1ccc(C(=O)Nc2cc[nH]c(=O)n2)s1","spectrum_id":"CCMSLIB00016212399","spectrum_index":900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_3-chloroaniline","exact_mass":251.017,"inchikey":"JILDHXRJMZGOED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.025,"smiles":"Cc1ccc(C(=O)Nc2cccc(Cl)c2)s1","spectrum_id":"CCMSLIB00016212400","spectrum_index":901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_4-trifluoromethylbenzylamine","exact_mass":299.059,"inchikey":"LRXYXBHHZXWSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.067,"smiles":"Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)s1","spectrum_id":"CCMSLIB00016212401","spectrum_index":902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_4-bromoaniline","exact_mass":294.967,"inchikey":"MHXWNMPYARMYLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.974,"smiles":"Cc1ccc(C(=O)Nc2ccc(Br)cc2)s1","spectrum_id":"CCMSLIB00016212402","spectrum_index":903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_3,4-dichloroaniline","exact_mass":284.978,"inchikey":"KPEMXDUFAGCCOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.986,"smiles":"Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)s1","spectrum_id":"CCMSLIB00016212403","spectrum_index":904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_3,5-bistrifluoromethyl benzylamine","exact_mass":367.046,"inchikey":"QRORPJNVGYPBEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.054,"smiles":"Cc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1","spectrum_id":"CCMSLIB00016212404","spectrum_index":905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_2,3-diaminopyridine","exact_mass":233.062,"inchikey":"DUXFGCYAUATDNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.07,"smiles":"Cc1ccc(C(=O)Nc2ncccc2N)s1","spectrum_id":"CCMSLIB00016212405","spectrum_index":906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.084,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00016212406","spectrum_index":907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_4-amino-3-methylpyridine","exact_mass":232.067,"inchikey":"NFCGRAORKOQXOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.075,"smiles":"Cc1ccc(C(=O)Nc2ccncc2C)s1","spectrum_id":"CCMSLIB00016212407","spectrum_index":908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.105,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.113,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00016212408","spectrum_index":909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_2-amino-3-hydroxypyridine","exact_mass":234.047,"inchikey":"VRLHSPWLBLNAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":235.055,"smiles":"Cc1ccc(C(=O)Nc2ncccc2O)s1","spectrum_id":"CCMSLIB00016212409","spectrum_index":910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid","exact_mass":142.009,"inchikey":"VCNGNQLPFHVODE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.016,"smiles":"O=C(C1=CC=C(C)S1)O","spectrum_id":"CCMSLIB00016212410","spectrum_index":911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_dimethylamine","exact_mass":169.056,"inchikey":"RBRPPMKUMKRPET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":170.064,"smiles":"Cc1ccc(C(=O)N(C)C)s1","spectrum_id":"CCMSLIB00016212411","spectrum_index":912},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_3-(methylthio)propylamine","exact_mass":229.06,"inchikey":"UHHMLDRFBVQEDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.049,"smiles":"CSCCCNC(=O)c1ccc(C)s1","spectrum_id":"CCMSLIB00016212412","spectrum_index":913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_3-(methylthio)propylamine","exact_mass":229.059,"inchikey":"UHHMLDRFBVQEDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":230.067,"smiles":"CSCCCNC(=O)c1ccc(C)s1","spectrum_id":"CCMSLIB00016212413","spectrum_index":914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_isoamylamine","exact_mass":211.103,"inchikey":"UTMQOFBCMPRITQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.111,"smiles":"Cc1ccc(C(=O)NCCC(C)C)s1","spectrum_id":"CCMSLIB00016212415","spectrum_index":915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_amantadine","exact_mass":275.134,"inchikey":"WCHKRTASJUCPGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.142,"smiles":"Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)s1","spectrum_id":"CCMSLIB00016212416","spectrum_index":916},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic acid_amantadine","exact_mass":275.134,"inchikey":"WCHKRTASJUCPGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.124,"smiles":"Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)s1","spectrum_id":"CCMSLIB00016212417","spectrum_index":917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":189.079,"inchikey":"YMSMEZAYZIYFGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.087,"smiles":"FC(C1=CC=C(C=C1)CNC)(F)F","spectrum_id":"CCMSLIB00016212418","spectrum_index":918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_adenine","exact_mass":315.112,"inchikey":"AUZTYIATALWKIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.12,"smiles":"O=C(Nc1ncnc2nc[nH]c12)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212420","spectrum_index":919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_pyrazin-2-amine","exact_mass":275.107,"inchikey":"BMWVRBDWTCHVPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.115,"smiles":"O=C(Nc1cnccn1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212421","spectrum_index":920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_3,5-bistrifluoromethyl benzylamine","exact_mass":423.105,"inchikey":"SZTFPPZCBZZVKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.112,"smiles":"O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212422","spectrum_index":921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.093,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00016212423","spectrum_index":922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.105,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.112,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00016212424","spectrum_index":923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_piperazine","exact_mass":266.142,"inchikey":"NLAJSOUSZYQAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.15,"smiles":"O=C(c1ccc(-c2ccccc2)cc1)N1CCNCC1","spectrum_id":"CCMSLIB00016212425","spectrum_index":924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_benzamide","exact_mass":301.114,"inchikey":"SKGAABAHICWYMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.122,"smiles":"O=C(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016212426","spectrum_index":925},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_4-fluoroaniline","exact_mass":291.101,"inchikey":"HYVIQMOTXOGRJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.09,"smiles":"O=C(Nc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212427","spectrum_index":926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_morpholine","exact_mass":267.126,"inchikey":"WFDSANQQYSPKDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.134,"smiles":"O=C(c1ccc(-c2ccccc2)cc1)N1CCOCC1","spectrum_id":"CCMSLIB00016212428","spectrum_index":927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_9-aminoacridine","exact_mass":374.142,"inchikey":"UXKAROPALYYKIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.15,"smiles":"O=C(Nc1c2ccccc2nc2ccccc12)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212429","spectrum_index":928},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_serotonin","exact_mass":356.153,"inchikey":"HKLLCLVRDMPTPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.143,"smiles":"O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212430","spectrum_index":929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_serotonin","exact_mass":356.153,"inchikey":"HKLLCLVRDMPTPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.161,"smiles":"O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212431","spectrum_index":930},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_2-aminophenol","exact_mass":289.111,"inchikey":"UZBSAROEYHALPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.101,"smiles":"O=C(Nc1ccccc1O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212432","spectrum_index":931},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_4-amino phenol","exact_mass":289.11,"inchikey":"MGFCTXVFXADUCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.1,"smiles":"O=C(Nc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212433","spectrum_index":932},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_3-methoxytyramine","exact_mass":347.152,"inchikey":"LBXYSMPXYBYJAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.142,"smiles":"COc1cc(CCNC(=O)c2ccc(-c3ccccc3)cc2)ccc1O","spectrum_id":"CCMSLIB00016212434","spectrum_index":933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_3-methoxytyramine","exact_mass":347.152,"inchikey":"LBXYSMPXYBYJAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.16,"smiles":"COc1cc(CCNC(=O)c2ccc(-c3ccccc3)cc2)ccc1O","spectrum_id":"CCMSLIB00016212435","spectrum_index":934},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_3,4-dimethoxybenzyl amine","exact_mass":347.152,"inchikey":"ZJVKYNGLIPEWKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.142,"smiles":"COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1OC","spectrum_id":"CCMSLIB00016212437","spectrum_index":935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_4-amino phenol","exact_mass":289.111,"inchikey":"MGFCTXVFXADUCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.119,"smiles":"O=C(Nc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212438","spectrum_index":936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_4-methoxybenzylamine","exact_mass":317.142,"inchikey":"WEAABOAXWGOJPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.15,"smiles":"COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016212439","spectrum_index":937},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_4-methoxybenzylamine","exact_mass":317.142,"inchikey":"WEAABOAXWGOJPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.132,"smiles":"COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016212440","spectrum_index":938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_isoamylamine","exact_mass":267.163,"inchikey":"UBRIFAAONQMOLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.171,"smiles":"CC(C)CCNC(=O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212441","spectrum_index":939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_3,4-dimethylaniline","exact_mass":301.147,"inchikey":"OIFSUVZFNMNFMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.155,"smiles":"Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1C","spectrum_id":"CCMSLIB00016212442","spectrum_index":940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_3,4-dimethoxybenzyl amine","exact_mass":347.152,"inchikey":"ZJVKYNGLIPEWKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.16,"smiles":"COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1OC","spectrum_id":"CCMSLIB00016212443","spectrum_index":941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_4-fluoroaniline","exact_mass":291.106,"inchikey":"HYVIQMOTXOGRJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.114,"smiles":"O=C(Nc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212444","spectrum_index":942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_indoline","exact_mass":299.132,"inchikey":"DNFLFKQWVXBDQK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.14,"smiles":"O=C(c1ccc(-c2ccccc2)cc1)N1CCc2ccccc21","spectrum_id":"CCMSLIB00016212445","spectrum_index":943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_4-trifluoromethylbenzylamine","exact_mass":355.118,"inchikey":"BBUQZOPBRMNWBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.126,"smiles":"O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212446","spectrum_index":944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":369.135,"inchikey":"OZQSLWAGYPRVAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.142,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212447","spectrum_index":945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":282.054,"inchikey":"QWDUAFAKZYORSA-DBJIROAMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.062,"smiles":"COC(=COC(=O)c1cccs1)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212448","spectrum_index":946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212449","spectrum_index":947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl)-benzoic-acid_L(-)-menthol","exact_mass":366.214,"inchikey":"VDORBEBXAJJSQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.222,"smiles":"COc1ccccc1-c1ccc(C(=O)OC2CC(C)CCC2C(C)C)cc1","spectrum_id":"CCMSLIB00016212450","spectrum_index":948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl)-benzoic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":382.139,"inchikey":"GFAZZMXAUFBTAF-OSMCWTQUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.147,"smiles":"COC(=COC(=O)c1ccc(-c2ccccc2OC)cc1)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212451","spectrum_index":949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212452","spectrum_index":950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl)-benzoic-acid_2-decanol","exact_mass":368.241,"inchikey":"IKKGFTMHOHAWFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.249,"smiles":"CCCCCCCCC(C)OC(=O)c1ccc(-c2ccccc2OC)cc1","spectrum_id":"CCMSLIB00016212453","spectrum_index":951},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl)-benzoic-acid_D(-)-Fructose","exact_mass":390.131,"inchikey":"JVQWOFOGFVWFGB-GUDVDZBRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.129,"smiles":"COc1ccccc1-c1ccc(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)cc1","spectrum_id":"CCMSLIB00016212454","spectrum_index":952},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.152,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212455","spectrum_index":953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212456","spectrum_index":954},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(2-methoxyphenyl)-benzoic-acid_tetraethylene glycol","exact_mass":404.184,"inchikey":"JFNLYUOFTSFKLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.148,"smiles":"COc1ccccc1-c1ccc(C(=O)OCCOCCOCCOCCO)cc1","spectrum_id":"CCMSLIB00016212457","spectrum_index":955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":296.069,"inchikey":"WHNDPDUZOGOZLO-AVUOFDSOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.077,"smiles":"COC(=COC(=O)c1ccc(C)s1)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212458","spectrum_index":956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":276.046,"inchikey":"JACWWAPWTLGCEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.054,"smiles":"CC(=O)c1ccc(OC(=O)c2ccc(C)s2)cc1O","spectrum_id":"CCMSLIB00016212459","spectrum_index":957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212460","spectrum_index":958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":352.129,"inchikey":"MNFRRTZCKZINGN-RHGALQIBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.137,"smiles":"COC(=COC(=O)c1ccc(-c2ccccc2)cc1)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212461","spectrum_index":959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212462","spectrum_index":960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid","exact_mass":198.068,"inchikey":"NNJMFJSKMRYHSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.076,"smiles":"O=C(O)C1=CC=C(C2=CC=CC=C2)C=C1","spectrum_id":"CCMSLIB00016212463","spectrum_index":961},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_tetraethylene glycol","exact_mass":374.173,"inchikey":"INOORQZUMJGCDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.163,"smiles":"O=C(OCCOCCOCCOCCO)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212464","spectrum_index":962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_cinchonine","exact_mass":474.231,"inchikey":"VGDHIHGCXOFJNZ-NYWADZKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.239,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(-c2ccccc2)cc1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016212465","spectrum_index":963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_kojic acid","exact_mass":322.084,"inchikey":"KHQZDPOECFTBNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.092,"smiles":"O=C(Oc1coc(CO)cc1=O)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212466","spectrum_index":964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-cinnamic-acid_cinchonine","exact_mass":424.215,"inchikey":"YYSHDILSTXGBCT-YXFOYPEUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.223,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/c1ccccc1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016212467","spectrum_index":965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.182,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212468","spectrum_index":966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein","exact_mass":376.058,"inchikey":"BZTDTCNHAFUJOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.066,"smiles":"O=C1OC2(C3=C(OC4=C2C=CC(O)=C4)C=C(O)C=C3)C5=C1C=CC(C(O)=O)=C5","spectrum_id":"CCMSLIB00016212469","spectrum_index":967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_2,3-butanediol","exact_mass":448.116,"inchikey":"BOKJWHBNIRHDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.124,"smiles":"CC(O)C(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212470","spectrum_index":968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_syringaldehyde","exact_mass":540.105,"inchikey":"NGENYCUHGSEVHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.113,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212471","spectrum_index":969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_dehydroepiandrosterone","exact_mass":646.255,"inchikey":"VMSHQDINNIQZGR-UCMHTSCFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":647.263,"smiles":"C[C@]12CC[C@H](OC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12","spectrum_id":"CCMSLIB00016212472","spectrum_index":970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_farnesol","exact_mass":580.246,"inchikey":"UVXLTAUPGCTRIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.254,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212473","spectrum_index":971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212474","spectrum_index":972},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.159,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212475","spectrum_index":973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_benzyl alcohol","exact_mass":466.106,"inchikey":"POJMGRWIOPIGBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.114,"smiles":"O=C(OCc1ccccc1)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212476","spectrum_index":974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_(S)-(+)-2-hexanol","exact_mass":460.152,"inchikey":"MCPGKKMGMRTXKH-HNNXBMFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.16,"smiles":"CCCC[C@H](C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212477","spectrum_index":975},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_2-ethylphenol","exact_mass":480.121,"inchikey":"LQBHGLZDYMXTIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.111,"smiles":"CCc1ccccc1OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212478","spectrum_index":976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_2-ethylphenol","exact_mass":480.121,"inchikey":"LQBHGLZDYMXTIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.129,"smiles":"CCc1ccccc1OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212479","spectrum_index":977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_3-methyl-2-butanol","exact_mass":446.138,"inchikey":"KKNNBERFANHGEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.146,"smiles":"CC(C)C(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212480","spectrum_index":978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_2-methyl-3-pentanol","exact_mass":460.152,"inchikey":"ZVJROMIBKSQOLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.16,"smiles":"CCC(OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C","spectrum_id":"CCMSLIB00016212481","spectrum_index":979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_dl-2-octanol","exact_mass":488.184,"inchikey":"MKVMMXDXRAYFAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.192,"smiles":"CCCCCCC(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212482","spectrum_index":980},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-carboxyfluorescein_dl-2-octanol","exact_mass":488.184,"inchikey":"MKVMMXDXRAYFAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.174,"smiles":"CCCCCCC(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21","spectrum_id":"CCMSLIB00016212483","spectrum_index":981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-nitro-cinnamic-acid_2-amino-2-methyl-1-propanol","exact_mass":264.111,"inchikey":"QGOXEFBFXJMPTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.119,"smiles":"CC(C)(N)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016212484","spectrum_index":982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-nitro-cinnamic-acid_2-ethylphenol","exact_mass":297.1,"inchikey":"FWFZVKQTMZWVFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.108,"smiles":"CCc1ccccc1OC(=O)C=Cc1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016212485","spectrum_index":983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212486","spectrum_index":984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxycinnamic-acid_2-amino-2-methyl-1-propanol","exact_mass":249.137,"inchikey":"FTYNNKNVOQUWIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":250.145,"smiles":"COc1ccc(C=CC(=O)OCC(C)(C)N)cc1","spectrum_id":"CCMSLIB00016212487","spectrum_index":985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxycinnamic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":332.124,"inchikey":"MHTCTROSVKGYPH-NDOPGYDPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.132,"smiles":"COC(=COC(=O)C=Cc1ccc(OC)cc1)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212488","spectrum_index":986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212489","spectrum_index":987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxycinnamic-acid_bisphenol A","exact_mass":388.168,"inchikey":"VYRHTCAICZNIQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.176,"smiles":"COc1ccc(C=CC(=O)Oc2ccc(C(C)(C)c3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016212490","spectrum_index":988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxycinnamic-acid_estrone","exact_mass":430.215,"inchikey":"IJHPWEQELFXCKR-BCCVMWATSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.223,"smiles":"COc1ccc(C=CC(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1","spectrum_id":"CCMSLIB00016212491","spectrum_index":989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methyl-2-thiophenecarboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":296.069,"inchikey":"MFLUNXLIEQYJNJ-VBOCYWCXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.077,"smiles":"COC(=COC(=O)c1cc(C)cs1)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212492","spectrum_index":990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methyl-2-thiophenecarboxylic-acid_cinchonine","exact_mass":418.171,"inchikey":"IKONTBDVHSYDPA-OVFSYLBISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.179,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cc(C)cs1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016212493","spectrum_index":991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methyl-2-thiophenecarboxylic-acid_catechol","exact_mass":234.035,"inchikey":"LZDFIZIMABLEQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":235.043,"smiles":"Cc1csc(C(=O)Oc2ccccc2O)c1","spectrum_id":"CCMSLIB00016212494","spectrum_index":992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212495","spectrum_index":993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212496","spectrum_index":994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crotonic-acid_cinchonine","exact_mass":362.2,"inchikey":"AJNQYQAETVSUMT-FMVLNQIWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.207,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016212497","spectrum_index":995},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crotonic-acid_tetraethylene glycol","exact_mass":262.142,"inchikey":"TVIRGBMWJZUCNW-NSCUHMNNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.106,"smiles":"C/C=C/C(=O)OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00016212498","spectrum_index":996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.182,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212499","spectrum_index":997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluorocinnamic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":320.103,"inchikey":"YAHAGRAHSOULGK-FHBOFDPJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.111,"smiles":"COC(=COC(=O)C=Cc1ccccc1F)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212500","spectrum_index":998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-fluorocinnamic-acid_cinchonine","exact_mass":442.205,"inchikey":"VYHAYQPKBWGANB-WGEHHHFFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.212,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=Cc1ccccc1F)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016212501","spectrum_index":999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,3-dimethylacrylic-acid_cinchonine","exact_mass":376.216,"inchikey":"KYDZMDFKQKYDJM-OVFSYLBISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.223,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016212502","spectrum_index":1000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,3-dimethylacrylic-acid_farnesol","exact_mass":304.241,"inchikey":"CDOPBFGHROCSTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.248,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C=C(C)C","spectrum_id":"CCMSLIB00016212503","spectrum_index":1001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-methylcyclopropane-1-carboxylic-acid_kojic acid","exact_mass":224.068,"inchikey":"YWVPHEJUSKYSTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":225.076,"smiles":"CC1(C(=O)Oc2coc(CO)cc2=O)CC1","spectrum_id":"CCMSLIB00016212504","spectrum_index":1002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-methylcyclopropane-1-carboxylic-acid_cinchonine","exact_mass":376.215,"inchikey":"HBRVZERRNRLMTD-FHQLIMNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.223,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C1(C)CC1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016212505","spectrum_index":1003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212506","spectrum_index":1004},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.152,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212507","spectrum_index":1005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212508","spectrum_index":1006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alpha-cyano-4-hydroxycinnamic-acid_1-hepatanol","exact_mass":287.148,"inchikey":"CSXWYOBHWYNAIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.156,"smiles":"CCCCCCCOC(=O)C(C#N)=Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016212509","spectrum_index":1007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.182,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212510","spectrum_index":1008},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alpha-cyano-4-hydroxycinnamic-acid_estrone","exact_mass":441.19,"inchikey":"CSEFGZXZNXSPAX-BCCVMWATSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.187,"smiles":"C[C@]12CC[C@@H]3c4ccc(OC(=O)C(C#N)=Cc5ccc(O)cc5)cc4CC[C@H]3[C@@H]1CCC2=O","spectrum_id":"CCMSLIB00016212511","spectrum_index":1009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_2-ethylphenol","exact_mass":202.099,"inchikey":"FQEIHIJHWGZCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":203.107,"smiles":"C#CCCC(=O)Oc1ccccc1CC","spectrum_id":"CCMSLIB00016212512","spectrum_index":1010},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_tetraethylene glycol","exact_mass":274.142,"inchikey":"NRKYAZPUWBTAFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.132,"smiles":"C#CCCC(=O)OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00016212513","spectrum_index":1011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_kojic acid","exact_mass":222.053,"inchikey":"FMSVNZFEOAHMQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.061,"smiles":"C#CCCC(=O)OCc1cc(=O)c(O)co1","spectrum_id":"CCMSLIB00016212514","spectrum_index":1012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentynoic-acid_methyl 4-hydroxyphenylacetate","exact_mass":246.089,"inchikey":"MPBWGCAPQAGSLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":247.097,"smiles":"C#CCCC(=O)Oc1ccc(CC(=O)OC)cc1","spectrum_id":"CCMSLIB00016212515","spectrum_index":1013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212516","spectrum_index":1014},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.159,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212517","spectrum_index":1015},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.152,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212518","spectrum_index":1016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-(trifluoroacetyl)benzoic-acid_3-methyl-2-buten-1-ol","exact_mass":286.084,"inchikey":"POQNAGLBTRSPLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.092,"smiles":"CC(C)=CCOC(=O)c1ccc(C(=O)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016212519","spectrum_index":1017},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.16,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212520","spectrum_index":1018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212521","spectrum_index":1019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzo[b] thiophene-2-carboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":332.069,"inchikey":"AHIWMZFLNFXCRX-NSDZPOBNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.077,"smiles":"COC(=COC(=O)c1cc2ccccc2s1)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212522","spectrum_index":1020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212523","spectrum_index":1021},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.152,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212524","spectrum_index":1022},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-cyanopropanic-acid_tetraethylene glycol","exact_mass":275.137,"inchikey":"UVSMBHJTKOFMRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.127,"smiles":"N#CCCC(=O)OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00016212526","spectrum_index":1023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_2-amino-2-methyl-1-propanol","exact_mass":239.098,"inchikey":"VGKXQYWOFWTSRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.106,"smiles":"CC(C)(N)COC(=O)c1cc2c(s1)CCC2","spectrum_id":"CCMSLIB00016212527","spectrum_index":1024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":322.085,"inchikey":"FGDPERVHQXUFDC-NKDOOUOMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.093,"smiles":"COC(=COC(=O)c1cc2c(s1)CCC2)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212528","spectrum_index":1025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212529","spectrum_index":1026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_2,4-decadien-1-ol","exact_mass":304.15,"inchikey":"XSPZRYRJYPIUQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.158,"smiles":"CCCCCC=CC=CCOC(=O)c1cc2c(s1)CCC2","spectrum_id":"CCMSLIB00016212530","spectrum_index":1027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212531","spectrum_index":1028},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_1,2,6-trihydroxyhexane","exact_mass":284.108,"inchikey":"YZHCPIRLAPZAPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.098,"smiles":"O=C(OC(CO)CCCCO)c1cc2c(s1)CCC2","spectrum_id":"CCMSLIB00016212532","spectrum_index":1029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_cinchonine","exact_mass":444.188,"inchikey":"GSNOHJWVPVFHLQ-IRJVVCLUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.196,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cc2c(s1)CCC2)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016212533","spectrum_index":1030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propiolic-acid_dehydroepiandrosterone","exact_mass":340.21,"inchikey":"WYHSRQDFWFYVCU-CSOYKPOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.218,"smiles":"C#CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1","spectrum_id":"CCMSLIB00016212534","spectrum_index":1031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212535","spectrum_index":1032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212536","spectrum_index":1033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-pentenoic-acid_cinchonine","exact_mass":376.215,"inchikey":"WEDJSCDURIWLRH-OVFSYLBISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.223,"smiles":"C=CCCC(=O)O[C@@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C","spectrum_id":"CCMSLIB00016212537","spectrum_index":1034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylthiophene-2-carboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":358.085,"inchikey":"MLLGKBDVECYXNX-AQUQGUPQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.093,"smiles":"COC(=COC(=O)c1cc(-c2ccccc2)cs1)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00016212538","spectrum_index":1035},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.16,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212539","spectrum_index":1036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid","exact_mass":307.993,"inchikey":"GSASOFRDSIKDSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.0,"smiles":"O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(O)=O)C=C1","spectrum_id":"CCMSLIB00016212540","spectrum_index":1037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_1,3-propanediol","exact_mass":366.034,"inchikey":"MQKUMOWZLMLKFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.042,"smiles":"O=C(O)c1ccc(SSc2ccc(C(=O)OCCCO)cn2)nc1","spectrum_id":"CCMSLIB00016212541","spectrum_index":1038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_1,2-butanediol","exact_mass":380.05,"inchikey":"ZPZWOWOPKBXVBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.058,"smiles":"CCC(O)COC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016212542","spectrum_index":1039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_hydroquinone","exact_mass":400.019,"inchikey":"UFDPOZLNLGTTHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.027,"smiles":"O=C(O)c1ccc(SSc2ccc(C(=O)Oc3ccc(O)cc3)cn2)nc1","spectrum_id":"CCMSLIB00016212543","spectrum_index":1040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212544","spectrum_index":1041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_2-amino-2-methyl-1-propanol","exact_mass":379.067,"inchikey":"KPGCPBZKJCYYOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.074,"smiles":"CC(C)(N)COC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016212545","spectrum_index":1042},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_tetraethylene glycol","exact_mass":484.098,"inchikey":"SMSOBINPMHDGMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.087,"smiles":"O=C(O)c1ccc(SSc2ccc(C(=O)OCCOCCOCCOCCO)cn2)nc1","spectrum_id":"CCMSLIB00016212546","spectrum_index":1043},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.151,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212547","spectrum_index":1044},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.159,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212548","spectrum_index":1045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212549","spectrum_index":1046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_syringaldehyde","exact_mass":472.041,"inchikey":"STJIZGKMHXADCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.048,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016212550","spectrum_index":1047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_p-cresol","exact_mass":398.04,"inchikey":"WSOKJHJUHAWSJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.048,"smiles":"Cc1ccc(OC(=O)c2ccc(SSc3ccc(C(=O)O)cn3)nc2)cc1","spectrum_id":"CCMSLIB00016212551","spectrum_index":1048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_2-methyl-2-propanol","exact_mass":364.055,"inchikey":"WFKRINGKXBWUGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.063,"smiles":"CC(C)(C)OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016212552","spectrum_index":1049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_2-ethylphenol","exact_mass":412.055,"inchikey":"LKCAHGHBXINFIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.063,"smiles":"CCc1ccccc1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1","spectrum_id":"CCMSLIB00016212553","spectrum_index":1050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol","exact_mass":392.087,"inchikey":"OCVDELITVVDTID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.095,"smiles":"CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C","spectrum_id":"CCMSLIB00016212554","spectrum_index":1051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-dithiodinicatinic-acid_L(-)-menthol","exact_mass":446.134,"inchikey":"SGNGKBURMVCAJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.142,"smiles":"CC1CCC(C(C)C)C(OC(=O)c2ccc(SSc3ccc(C(=O)O)cn3)nc2)C1","spectrum_id":"CCMSLIB00016212555","spectrum_index":1052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-aminosalicylic-acid_behenyl alcohol","exact_mass":461.387,"inchikey":"YEWJNVLVVSBIQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.395,"smiles":"CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(N)ccc1O","spectrum_id":"CCMSLIB00016212556","spectrum_index":1053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212557","spectrum_index":1054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.182,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00016212558","spectrum_index":1055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-phenylpropionic-acid_hydroquinone","exact_mass":242.095,"inchikey":"ONUUUNFAOSRJCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.102,"smiles":"O=C(CCc1ccccc1)Oc1ccc(O)cc1","spectrum_id":"CCMSLIB00016212560","spectrum_index":1056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-phenylpropionic-acid_cinchonine","exact_mass":426.231,"inchikey":"ZRGHDRJFKKHNKE-FHDYXXQDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.239,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCc1ccccc1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016212561","spectrum_index":1057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00016212562","spectrum_index":1058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_2,3-pinanediol","exact_mass":304.178,"inchikey":"LRDLQHBDVMWLBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.186,"smiles":"CC1(C)C2CC(O)C(C)(OC(=O)c3ccc(N)c(N)c3)C1C2","spectrum_id":"CCMSLIB00016212563","spectrum_index":1059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_L-menthol","exact_mass":290.199,"inchikey":"JJUDVLWJSKHBEK-PVXIVEMSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.207,"smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N)c(N)c1","spectrum_id":"CCMSLIB00016212564","spectrum_index":1060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_3-butyn-2-ol","exact_mass":204.09,"inchikey":"QUKJBOIZKPSCCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":205.098,"smiles":"C#CC(C)OC(=O)c1ccc(N)c(N)c1","spectrum_id":"CCMSLIB00016212565","spectrum_index":1061},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-hydroxycoumarine","exact_mass":162.031,"inchikey":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":185.021,"smiles":"Oc1ccc2C=CC(=O)Oc2c1","spectrum_id":"CCMSLIB00016212566","spectrum_index":1062},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_2,5-dimethyl-2,5-hexanediol","exact_mass":280.179,"inchikey":"NKHROVMEWXCQOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.176,"smiles":"CC(C)(O)CCC(C)(C)OC(=O)c1ccc(N)c(N)c1","spectrum_id":"CCMSLIB00016212567","spectrum_index":1063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_2,5-dimethyl-2,5-hexanediol","exact_mass":280.179,"inchikey":"NKHROVMEWXCQOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.187,"smiles":"CC(C)(O)CCC(C)(C)OC(=O)c1ccc(N)c(N)c1","spectrum_id":"CCMSLIB00016212568","spectrum_index":1064},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_1,9-nonanediol","exact_mass":294.194,"inchikey":"JNQRJFDEBLQFQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.192,"smiles":"Nc1ccc(C(=O)OCCCCCCCCCO)cc1N","spectrum_id":"CCMSLIB00016212569","spectrum_index":1065},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_7-hydroxycoumarine","exact_mass":296.08,"inchikey":"IXQVGHOCAAXSKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.07,"smiles":"Nc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1N","spectrum_id":"CCMSLIB00016212570","spectrum_index":1066},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_1,10-decandiol","exact_mass":308.21,"inchikey":"STNKUNIHIQAUHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.207,"smiles":"Nc1ccc(C(=O)OCCCCCCCCCCO)cc1N","spectrum_id":"CCMSLIB00016212571","spectrum_index":1067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_1,10-decandiol","exact_mass":308.21,"inchikey":"STNKUNIHIQAUHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.218,"smiles":"Nc1ccc(C(=O)OCCCCCCCCCCO)cc1N","spectrum_id":"CCMSLIB00016212572","spectrum_index":1068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-diaminobenzoic-acid_2-iodophenol","exact_mass":353.986,"inchikey":"DDUTUTDDUKCNDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.994,"smiles":"Nc1ccc(C(=O)Oc2ccccc2I)cc1N","spectrum_id":"CCMSLIB00016212573","spectrum_index":1069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-iodovanillin","exact_mass":277.944,"inchikey":"FBBCSYADXYILEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.952,"smiles":"COc1cc(C=O)cc(I)c1O","spectrum_id":"CCMSLIB00016212574","spectrum_index":1070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1-piperazino)phenol","exact_mass":178.111,"inchikey":"AYGYICRITMSJOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":179.119,"smiles":"Oc1cccc(c1)N2CCNCC2","spectrum_id":"CCMSLIB00016212575","spectrum_index":1071},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-hydroxycoumarine","exact_mass":162.032,"inchikey":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":185.022,"smiles":"Oc1ccc2C=CC(=O)Oc2c1","spectrum_id":"CCMSLIB00016212576","spectrum_index":1072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-iodovanillin","exact_mass":277.944,"inchikey":"FBBCSYADXYILEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.952,"smiles":"COc1cc(C=O)cc(I)c1O","spectrum_id":"CCMSLIB00016212577","spectrum_index":1073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic-acid_5-ethyl-2-pyridineethanol","exact_mass":391.273,"inchikey":"QNNUAMVQIBWCTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.281,"smiles":"CCc1ccc(CCOC(=O)CCCCCCCCCCCCC(=O)O)nc1","spectrum_id":"CCMSLIB00016212578","spectrum_index":1074},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-hydroxycoumarine","exact_mass":162.032,"inchikey":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":185.022,"smiles":"Oc1ccc2C=CC(=O)Oc2c1","spectrum_id":"CCMSLIB00016212579","spectrum_index":1075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-hydroxycoumarine","exact_mass":162.032,"inchikey":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.04,"smiles":"Oc1ccc2C=CC(=O)Oc2c1","spectrum_id":"CCMSLIB00016212580","spectrum_index":1076},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic-acid_ethanolamine","exact_mass":301.226,"inchikey":"XIPMVWHKGNPJHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.223,"smiles":"NCCOC(=O)CCCCCCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00016212581","spectrum_index":1077},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic-acid_(S)-pyrrolodine-2-ylmethanol","exact_mass":341.257,"inchikey":"WMTPFSSLMWIKGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.247,"smiles":"O=C(O)CCCCCCCCCCCCC(=O)OCC1CCCN1","spectrum_id":"CCMSLIB00016212582","spectrum_index":1078},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic-acid_(S)-pyrrolodine-2-ylmethanol","exact_mass":341.257,"inchikey":"WMTPFSSLMWIKGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.254,"smiles":"O=C(O)CCCCCCCCCCCCC(=O)OCC1CCCN1","spectrum_id":"CCMSLIB00016212583","spectrum_index":1079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic-acid_ethanolamine","exact_mass":301.225,"inchikey":"XIPMVWHKGNPJHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.233,"smiles":"NCCOC(=O)CCCCCCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00016212584","spectrum_index":1080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetradecanedioic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol","exact_mass":408.228,"inchikey":"FVZJZBDALGVUSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.236,"smiles":"O=C(O)CCCCCCCCCCCCC(=O)OCCOCCOCCCl","spectrum_id":"CCMSLIB00016212585","spectrum_index":1081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic-acid_5-ethyl-2-pyridineethanol","exact_mass":280.122,"inchikey":"WFBUDHDXDUTPQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.13,"smiles":"CCc1ccc(CCOC(=O)c2ccc(C#N)cc2)nc1","spectrum_id":"CCMSLIB00016212586","spectrum_index":1082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic-acid_ethanolamine","exact_mass":190.074,"inchikey":"RCVJBTQWXIOQHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.082,"smiles":"N#Cc1ccc(C(=O)OCCN)cc1","spectrum_id":"CCMSLIB00016212587","spectrum_index":1083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic-acid_piperidin-4-ol","exact_mass":230.106,"inchikey":"VKUSJMABNAJSNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.114,"smiles":"N#Cc1ccc(C(=O)OC2CCNCC2)cc1","spectrum_id":"CCMSLIB00016212588","spectrum_index":1084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-hydroxycoumarine","exact_mass":162.031,"inchikey":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.039,"smiles":"Oc1ccc2C=CC(=O)Oc2c1","spectrum_id":"CCMSLIB00016212589","spectrum_index":1085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic-acid_(S)-pyrrolodine-2-ylmethanol","exact_mass":230.106,"inchikey":"GOWZBUWKFFIATH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.114,"smiles":"N#Cc1ccc(C(=O)OCC2CCCN2)cc1","spectrum_id":"CCMSLIB00016212590","spectrum_index":1086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-cyanobenzoic-acid","exact_mass":147.032,"inchikey":"ADCUEPOHPCPMCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":148.04,"smiles":"O=C(O)C1=CC=C(C#N)C=C1","spectrum_id":"CCMSLIB00016212591","spectrum_index":1087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic-acid_5-ethyl-2-pyridineethanol","exact_mass":261.082,"inchikey":"NQDXYYHPAUREOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.09,"smiles":"CCc1ccc(CCOC(=O)c2cccs2)nc1","spectrum_id":"CCMSLIB00016212592","spectrum_index":1088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic-acid_2-methylpyrimidin-5-ol","exact_mass":220.031,"inchikey":"YMEJSNGNRIQOSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.039,"smiles":"Cc1ncc(OC(=O)c2cccs2)cn1","spectrum_id":"CCMSLIB00016212593","spectrum_index":1089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic-acid_1,7-heptanediol","exact_mass":242.094,"inchikey":"BBJYCCRBWMGAME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.102,"smiles":"O=C(OCCCCCCCO)c1cccs1","spectrum_id":"CCMSLIB00016212595","spectrum_index":1090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic-acid_(S)-pyrrolodine-2-ylmethanol","exact_mass":211.067,"inchikey":"QFFMEVSEZKGKJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.075,"smiles":"O=C(OCC1CCCN1)c1cccs1","spectrum_id":"CCMSLIB00016212596","spectrum_index":1091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-hydroxycoumarine","exact_mass":162.032,"inchikey":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.04,"smiles":"Oc1ccc2C=CC(=O)Oc2c1","spectrum_id":"CCMSLIB00016212597","spectrum_index":1092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic-acid_2-iodophenol","exact_mass":329.921,"inchikey":"JUKBRKFCMBMLDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.929,"smiles":"O=C(Oc1ccccc1I)c1cccs1","spectrum_id":"CCMSLIB00016212598","spectrum_index":1093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiophene-2-carboxylic-acid_4-iodophenol","exact_mass":329.921,"inchikey":"QSKWIMPUOQZIBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.928,"smiles":"O=C(Oc1ccc(I)cc1)c1cccs1","spectrum_id":"CCMSLIB00016212599","spectrum_index":1094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-iodovanillin","exact_mass":277.944,"inchikey":"FBBCSYADXYILEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.952,"smiles":"COc1cc(C=O)cc(I)c1O","spectrum_id":"CCMSLIB00016212600","spectrum_index":1095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-hydroxycoumarine","exact_mass":162.032,"inchikey":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.04,"smiles":"Oc1ccc2C=CC(=O)Oc2c1","spectrum_id":"CCMSLIB00016212601","spectrum_index":1096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic-acid_3-(1-piperazino)phenol","exact_mass":302.109,"inchikey":"HFEXGVZFFADNPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.117,"smiles":"Cc1ccc(C(=O)Oc2cccc(N3CCNCC3)c2)s1","spectrum_id":"CCMSLIB00016212602","spectrum_index":1097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic-acid_1,10-decandiol","exact_mass":298.16,"inchikey":"KEFLJDVYCWWYSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.168,"smiles":"Cc1ccc(C(=O)OCCCCCCCCCCO)s1","spectrum_id":"CCMSLIB00016212603","spectrum_index":1098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methyl-2-thiophenecarboxylic-acid_(S)-pyrrolodine-2-ylmethanol","exact_mass":225.083,"inchikey":"MLHGCKVPHDCIBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.09,"smiles":"Cc1ccc(C(=O)OCC2CCCN2)s1","spectrum_id":"CCMSLIB00016212604","spectrum_index":1099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_5-ethyl-2-pyridineethanol","exact_mass":331.157,"inchikey":"ZVDFPTIZPAIRHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.165,"smiles":"CCc1ccc(CCOC(=O)c2ccc(-c3ccccc3)cc2)nc1","spectrum_id":"CCMSLIB00016212605","spectrum_index":1100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_3-(1-piperazino)phenol","exact_mass":358.168,"inchikey":"FFOYYXKPUFMRJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.176,"smiles":"O=C(Oc1cccc(N2CCNCC2)c1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212606","spectrum_index":1101},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_piperidin-4-ol","exact_mass":281.142,"inchikey":"ORKAMNJOPVHUDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.131,"smiles":"O=C(OC1CCNCC1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212607","spectrum_index":1102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-phenylbenzoic-acid_piperidin-4-ol","exact_mass":281.142,"inchikey":"ORKAMNJOPVHUDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.149,"smiles":"O=C(OC1CCNCC1)c1ccc(-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016212608","spectrum_index":1103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxycinnamic-acid_piperidin-4-ol","exact_mass":261.136,"inchikey":"FZOAIZDMNDMKTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.144,"smiles":"COc1ccc(C=CC(=O)OC2CCNCC2)cc1","spectrum_id":"CCMSLIB00016212609","spectrum_index":1104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxycinnamic-acid_3-(1-piperazino)phenol","exact_mass":338.163,"inchikey":"JMEMPTUUGRJTOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.17,"smiles":"COc1ccc(C=CC(=O)Oc2cccc(N3CCNCC3)c2)cc1","spectrum_id":"CCMSLIB00016212610","spectrum_index":1105},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxycinnamic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol","exact_mass":328.108,"inchikey":"UONVRMPGYBNMFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.098,"smiles":"COc1ccc(C=CC(=O)OCCOCCOCCCl)cc1","spectrum_id":"CCMSLIB00016212611","spectrum_index":1106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methyl-2-thiophenecarboxylic-acid_3-(1-piperazino)phenol","exact_mass":302.108,"inchikey":"LHKJLXRXWZCFDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.116,"smiles":"Cc1csc(C(=O)Oc2cccc(N3CCNCC3)c2)c1","spectrum_id":"CCMSLIB00016212612","spectrum_index":1107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methyl-2-thiophenecarboxylic-acid_1,10-decandiol","exact_mass":298.16,"inchikey":"IMGMEHGRDLCGEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.168,"smiles":"Cc1csc(C(=O)OCCCCCCCCCCO)c1","spectrum_id":"CCMSLIB00016212613","spectrum_index":1108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methyl-2-thiophenecarboxylic-acid_piperidin-4-ol","exact_mass":225.083,"inchikey":"VBDAORDAYNQJQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.09,"smiles":"Cc1csc(C(=O)OC2CCNCC2)c1","spectrum_id":"CCMSLIB00016212614","spectrum_index":1109},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methyl-2-thiophenecarboxylic-acid_piperidin-4-ol","exact_mass":225.083,"inchikey":"VBDAORDAYNQJQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.072,"smiles":"Cc1csc(C(=O)OC2CCNCC2)c1","spectrum_id":"CCMSLIB00016212615","spectrum_index":1110},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methyl-2-thiophenecarboxylic-acid_(S)-pyrrolodine-2-ylmethanol","exact_mass":225.083,"inchikey":"YKILQHLNBJUTSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.072,"smiles":"Cc1csc(C(=O)OCC2CCCN2)c1","spectrum_id":"CCMSLIB00016212616","spectrum_index":1111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(2-hydroxyphenyl) propionic-acid_5-ethyl-2-pyridineethanol","exact_mass":299.152,"inchikey":"VMBPVMZQMUGDOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.16,"smiles":"CCc1ccc(CCOC(=O)CCc2ccccc2O)nc1","spectrum_id":"CCMSLIB00016212617","spectrum_index":1112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(2-hydroxyphenyl) propionic-acid_ethanolamine","exact_mass":209.106,"inchikey":"ZPIWXGCCNGOKTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":210.113,"smiles":"NCCOC(=O)CCc1ccccc1O","spectrum_id":"CCMSLIB00016212618","spectrum_index":1113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dopamine","exact_mass":153.079,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.087,"smiles":"NCCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00016212619","spectrum_index":1114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":189.079,"inchikey":"YMSMEZAYZIYFGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.087,"smiles":"FC(C1=CC=C(C=C1)CNC)(F)F","spectrum_id":"CCMSLIB00016212620","spectrum_index":1115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00016212621","spectrum_index":1116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"o-Anisidine","exact_mass":123.069,"inchikey":"VMPITZXILSNTON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":124.077,"smiles":"NC1=CC=CC=C1OC","spectrum_id":"CCMSLIB00016212622","spectrum_index":1117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-amino-2-methoxypyridine","exact_mass":124.064,"inchikey":"YXFAOWYMDGUFIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":125.072,"smiles":"COc1ncccc1N","spectrum_id":"CCMSLIB00016212623","spectrum_index":1118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-bromo-4-aminothieno[3,2-C]pyridine","exact_mass":227.935,"inchikey":"NRVPVUKWJYSNTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.943,"smiles":"Nc1nccc2scc(Br)c12","spectrum_id":"CCMSLIB00016212624","spectrum_index":1119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-amino-2-(trifluoromethyl)pyridine","exact_mass":162.041,"inchikey":"IBOZOWZSXZNIHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.049,"smiles":"Nc1ccc(nc1)C(F)(F)F","spectrum_id":"CCMSLIB00016212625","spectrum_index":1120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orotic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":327.083,"inchikey":"AHIYKWFICFZOMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.091,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1","spectrum_id":"CCMSLIB00016212626","spectrum_index":1121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.016,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212627","spectrum_index":1122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxytetracycline_9-decenoic-acid","exact_mass":612.278,"inchikey":"ZOCHXORKMRLIIL-ICYZAKSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.285,"smiles":"C=CCCCCCCCC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O","spectrum_id":"CCMSLIB00016212628","spectrum_index":1123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.016,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212629","spectrum_index":1124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline_3-hydroxy-benzoic-acid","exact_mass":360.158,"inchikey":"WPAHTPSILQTPGA-WCWDXBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.166,"smiles":"CN(C)c1ccc(/N=N/c2ccc(NC(=O)c3cccc(O)c3)cc2)cc1","spectrum_id":"CCMSLIB00016212630","spectrum_index":1125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline_1-adamantanecarboxylic-acid","exact_mass":402.242,"inchikey":"MBBHMZVPLHUPLJ-BYYHNAKLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.25,"smiles":"CN(C)c1ccc(/N=N/c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1","spectrum_id":"CCMSLIB00016212631","spectrum_index":1126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline","exact_mass":240.138,"inchikey":"BVRIUXYMUSKBHG-WUKNDPDISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"CN(C)c1ccc(cc1)\\N=N\\c2ccc(N)cc2","spectrum_id":"CCMSLIB00016212632","spectrum_index":1127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline_formic-acid","exact_mass":268.133,"inchikey":"YGCRSQCOTBHTNM-ISLYRVAYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":269.141,"smiles":"CN(C)c1ccc(/N=N/c2ccc(NC=O)cc2)cc1","spectrum_id":"CCMSLIB00016212633","spectrum_index":1128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline_3,5-dihydroxybenzoic-acid","exact_mass":376.154,"inchikey":"TYVDCJUSQPGNQY-WCWDXBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.162,"smiles":"CN(C)c1ccc(/N=N/c2ccc(NC(=O)c3cc(O)cc(O)c3)cc2)cc1","spectrum_id":"CCMSLIB00016212634","spectrum_index":1129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid","exact_mass":161.048,"inchikey":"HCUARRIEZVDMPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":162.055,"smiles":"OC(=O)c1[nH]c2ccccc2c1","spectrum_id":"CCMSLIB00016212635","spectrum_index":1130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine_6-heptynoic-acid","exact_mass":302.143,"inchikey":"SZDRZBNDSQFAJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.15,"smiles":"C#CCCCCC(=O)Nc1c2ccccc2nc2ccccc12","spectrum_id":"CCMSLIB00016212636","spectrum_index":1131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine_quinaldic-acid","exact_mass":349.121,"inchikey":"CVDRQDBHOGCTLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.129,"smiles":"O=C(Nc1c2ccccc2nc2ccccc12)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016212637","spectrum_index":1132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.084,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"n1c3c(c(c2c1cccc2)N)cccc3","spectrum_id":"CCMSLIB00016212638","spectrum_index":1133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine_3,3-dimethyl-acrylic-acid","exact_mass":276.126,"inchikey":"FRICIHORBVOCHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.134,"smiles":"CC(C)=CC(=O)Nc1c2ccccc2nc2ccccc12","spectrum_id":"CCMSLIB00016212639","spectrum_index":1134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.008,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.016,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212640","spectrum_index":1135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-2-piperidone_4-nitrobenzoic-acid","exact_mass":263.091,"inchikey":"GTZMZFWAKRRMCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.099,"smiles":"O=C(NC1CCCNC1=O)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016212641","spectrum_index":1136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.017,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212642","spectrum_index":1137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-2-piperidone_cyclopropanecarboxylic-acid","exact_mass":182.105,"inchikey":"CRILHFYXOJSOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.113,"smiles":"O=C(NC1CCCNC1=O)C1CC1","spectrum_id":"CCMSLIB00016212643","spectrum_index":1138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-indole-2-carboxylic-acid","exact_mass":161.047,"inchikey":"HCUARRIEZVDMPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":162.055,"smiles":"OC(=O)c1[nH]c2ccccc2c1","spectrum_id":"CCMSLIB00016212644","spectrum_index":1139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.016,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00016212645","spectrum_index":1140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-o-hexadecyl-sn-glycero-3-phosphocholine_quinaldic-acid","exact_mass":200.095,"inchikey":"SJGFVVGPTAFAQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":201.103,"smiles":"CN(C)C(=O)c1ccc2ccccc2n1","spectrum_id":"CCMSLIB00016212646","spectrum_index":1141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-o-hexadecyl-sn-glycero-3-phosphocholine_2,6-dichloroisonicotinic-acid","exact_mass":218.001,"inchikey":"HBFLVNYJAVVALY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.009,"smiles":"CN(C)C(=O)c1cc(Cl)nc(Cl)c1","spectrum_id":"CCMSLIB00016212647","spectrum_index":1142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-o-hexadecyl-sn-glycero-3-phosphocholine_1-adamantanecarboxylic-acid","exact_mass":207.163,"inchikey":"RMRZPLJAVNSFCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":208.171,"smiles":"CN(C)C(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016212648","spectrum_index":1143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-o-hexadecyl-sn-glycero-3-phosphocholine_trans-2-methyl-2-butenoic-acid","exact_mass":127.1,"inchikey":"HAMRQYYOCABESP-AATRIKPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":128.107,"smiles":"C/C=C(\\C)C(=O)N(C)C","spectrum_id":"CCMSLIB00016212649","spectrum_index":1144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-o-hexadecyl-sn-glycero-3-phosphocholine_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid","exact_mass":167.105,"inchikey":"RXZVEBOISZLPKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":168.113,"smiles":"Cc1cc(C(=O)N(C)C)nn1C","spectrum_id":"CCMSLIB00016212650","spectrum_index":1145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine_pyruvic-acid","exact_mass":281.116,"inchikey":"AWRBHRWEDZJEJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.124,"smiles":"CC(=O)C(=O)NC(=Nc1ccccc1)Nc1ccccc1","spectrum_id":"CCMSLIB00016212651","spectrum_index":1146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine_3-methylvaleric-acid","exact_mass":309.184,"inchikey":"HUBTXOVITGNECX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.192,"smiles":"CCC(C)CC(=O)NC(=Nc1ccccc1)Nc1ccccc1","spectrum_id":"CCMSLIB00016212652","spectrum_index":1147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine_undecanoic-acid_decanoic-acid","exact_mass":533.396,"inchikey":"DUGNTCYVRXUEKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.404,"smiles":"CCCCCCCCCCC(=O)NC(=Nc1ccccc1)N(C(=O)CCCCCCCCC)c1ccccc1","spectrum_id":"CCMSLIB00016212653","spectrum_index":1148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine_decanoic-acid_undecanoic-acid","exact_mass":533.396,"inchikey":"WZXPSAIIRAHPEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.404,"smiles":"CCCCCCCCCCC(=O)N(C(=Nc1ccccc1)NC(=O)CCCCCCCCC)c1ccccc1","spectrum_id":"CCMSLIB00016212654","spectrum_index":1149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine_methacrylic-acid","exact_mass":279.137,"inchikey":"OHMYHSINOJAJFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.145,"smiles":"C=C(C)C(=O)NC(=Nc1ccccc1)Nc1ccccc1","spectrum_id":"CCMSLIB00016212655","spectrum_index":1150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine","exact_mass":211.111,"inchikey":"OWRCNXZUPFZXOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.119,"smiles":"C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N","spectrum_id":"CCMSLIB00016212656","spectrum_index":1151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine_2-butynoic-acid","exact_mass":277.122,"inchikey":"SAOARDGIWWNRBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.13,"smiles":"CC#CC(=O)NC(=Nc1ccccc1)Nc1ccccc1","spectrum_id":"CCMSLIB00016212657","spectrum_index":1152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine_trans-2-hexenoic-acid","exact_mass":307.169,"inchikey":"ATWGSUSHXGCYON-GIDUJCDVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.177,"smiles":"CCC/C=C/C(=O)NC(=Nc1ccccc1)Nc1ccccc1","spectrum_id":"CCMSLIB00016212658","spectrum_index":1153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Octadecylamine_trans-2-pentenoic-acid","exact_mass":351.351,"inchikey":"KSZYUSSYLFGLFF-AERZKKPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.358,"smiles":"CC/C=C/C(=O)NCCCCCCCCCCCCCCCCCC","spectrum_id":"CCMSLIB00016212659","spectrum_index":1154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Octadecylamine_pyruvic-acid_pyruvic-acid","exact_mass":409.316,"inchikey":"YOLQSHUIGFHJJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.324,"smiles":"CCCCCCCCCCCCCCCCCCN(C(=O)C(C)=O)C(=O)C(C)=O","spectrum_id":"CCMSLIB00016212660","spectrum_index":1155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanidine_isovaleric-acid_tiglic-acid","exact_mass":225.147,"inchikey":"GIMPODOENAAFOP-VMPITWQZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.155,"smiles":"C/C=C(\\C)C(=O)NC(=N)NC(=O)CC(C)C","spectrum_id":"CCMSLIB00016212661","spectrum_index":1156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanidine_isovaleric-acid_gamma-pentenoic-acid","exact_mass":225.148,"inchikey":"LTODCJHHQBXQLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.156,"smiles":"C=CCCC(=O)NC(=N)NC(=O)CC(C)C","spectrum_id":"CCMSLIB00016212662","spectrum_index":1157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanidine_2-methylvaleric-acid_methacrylic-acid","exact_mass":225.148,"inchikey":"PSRXMTZMEVJMKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.156,"smiles":"C=C(C)C(=O)NC(=N)NC(=O)C(C)CCC","spectrum_id":"CCMSLIB00016212663","spectrum_index":1158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanidine_methacrylic-acid_octanoic-acid","exact_mass":253.179,"inchikey":"QBGXVKUEYMFBAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.187,"smiles":"C=C(C)C(=O)NC(=N)NC(=O)CCCCCCC","spectrum_id":"CCMSLIB00016212664","spectrum_index":1159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanidine_octanoic-acid_3-methoxypropanoic-acid","exact_mass":271.19,"inchikey":"SQFQBEGVQFSHDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.198,"smiles":"CCCCCCCC(=O)NC(=N)NC(=O)CCOC","spectrum_id":"CCMSLIB00016212665","spectrum_index":1160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanidine_crotonic-acid_octanoic-acid","exact_mass":253.179,"inchikey":"HMAAZTVWDFLZSC-RUDMXATFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.187,"smiles":"C/C=C/C(=O)NC(=N)NC(=O)CCCCCCC","spectrum_id":"CCMSLIB00016212666","spectrum_index":1161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanidine_trans-2-pentenoic-acid_2-methylvaleric-acid","exact_mass":239.163,"inchikey":"YOWJWTGZAPREST-SOFGYWHQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.171,"smiles":"CC/C=C/C(=O)NC(=N)NC(=O)C(C)CCC","spectrum_id":"CCMSLIB00016212667","spectrum_index":1162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Creatine_3-hydroxy-butyric-acid_crotonic-acid","exact_mass":227.127,"inchikey":"XNQJUQXYCONLKV-SNAWJCMRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.134,"smiles":"C/C=C/C(=O)N(C)C(=N)NC(=O)CC(C)O","spectrum_id":"CCMSLIB00016212668","spectrum_index":1163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Creatine_crotonic-acid_3-methoxypropanoic-acid","exact_mass":227.126,"inchikey":"QQVHKGASDIADIA-SNAWJCMRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.134,"smiles":"C/C=C/C(=O)NC(=N)N(C)C(=O)CCOC","spectrum_id":"CCMSLIB00016212669","spectrum_index":1164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Creatine_isovaleric-acid_crotonic-acid","exact_mass":225.146,"inchikey":"OYVHPVZZVPFXHU-AATRIKPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.154,"smiles":"C/C=C/C(=O)N(C)C(=N)NC(=O)CC(C)C","spectrum_id":"CCMSLIB00016212670","spectrum_index":1165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Creatine_propanoic-acid_trans-2-hexenoic-acid","exact_mass":225.147,"inchikey":"DCMABUWXHSOACB-BQYQJAHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.155,"smiles":"CCC/C=C/C(=O)N(C)C(=N)NC(=O)CC","spectrum_id":"CCMSLIB00016212671","spectrum_index":1166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxytetracycline","exact_mass":460.148,"inchikey":"IWVCMVBTMGNXQD-PXOLEDIWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.156,"smiles":"CN(C)[C@@H]3C(\\O)=C(\\C(N)=O)C(=O)[C@@]4(O)C(/O)=C2/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H]34","spectrum_id":"CCMSLIB00016212672","spectrum_index":1167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxytetracycline_trans-2-hexenoic-acid_tiglic-acid","exact_mass":624.24,"inchikey":"OUOMLQWBFHFXMZ-QACOOOLDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.247,"smiles":"C/C=C(\\C)C(=O)N(C)[C@@H]1C(O)=C(C(=O)NC(=O)/C=C/CCC)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12","spectrum_id":"CCMSLIB00016212673","spectrum_index":1168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxytetracycline_pyruvic-acid_5-hexynoic-acid","exact_mass":610.177,"inchikey":"OIYSWLBSAFKHJG-KCISUGHVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.185,"smiles":"C#CCCCC(=O)N(C)[C@@H]1C(O)=C(C(=O)NC(=O)C(C)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12","spectrum_id":"CCMSLIB00016212674","spectrum_index":1169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxytetracycline_crotonic-acid_hexanoic-acid","exact_mass":612.243,"inchikey":"OMXGAJXPNNXHCC-ZSFQBINKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.251,"smiles":"C/C=C/C(=O)NC(=O)C1=C(O)[C@@H](N(C)C(=O)CCCCC)[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O","spectrum_id":"CCMSLIB00016212675","spectrum_index":1170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxytetracycline_trans-2-hexenoic-acid_propanoic-acid","exact_mass":598.227,"inchikey":"FCHCYUUYYGFAEB-PQIRNRGSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.235,"smiles":"CCC/C=C/C(=O)NC(=O)C1=C(O)[C@@H](N(C)C(=O)CC)[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O","spectrum_id":"CCMSLIB00016212676","spectrum_index":1171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxytetracycline_9-decenoic-acid_trans-2-hexenoic-acid","exact_mass":141.115,"inchikey":"VRMAYTVPFSSPPP-VOTSOKGWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":142.123,"smiles":"CCC/C=C/C(=O)N(C)C","spectrum_id":"CCMSLIB00016212677","spectrum_index":1172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline_methacrylic-acid_octanoic-acid","exact_mass":171.162,"inchikey":"VHRUBWHAOUIMDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.17,"smiles":"CCCCCCCC(=O)N(C)C","spectrum_id":"CCMSLIB00016212678","spectrum_index":1173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline_3-hydroxy-butyric-acid_propanoic-acid","exact_mass":368.185,"inchikey":"HCMZEKNHAKMCCV-GHVJWSGMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.193,"smiles":"CCC(=O)N(C)c1ccc(/N=N/c2ccc(NC(=O)CC(C)O)cc2)cc1","spectrum_id":"CCMSLIB00016212679","spectrum_index":1174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline","exact_mass":240.138,"inchikey":"BVRIUXYMUSKBHG-WUKNDPDISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"CN(C)c1ccc(cc1)\\N=N\\c2ccc(N)cc2","spectrum_id":"CCMSLIB00016212680","spectrum_index":1175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetracycline_propanoic-acid","exact_mass":500.181,"inchikey":"YHBFMEJLNZOIKS-ZVKUQKJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.189,"smiles":"CCC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O","spectrum_id":"CCMSLIB00016212681","spectrum_index":1176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetracycline_3-methylvaleric-acid_octanoic-acid","exact_mass":171.163,"inchikey":"VHRUBWHAOUIMDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.171,"smiles":"CCCCCCCC(=O)N(C)C","spectrum_id":"CCMSLIB00016212682","spectrum_index":1177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetracycline","exact_mass":444.154,"inchikey":"OFVLGDICTFRJMM-WESIUVDSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.162,"smiles":"C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O","spectrum_id":"CCMSLIB00016212683","spectrum_index":1178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetracycline_2-butynoic-acid_2-methylvaleric-acid","exact_mass":143.131,"inchikey":"NILXGKHONUPPQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":144.139,"smiles":"CCCC(C)C(=O)N(C)C","spectrum_id":"CCMSLIB00016212684","spectrum_index":1179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetracycline_trans-2-pentenoic-acid_hexanoic-acid","exact_mass":143.13,"inchikey":"OAERLTPBKQBWHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":144.138,"smiles":"CCCCCC(=O)N(C)C","spectrum_id":"CCMSLIB00016212685","spectrum_index":1180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine_propanoic-acid","exact_mass":250.111,"inchikey":"UMDANQNQKXIBIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":251.119,"smiles":"CCC(=O)Nc1c2ccccc2nc2ccccc12","spectrum_id":"CCMSLIB00016212686","spectrum_index":1181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.093,"smiles":"n1c3c(c(c2c1cccc2)N)cccc3","spectrum_id":"CCMSLIB00016212687","spectrum_index":1182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine_methacrylic-acid","exact_mass":262.111,"inchikey":"ZAAXTRQEFUXICP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.119,"smiles":"C=C(C)C(=O)Nc1c2ccccc2nc2ccccc12","spectrum_id":"CCMSLIB00016212688","spectrum_index":1183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine_gamma-pentenoic-acid","exact_mass":276.127,"inchikey":"QIDKVMNUNOATQK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.135,"smiles":"C=CCCC(=O)Nc1c2ccccc2nc2ccccc12","spectrum_id":"CCMSLIB00016212689","spectrum_index":1184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine","exact_mass":211.111,"inchikey":"OWRCNXZUPFZXOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.119,"smiles":"C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N","spectrum_id":"CCMSLIB00016212690","spectrum_index":1185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,3-diphenylguanidine_tridecanoic-acid","exact_mass":407.301,"inchikey":"CFOYERJCOBXPEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.309,"smiles":"CCCCCCCCCCCCC(=O)NC(=Nc1ccccc1)Nc1ccccc1","spectrum_id":"CCMSLIB00016212691","spectrum_index":1186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tridecanoic-acid","exact_mass":214.193,"inchikey":"SZHOJFHSIKHZHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":215.201,"smiles":"CCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016212692","spectrum_index":1187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eicosanoic-acid","exact_mass":312.302,"inchikey":"VKOBVWXKNCXXDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.31,"smiles":"CCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016212693","spectrum_index":1188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"erucic-acid","exact_mass":338.319,"inchikey":"DPUOLQHDNGRHBS-KTKRTIGZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.327,"smiles":"CCCCCCCC\\C=C/CCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016212694","spectrum_index":1189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetracosanoic-acid","exact_mass":368.361,"inchikey":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.369,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016212695","spectrum_index":1190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"behenic-acid","exact_mass":340.329,"inchikey":"UKMSUNONTOPOIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.337,"smiles":"CCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016212696","spectrum_index":1191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Creatine_tridecanoic-acid_palmitic-acid","exact_mass":327.275,"inchikey":"LFJJOPDNPVFCNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.283,"smiles":"CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)O","spectrum_id":"CCMSLIB00016212697","spectrum_index":1192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"palmitic-acid","exact_mass":256.237,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.245,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016212698","spectrum_index":1193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxytetracycline","exact_mass":460.147,"inchikey":"IWVCMVBTMGNXQD-PXOLEDIWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.155,"smiles":"CN(C)[C@@H]3C(\\O)=C(\\C(N)=O)C(=O)[C@@]4(O)C(/O)=C2/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H]34","spectrum_id":"CCMSLIB00016212699","spectrum_index":1194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline_erucic-acid_tetracosanoic-acid","exact_mass":395.413,"inchikey":"BAIMGVZITCQYPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.42,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)C","spectrum_id":"CCMSLIB00016212700","spectrum_index":1195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-Dimethyl-4,4'-azodianiline","exact_mass":240.138,"inchikey":"BVRIUXYMUSKBHG-WUKNDPDISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"CN(C)c1ccc(cc1)\\N=N\\c2ccc(N)cc2","spectrum_id":"CCMSLIB00016212701","spectrum_index":1196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetracosanoic-acid","exact_mass":368.362,"inchikey":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.37,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00016212702","spectrum_index":1197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.084,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"n1c3c(c(c2c1cccc2)N)cccc3","spectrum_id":"CCMSLIB00016212703","spectrum_index":1198},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-2-piperidone_12-hydroxy-octadec-9-enoic-acid","exact_mass":394.32,"inchikey":"ZOJRSLGEQZFPGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.31,"smiles":"CCCCCCC(O)CC=CCCCCCCCC(=O)NC1CCCNC1=O","spectrum_id":"CCMSLIB00016212704","spectrum_index":1199},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-2-piperidone_12-hydroxy-octadec-9-enoic-acid","exact_mass":394.32,"inchikey":"ZOJRSLGEQZFPGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.318,"smiles":"CCCCCCC(O)CC=CCCCCCCCC(=O)NC1CCCNC1=O","spectrum_id":"CCMSLIB00016212705","spectrum_index":1200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-2-piperidone_12-hydroxy-octadec-9-enoic-acid","exact_mass":394.32,"inchikey":"ZOJRSLGEQZFPGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.328,"smiles":"CCCCCCC(O)CC=CCCCCCCCC(=O)NC1CCCNC1=O","spectrum_id":"CCMSLIB00016212706","spectrum_index":1201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-ethyl-2-pyridineethanol","exact_mass":151.099,"inchikey":"OUJMXIPHUCDRAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":152.107,"smiles":"CCc1ccc(CCO)nc1","spectrum_id":"CCMSLIB00016212707","spectrum_index":1202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Creatine_Trans-L-4-Hydroxyproline","exact_mass":230.106,"inchikey":"XDZFENWNGJXWAU-UHNVWZDZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.113,"smiles":"N=C(N)N(CC(=O)O)C(=O)[C@@H]1C[C@@H](O)CN1","spectrum_id":"CCMSLIB00016212708","spectrum_index":1203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Creatine_citric acid_L-Pyroglutamic acid","exact_mass":358.113,"inchikey":"BFLXFMRVTKOKLR-YLTHGKPTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.121,"smiles":"CN(C(=N)N)C(=O)C(O)(CC(=O)O)CC(=O)N1C(=O)CC[C@H]1C(=O)O","spectrum_id":"CCMSLIB00016212709","spectrum_index":1204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodo-5-methoxybenzoic-acid","exact_mass":277.944,"inchikey":"DASWULXFGZZRIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.952,"smiles":"COc1ccc(I)c(c1)C(O)=O","spectrum_id":"CCMSLIB00016212710","spectrum_index":1205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Creatine_1,11-undecanedicarboxylic acid_L-Pyroglutamic acid","exact_mass":382.229,"inchikey":"LHIWPMOFQCVOLL-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.237,"smiles":"CN(C(=N)N)C(=O)CCCCCCCCCC(=O)N1C(=O)CC[C@H]1C(=O)O","spectrum_id":"CCMSLIB00016212711","spectrum_index":1206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4-Dihydroxybenzoic acid_agmatine","exact_mass":266.138,"inchikey":"PRYVMDLJVFCSCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.146,"smiles":"N=C(N)N(CCCCN)C(=O)c1ccc(O)cc1O","spectrum_id":"CCMSLIB00016212712","spectrum_index":1207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4-Dihydroxybenzoic acid_2-methylbutylamine","exact_mass":223.121,"inchikey":"NTBCEBQJEXFDMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":224.128,"smiles":"CCC(C)CNC(=O)c1ccc(O)cc1O","spectrum_id":"CCMSLIB00016212713","spectrum_index":1208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4-Dihydroxybenzoic acid_phenylethylamine","exact_mass":257.105,"inchikey":"RASMKBLIMNJPPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.113,"smiles":"O=C(NCCc1ccccc1)c1ccc(O)cc1O","spectrum_id":"CCMSLIB00016212714","spectrum_index":1209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.064,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212715","spectrum_index":1210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4-Dihydroxybenzoic acid_L-histidine","exact_mass":291.086,"inchikey":"XXHQKKRQOBEMKK-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.094,"smiles":"O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(O)cc1O","spectrum_id":"CCMSLIB00016212716","spectrum_index":1211},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4-Dihydroxybenzoic acid_L-histidine","exact_mass":291.086,"inchikey":"XXHQKKRQOBEMKK-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.076,"smiles":"O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(O)cc1O","spectrum_id":"CCMSLIB00016212717","spectrum_index":1212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Indolepropionic acid_agmatine","exact_mass":301.191,"inchikey":"HESWGUVLVAUKNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.198,"smiles":"N=C(N)NCCCCNC(=O)CCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212718","spectrum_index":1213},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212719","spectrum_index":1214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212720","spectrum_index":1215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Indolepropionic acid_L-histidine","exact_mass":326.139,"inchikey":"VFBKANHKKRIABY-HNNXBMFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.146,"smiles":"O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]cn1)C(=O)O","spectrum_id":"CCMSLIB00016212721","spectrum_index":1216},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Indolepropionic acid_L-arginine","exact_mass":345.18,"inchikey":"JGBCIFDRJKFNOE-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.169,"smiles":"N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212722","spectrum_index":1217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Indolepropionic acid_L-arginine","exact_mass":345.18,"inchikey":"JGBCIFDRJKFNOE-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.188,"smiles":"N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016212723","spectrum_index":1218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Indolepropionic acid_L-glutamine","exact_mass":317.138,"inchikey":"GHKOKKSUHLQHNN-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.146,"smiles":"N[C@@H](CCC(=O)NC(=O)CCc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016212724","spectrum_index":1219},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Indolepropionic acid_L-asparagine","exact_mass":303.122,"inchikey":"SLPAAHGKQPHJBN-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.111,"smiles":"NC(=O)C[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016212725","spectrum_index":1220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Indolepropionic acid_L-asparagine","exact_mass":303.122,"inchikey":"SLPAAHGKQPHJBN-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.129,"smiles":"NC(=O)C[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016212726","spectrum_index":1221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212727","spectrum_index":1222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.064,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212728","spectrum_index":1223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Behenic acid_agmatine","exact_mass":452.446,"inchikey":"SETUYINPHUIBQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.454,"smiles":"CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCCCN)C(=N)N","spectrum_id":"CCMSLIB00016212729","spectrum_index":1224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.064,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212730","spectrum_index":1225},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzoic acid_L-histidine","exact_mass":259.096,"inchikey":"AUDPUFBIVWMAED-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.086,"smiles":"O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016212731","spectrum_index":1226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzoic acid_L-histidine","exact_mass":259.096,"inchikey":"AUDPUFBIVWMAED-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.104,"smiles":"O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016212732","spectrum_index":1227},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzoic acid_L-histidine","exact_mass":259.096,"inchikey":"AUDPUFBIVWMAED-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.094,"smiles":"O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016212733","spectrum_index":1228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzoic acid_L-arginine","exact_mass":278.138,"inchikey":"RSYYQCDERUOEFI-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.146,"smiles":"N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016212734","spectrum_index":1229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212735","spectrum_index":1230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.064,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.072,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212736","spectrum_index":1231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212737","spectrum_index":1232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ferulic acid_adenosine 5'-monophosphate","exact_mass":523.11,"inchikey":"OZXLOFRUILVEDI-NLGGRGNSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.118,"smiles":"COc1cc(/C=C/C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)ccc1O","spectrum_id":"CCMSLIB00016212738","spectrum_index":1233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212739","spectrum_index":1234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetyl-L-glutamic acid_L-arginine","exact_mass":345.165,"inchikey":"OSFBBAOXWKMCLF-IUCAKERBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.173,"smiles":"CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O","spectrum_id":"CCMSLIB00016212740","spectrum_index":1235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetyl-L-glutamic acid_agmatine","exact_mass":301.175,"inchikey":"XQWXMJQXAJQMDW-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.183,"smiles":"CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCNC(=N)N","spectrum_id":"CCMSLIB00016212741","spectrum_index":1236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212742","spectrum_index":1237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212743","spectrum_index":1238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"spermine","exact_mass":202.215,"inchikey":"PFNFFQXMRSDOHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":203.223,"smiles":"NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00016212744","spectrum_index":1239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lactic acid_L-histidine","exact_mass":227.091,"inchikey":"ZLMAUACYYVAOQD-MSZQBOFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.098,"smiles":"CC(O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","spectrum_id":"CCMSLIB00016212745","spectrum_index":1240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212746","spectrum_index":1241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lactic acid_spermidine","exact_mass":217.178,"inchikey":"AUKLUVPFAQGDMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":218.186,"smiles":"CC(O)C(=O)NCCCCNCCCN","spectrum_id":"CCMSLIB00016212747","spectrum_index":1242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lactic acid_ornithine","exact_mass":204.111,"inchikey":"CGJRRZVPYDESID-GDVGLLTNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":205.119,"smiles":"CC(O)C(=O)N[C@@H](CCCN)C(=O)O","spectrum_id":"CCMSLIB00016212748","spectrum_index":1243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Malic acid_2-methylbutylamine","exact_mass":203.116,"inchikey":"QDFWTJAZIBWDIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.124,"smiles":"CCC(C)CNC(=O)C(O)CC(=O)O","spectrum_id":"CCMSLIB00016212749","spectrum_index":1244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"spermine","exact_mass":202.216,"inchikey":"PFNFFQXMRSDOHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":203.224,"smiles":"NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00016212750","spectrum_index":1245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palmitic acid_ornithine","exact_mass":370.32,"inchikey":"RBGAPYBYKCFGJS-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.328,"smiles":"CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)O","spectrum_id":"CCMSLIB00016212751","spectrum_index":1246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palmitic acid_D-methionine","exact_mass":387.281,"inchikey":"FCVASHHBGGKTGT-LJQANCHMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.289,"smiles":"CCCCCCCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)O","spectrum_id":"CCMSLIB00016212752","spectrum_index":1247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212753","spectrum_index":1248},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212754","spectrum_index":1249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palmitic acid_L-arginine","exact_mass":412.341,"inchikey":"YEOAYBYUFSQPNL-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.349,"smiles":"CCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)O)C(=N)N","spectrum_id":"CCMSLIB00016212755","spectrum_index":1250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palmitic acid_putrescine","exact_mass":326.33,"inchikey":"VWGZHNDNCJLJRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.338,"smiles":"CCCCCCCCCCCCCCCC(=O)NCCCCN","spectrum_id":"CCMSLIB00016212756","spectrum_index":1251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212757","spectrum_index":1252},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212758","spectrum_index":1253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-Coumaric acid_L-histidine","exact_mass":301.107,"inchikey":"JLCHYZKXYMKAEG-YIALFULDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.115,"smiles":"O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1c[nH]cn1)C(=O)O","spectrum_id":"CCMSLIB00016212759","spectrum_index":1254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pentadecanoic acid_putrescine","exact_mass":312.314,"inchikey":"ULCOPHGZBDPFDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.322,"smiles":"CCCCCCCCCCCCCCC(=O)NCCCCN","spectrum_id":"CCMSLIB00016212760","spectrum_index":1255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pentadecanoic acid_adenosine 5'-monophosphate","exact_mass":571.276,"inchikey":"JGSRYWCYHCUTLY-PXOHRUDZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.284,"smiles":"CCCCCCCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00016212761","spectrum_index":1256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pentadecanoic acid_guanosine","exact_mass":507.306,"inchikey":"AQROBPJXCYTCLC-FGSUIDRYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.314,"smiles":"CCCCCCCCCCCCCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1","spectrum_id":"CCMSLIB00016212762","spectrum_index":1257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pentadecanoic acid_L-methionine","exact_mass":373.265,"inchikey":"MVODIAVIVSDFOV-SFHVURJKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.273,"smiles":"CCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O","spectrum_id":"CCMSLIB00016212763","spectrum_index":1258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.064,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.072,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212764","spectrum_index":1259},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.064,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212765","spectrum_index":1260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyroglutamic acid_agmatine","exact_mass":241.154,"inchikey":"WZCAYCPHICMVLZ-ZETCQYMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.162,"smiles":"N=C(N)NCCCCNC(=O)[C@@H]1CCC(=O)N1","spectrum_id":"CCMSLIB00016212766","spectrum_index":1261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212767","spectrum_index":1262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyroglutamic acid_L-citrulline","exact_mass":286.127,"inchikey":"LQADBJXYEWRZQV-BQBZGAKWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.135,"smiles":"N[C@@H](CCCNC(=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O","spectrum_id":"CCMSLIB00016212768","spectrum_index":1263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Succinic acid_L-histidine","exact_mass":255.086,"inchikey":"WMTYFTFNLCUEQD-ZETCQYMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.093,"smiles":"O=C(O)CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","spectrum_id":"CCMSLIB00016212769","spectrum_index":1264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212770","spectrum_index":1265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Succinic acid_agmatine","exact_mass":230.138,"inchikey":"PRCZRNJOOYMHIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.146,"smiles":"N=C(N)N(CCCCN)C(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016212771","spectrum_index":1266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_L-arginine","exact_mass":324.144,"inchikey":"VOLJDEQEIPNPNA-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.152,"smiles":"COc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)ccc1O","spectrum_id":"CCMSLIB00016212772","spectrum_index":1267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_L-histidine","exact_mass":305.101,"inchikey":"NBHPGQQKNBBHCU-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.109,"smiles":"COc1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)ccc1O","spectrum_id":"CCMSLIB00016212773","spectrum_index":1268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_L-arginine","exact_mass":324.143,"inchikey":"ASXGWNMJHDADDW-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.151,"smiles":"COc1cc(C(=O)NC(=N)NCCC[C@H](N)C(=O)O)ccc1O","spectrum_id":"CCMSLIB00016212774","spectrum_index":1269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_L-tyrosine","exact_mass":331.103,"inchikey":"YVFXTNOTKMUHDF-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.111,"smiles":"COc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)ccc1O","spectrum_id":"CCMSLIB00016212775","spectrum_index":1270},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212776","spectrum_index":1271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212777","spectrum_index":1272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_L-asparagine","exact_mass":282.085,"inchikey":"BROFOXJGWSZDEV-ZETCQYMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.093,"smiles":"COc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1O","spectrum_id":"CCMSLIB00016212778","spectrum_index":1273},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_L-asparagine","exact_mass":282.085,"inchikey":"BROFOXJGWSZDEV-ZETCQYMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.075,"smiles":"COc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1O","spectrum_id":"CCMSLIB00016212779","spectrum_index":1274},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_L-asparagine","exact_mass":282.085,"inchikey":"BROFOXJGWSZDEV-ZETCQYMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.119,"smiles":"COc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1O","spectrum_id":"CCMSLIB00016212780","spectrum_index":1275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_L-glutamine","exact_mass":296.101,"inchikey":"FFUXIBOTMPFWOQ-QMMMGPOBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.109,"smiles":"COc1cc(C(=O)NC(=O)CC[C@H](N)C(=O)O)ccc1O","spectrum_id":"CCMSLIB00016212781","spectrum_index":1276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_agmatine","exact_mass":280.154,"inchikey":"RHDPGNPFJNJRNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.162,"smiles":"COc1cc(C(=O)NCCCCNC(=N)N)ccc1O","spectrum_id":"CCMSLIB00016212782","spectrum_index":1277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_4-aminobutanamide","exact_mass":252.111,"inchikey":"NVJUDYPBMCJGIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.119,"smiles":"COc1cc(C(=O)NC(=O)CCCN)ccc1O","spectrum_id":"CCMSLIB00016212783","spectrum_index":1278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanillic acid_adenosine 5'-monophosphate","exact_mass":497.095,"inchikey":"ZHXZIAMHQPGYMU-XWXWGSFUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.103,"smiles":"COc1cc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)ccc1O","spectrum_id":"CCMSLIB00016212784","spectrum_index":1279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212785","spectrum_index":1280},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Citric acid_L-arginine","exact_mass":348.128,"inchikey":"FCVVPRSFVJUIRF-LURJTMIESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.126,"smiles":"N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)C(O)(CC(=O)O)CC(=O)O","spectrum_id":"CCMSLIB00016212786","spectrum_index":1281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Citric acid_L-arginine","exact_mass":348.128,"inchikey":"FCVVPRSFVJUIRF-LURJTMIESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.136,"smiles":"N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)C(O)(CC(=O)O)CC(=O)O","spectrum_id":"CCMSLIB00016212787","spectrum_index":1282},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212788","spectrum_index":1283},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212789","spectrum_index":1284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212790","spectrum_index":1285},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-Cinnamic acid_L-histidine","exact_mass":285.111,"inchikey":"CDHSSPPKMNJBFY-YBJDMEARSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.109,"smiles":"O=C(/C=C/c1ccccc1)N[C@@H](Cc1c[nH]cn1)C(=O)O","spectrum_id":"CCMSLIB00016212791","spectrum_index":1286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-Cinnamic acid_L-histidine","exact_mass":285.111,"inchikey":"CDHSSPPKMNJBFY-YBJDMEARSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.119,"smiles":"O=C(/C=C/c1ccccc1)N[C@@H](Cc1c[nH]cn1)C(=O)O","spectrum_id":"CCMSLIB00016212792","spectrum_index":1287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-Cinnamic acid_guanine","exact_mass":281.091,"inchikey":"HFSRKOYVHSRJQD-VOTSOKGWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.099,"smiles":"O=C(/C=C/c1ccccc1)Nc1nc2[nH]cnc2c(=O)[nH]1","spectrum_id":"CCMSLIB00016212793","spectrum_index":1288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-Cinnamic acid_agmatine","exact_mass":260.164,"inchikey":"FVZPCQIOJWSGDT-CMDGGOBGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.172,"smiles":"N=C(N)N(CCCCN)C(=O)/C=C/c1ccccc1","spectrum_id":"CCMSLIB00016212794","spectrum_index":1289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-Cinnamic acid_adenosine 5'-monophosphate","exact_mass":477.104,"inchikey":"FFUARPVATDELOB-VFIQZALSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.112,"smiles":"O=C(/C=C/c1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00016212795","spectrum_index":1290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_L-serine","exact_mass":348.096,"inchikey":"HXOSQAJUJMPOHF-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.104,"smiles":"CCn1cc(C(=O)N[C@@H](CO)C(=O)O)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212796","spectrum_index":1291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212797","spectrum_index":1292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_spermidine","exact_mass":388.21,"inchikey":"RXRISXLVCOJALO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.218,"smiles":"CCn1cc(C(=O)NCCCNCCCCN)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212798","spectrum_index":1293},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_spermidine","exact_mass":388.21,"inchikey":"RXRISXLVCOJALO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.2,"smiles":"CCn1cc(C(=O)NCCCNCCCCN)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212799","spectrum_index":1294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_spermine","exact_mass":445.269,"inchikey":"MKTDPCTYSFEQKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.277,"smiles":"CCn1cc(C(=O)N(CCCN)CCCCNCCCN)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212800","spectrum_index":1295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_spermidine","exact_mass":388.211,"inchikey":"VJYCIOSXHIGVQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.219,"smiles":"CCn1cc(C(=O)NCCCCNCCCN)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212801","spectrum_index":1296},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_1,3-diaminopropane","exact_mass":317.138,"inchikey":"OKZQTOGXQQYGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.135,"smiles":"CCn1cc(C(=O)NCCCN)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212802","spectrum_index":1297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_1,3-diaminopropane","exact_mass":317.138,"inchikey":"OKZQTOGXQQYGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.145,"smiles":"CCn1cc(C(=O)NCCCN)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212803","spectrum_index":1298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_L-histidine","exact_mass":398.122,"inchikey":"OGTQPLSIWLCHRV-ZDUSSCGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.13,"smiles":"CCn1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212804","spectrum_index":1299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_putrescine","exact_mass":331.153,"inchikey":"DYDIMLNWEPBKQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.161,"smiles":"CCn1cc(C(=O)NCCCCN)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212805","spectrum_index":1300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_L-arginine","exact_mass":417.166,"inchikey":"YPJSSSBQYXPNSJ-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.174,"smiles":"CCn1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212806","spectrum_index":1301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_ornithine","exact_mass":375.143,"inchikey":"AKJCDJKDJKGTLU-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.151,"smiles":"CCn1cc(C(=O)NCCC[C@H](N)C(=O)O)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212807","spectrum_index":1302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxolinic acid_cadaverine","exact_mass":345.169,"inchikey":"KSYWMYRUYOJBOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.177,"smiles":"CCn1cc(C(=O)NCCCCCN)c(=O)c2cc3c(cc21)OCO3","spectrum_id":"CCMSLIB00016212808","spectrum_index":1303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212809","spectrum_index":1304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212810","spectrum_index":1305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Hydroxyhippuric acid_L-histidine","exact_mass":332.112,"inchikey":"RXUKHVFAKWGOLM-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.119,"smiles":"O=C(CNC(=O)c1cccc(O)c1)N[C@@H](Cc1c[nH]cn1)C(=O)O","spectrum_id":"CCMSLIB00016212811","spectrum_index":1306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Hydroxyhippuric acid_agmatine","exact_mass":307.164,"inchikey":"XEHWZHOEBQDONY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.172,"smiles":"N=C(N)NCCCCNC(=O)CNC(=O)c1cccc(O)c1","spectrum_id":"CCMSLIB00016212812","spectrum_index":1307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212813","spectrum_index":1308},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212814","spectrum_index":1309},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"guanosine","exact_mass":283.092,"inchikey":"NYHBQMYGNKIUIF-UUOKFMHZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.082,"smiles":"OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O","spectrum_id":"CCMSLIB00016212815","spectrum_index":1310},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Hydroxyhippuric acid_L-asparagine","exact_mass":309.096,"inchikey":"GUPSLTUBTUEMRB-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.085,"smiles":"N[C@@H](CC(=O)NC(=O)CNC(=O)c1cccc(O)c1)C(=O)O","spectrum_id":"CCMSLIB00016212816","spectrum_index":1311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"spermine","exact_mass":202.216,"inchikey":"PFNFFQXMRSDOHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":203.224,"smiles":"NCCCNCCCCNCCCN","spectrum_id":"CCMSLIB00016212817","spectrum_index":1312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pantothenic acid_cadaverine","exact_mass":303.216,"inchikey":"CWHJLDMAITZGFZ-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.224,"smiles":"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCCCN","spectrum_id":"CCMSLIB00016212818","spectrum_index":1313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pantothenic acid_dopamine","exact_mass":354.177,"inchikey":"VDQVRVNHPAIDHX-HNNXBMFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.185,"smiles":"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00016212819","spectrum_index":1314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212820","spectrum_index":1315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Isobutyramidoacetic acid_L-histidine","exact_mass":282.133,"inchikey":"PPLUJBAIKJUNHC-VIFPVBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.141,"smiles":"CC(C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O","spectrum_id":"CCMSLIB00016212821","spectrum_index":1316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212822","spectrum_index":1317},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212823","spectrum_index":1318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"guanosine","exact_mass":283.092,"inchikey":"NYHBQMYGNKIUIF-UUOKFMHZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.099,"smiles":"OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O","spectrum_id":"CCMSLIB00016212824","spectrum_index":1319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.064,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212825","spectrum_index":1320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212826","spectrum_index":1321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212827","spectrum_index":1322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Iodobenzoic acid_L-histidine","exact_mass":384.993,"inchikey":"ULFOSXAOVXISLS-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.001,"smiles":"O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1I","spectrum_id":"CCMSLIB00016212828","spectrum_index":1323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Iodobenzoic acid_L-arginine","exact_mass":404.035,"inchikey":"HYCANVHTCOKVNE-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.043,"smiles":"N=C(N)NCCC[C@H](NC(=O)c1ccccc1I)C(=O)O","spectrum_id":"CCMSLIB00016212829","spectrum_index":1324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Iodobenzoic acid_agmatine","exact_mass":360.045,"inchikey":"AXFMCBLYOMUPMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.053,"smiles":"N=C(N)NCCCCNC(=O)c1ccccc1I","spectrum_id":"CCMSLIB00016212830","spectrum_index":1325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.064,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212831","spectrum_index":1326},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.064,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.053,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212832","spectrum_index":1327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toulic acid_L-histidine","exact_mass":273.112,"inchikey":"FGLMDQLESXZFQI-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.12,"smiles":"Cc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212833","spectrum_index":1328},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toulic acid_L-histidine","exact_mass":273.112,"inchikey":"FGLMDQLESXZFQI-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.109,"smiles":"Cc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212834","spectrum_index":1329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toulic acid_L-arginine","exact_mass":292.154,"inchikey":"SQPANWCSEOHVLM-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.162,"smiles":"Cc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212835","spectrum_index":1330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toulic acid_agmatine","exact_mass":248.164,"inchikey":"BBUHWTBJFWYSKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":249.172,"smiles":"Cc1ccc(C(=O)NCCCCNC(=N)N)cc1","spectrum_id":"CCMSLIB00016212836","spectrum_index":1331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toulic acid_adenosine 5'-monophosphate","exact_mass":465.105,"inchikey":"ROZVDCRFHJCXBL-XWXWGSFUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.113,"smiles":"Cc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1","spectrum_id":"CCMSLIB00016212837","spectrum_index":1332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toulic acid_4-aminobutanamide","exact_mass":220.121,"inchikey":"GGZVIDVAJIJPJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.129,"smiles":"Cc1ccc(C(=O)NCCCC(N)=O)cc1","spectrum_id":"CCMSLIB00016212838","spectrum_index":1333},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toulic acid_L-threonine","exact_mass":237.1,"inchikey":"RUYDEXCPWJDISY-SCZZXKLOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.09,"smiles":"Cc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1","spectrum_id":"CCMSLIB00016212839","spectrum_index":1334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toulic acid_L-threonine","exact_mass":237.1,"inchikey":"RUYDEXCPWJDISY-SCZZXKLOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":238.108,"smiles":"Cc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1","spectrum_id":"CCMSLIB00016212840","spectrum_index":1335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212841","spectrum_index":1336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Ethylbenzoic acid_agmatine","exact_mass":262.18,"inchikey":"IRYWVTYNOOORLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.188,"smiles":"CCc1ccc(C(=O)NCCCCNC(=N)N)cc1","spectrum_id":"CCMSLIB00016212842","spectrum_index":1337},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"guanine","exact_mass":151.049,"inchikey":"UYTPUPDQBNUYGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.039,"smiles":"NC(N1)=NC(NC=N2)=C2C1=O","spectrum_id":"CCMSLIB00016212843","spectrum_index":1338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Ethylbenzoic acid_L-arginine","exact_mass":306.169,"inchikey":"GMPSYLOHBHEDTP-LBPRGKRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.177,"smiles":"CCc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1","spectrum_id":"CCMSLIB00016212844","spectrum_index":1339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenosine 5'-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.071,"smiles":"O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O","spectrum_id":"CCMSLIB00016212845","spectrum_index":1340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Bromobenzoic acid_L-arginine","exact_mass":356.049,"inchikey":"XRHGTHZZQOJNNN-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.057,"smiles":"N=C(N)NCCC[C@H](NC(=O)c1ccccc1Br)C(=O)O","spectrum_id":"CCMSLIB00016212846","spectrum_index":1341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Bromobenzoic acid_agmatine","exact_mass":312.059,"inchikey":"TWUZTVSFHFRDKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.067,"smiles":"N=C(N)NCCCCNC(=O)c1ccccc1Br","spectrum_id":"CCMSLIB00016212847","spectrum_index":1342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Bromobenzoic acid_guanosine","exact_mass":465.029,"inchikey":"MZDVWRFZRVDQPI-UBEDBUPSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.036,"smiles":"O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)c1ccccc1Br","spectrum_id":"CCMSLIB00016212848","spectrum_index":1343},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"guanosine","exact_mass":283.092,"inchikey":"NYHBQMYGNKIUIF-UUOKFMHZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.081,"smiles":"OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O","spectrum_id":"CCMSLIB00016212849","spectrum_index":1344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Bromobenzoic acid_L-histidine","exact_mass":337.006,"inchikey":"XYLAVJHBJRSVOB-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.014,"smiles":"O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1Br","spectrum_id":"CCMSLIB00016212850","spectrum_index":1345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Bromobenzoic acid_4-aminobutanamide","exact_mass":284.016,"inchikey":"JECPKTCTAVKTDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.024,"smiles":"NC(=O)CCCNC(=O)c1ccccc1Br","spectrum_id":"CCMSLIB00016212851","spectrum_index":1346},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Bromobenzoic acid_4-aminobutanamide","exact_mass":284.016,"inchikey":"JECPKTCTAVKTDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.005,"smiles":"NC(=O)CCCNC(=O)c1ccccc1Br","spectrum_id":"CCMSLIB00016212852","spectrum_index":1347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Yohimbine","exact_mass":354.194,"inchikey":"BLGXFZZNTVWLAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.202,"smiles":"COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21","spectrum_id":"CCMSLIB00016212853","spectrum_index":1348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate","exact_mass":406.294,"inchikey":"ZXKUTOMRBVXFKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.302,"smiles":"CC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC4CCCCC43)CC2)CC1","spectrum_id":"CCMSLIB00016212854","spectrum_index":1349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENCIPRAZINE","exact_mass":432.226,"inchikey":"KSQCNASWXSCJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.233,"smiles":"COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1","spectrum_id":"CCMSLIB00016212855","spectrum_index":1350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"263384-65-2","exact_mass":358.135,"inchikey":"AIJIQCBYMBZLJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.143,"smiles":"COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1)cc2CCN(C)C","spectrum_id":"CCMSLIB00016212856","spectrum_index":1351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fezolamine","exact_mass":305.189,"inchikey":"NELSQLPTEWCHQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.197,"smiles":"CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1","spectrum_id":"CCMSLIB00016212857","spectrum_index":1352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acolbifene","exact_mass":457.225,"inchikey":"DUYNJNWVGIWJRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.233,"smiles":"CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016212858","spectrum_index":1353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aticaprant","exact_mass":418.205,"inchikey":"ZHPMYDSXGRRERG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.213,"smiles":"Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1","spectrum_id":"CCMSLIB00016212859","spectrum_index":1354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-214662","exact_mass":489.129,"inchikey":"OLCWFLWEHWLBTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.137,"smiles":"N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2","spectrum_id":"CCMSLIB00016212860","spectrum_index":1355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benztropine","exact_mass":307.194,"inchikey":"GIJXKZJWITVLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.202,"smiles":"CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2","spectrum_id":"CCMSLIB00016212861","spectrum_index":1356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL416411","exact_mass":405.13,"inchikey":"OHLMRBMVXRKABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.138,"smiles":"CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016212862","spectrum_index":1357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.086,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016212863","spectrum_index":1358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"444287-44-9","exact_mass":355.116,"inchikey":"ZBXHNCURDISBRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.124,"smiles":"O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1","spectrum_id":"CCMSLIB00016212865","spectrum_index":1359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antiulcer Agent 1","exact_mass":357.168,"inchikey":"KZOFCELNVLSKGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.176,"smiles":"COc1c(OC)cc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1","spectrum_id":"CCMSLIB00016212866","spectrum_index":1360},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antiulcer Agent 1","exact_mass":357.168,"inchikey":"KZOFCELNVLSKGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.158,"smiles":"COc1c(OC)cc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1","spectrum_id":"CCMSLIB00016212867","spectrum_index":1361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3514","exact_mass":519.258,"inchikey":"JMEYDSHPKCSIJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.265,"smiles":"CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1","spectrum_id":"CCMSLIB00016212870","spectrum_index":1362},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ulimorelin","exact_mass":538.297,"inchikey":"WGYPAJVJMXQXTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.287,"smiles":"CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1","spectrum_id":"CCMSLIB00016212871","spectrum_index":1363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ulimorelin","exact_mass":538.297,"inchikey":"WGYPAJVJMXQXTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.305,"smiles":"CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1","spectrum_id":"CCMSLIB00016212872","spectrum_index":1364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defactinib","exact_mass":510.141,"inchikey":"FWLMVFUGMHIOAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.149,"smiles":"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1","spectrum_id":"CCMSLIB00016212873","spectrum_index":1365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desmethyl SCH 442416","exact_mass":375.144,"inchikey":"AXDUXMMFIPBLRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.152,"smiles":"Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12","spectrum_id":"CCMSLIB00016212874","spectrum_index":1366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Becanthone","exact_mass":384.186,"inchikey":"ATQREMXMJIWUIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.194,"smiles":"CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O","spectrum_id":"CCMSLIB00016212877","spectrum_index":1367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ceritinib","exact_mass":557.224,"inchikey":"VERWOWGGCGHDQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.232,"smiles":"Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1","spectrum_id":"CCMSLIB00016212878","spectrum_index":1368},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Febuverine","exact_mass":466.283,"inchikey":"XYCYZUNVTJSIML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.273,"smiles":"CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016212879","spectrum_index":1369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Febuverine","exact_mass":466.283,"inchikey":"XYCYZUNVTJSIML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.291,"smiles":"CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016212880","spectrum_index":1370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Entinostat","exact_mass":376.153,"inchikey":"INVTYAOGFAGBOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.161,"smiles":"Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016212881","spectrum_index":1371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"75611-78-8","exact_mass":272.153,"inchikey":"UCEHSLHTSICLRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.161,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2)C1O","spectrum_id":"CCMSLIB00016212882","spectrum_index":1372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT7519","exact_mass":381.076,"inchikey":"OVPNQJVDAFNBDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.084,"smiles":"O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1","spectrum_id":"CCMSLIB00016212883","spectrum_index":1373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"levallorphan","exact_mass":283.194,"inchikey":"OZYUPQUCAUTOBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.202,"smiles":"C=CCN1CCC23CCCCC2C1Cc1c3cc(O)cc1","spectrum_id":"CCMSLIB00016212884","spectrum_index":1374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIMEFLINE","exact_mass":323.152,"inchikey":"ZXFQRFXLFWWKLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.16,"smiles":"COc1c(CN(C)C)c2c(cc1)c(=O)c(C)c(-c1ccccc1)o2","spectrum_id":"CCMSLIB00016212885","spectrum_index":1375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecastolol","exact_mass":483.237,"inchikey":"CGUIWXDBHIFQJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.244,"smiles":"CCCC(=O)Nc1cc(-c2ccno2)c(OCC(O)CNCCc2cc(OC)c(OC)cc2)cc1","spectrum_id":"CCMSLIB00016212886","spectrum_index":1376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.223,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.231,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016212887","spectrum_index":1377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p38 MAPK-IN-2","exact_mass":415.121,"inchikey":"IGGNAIYXGIUMQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.129,"smiles":"O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3c(F)cc(Cl)cc3)n[nH]2)CC1","spectrum_id":"CCMSLIB00016212888","spectrum_index":1378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"phenolphthalein","exact_mass":318.09,"inchikey":"KJFMBFZCATUALV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.097,"smiles":"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12","spectrum_id":"CCMSLIB00016212889","spectrum_index":1379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9959714","exact_mass":554.112,"inchikey":"POKKSEKKXKAASQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.12,"smiles":"O=C(O)c1cccc(-c2nc(N3CCC(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)CC3)no2)c1","spectrum_id":"CCMSLIB00016212890","spectrum_index":1380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL712340","exact_mass":503.28,"inchikey":"BHKIPHICFOJGLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.288,"smiles":"CC1(C)Cc2c(c(C3CCCCC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCCC3)n2)C(O)C1","spectrum_id":"CCMSLIB00016212891","spectrum_index":1381},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KGA-2727","exact_mass":536.284,"inchikey":"MDBARDSTXONTFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.274,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1","spectrum_id":"CCMSLIB00016212892","spectrum_index":1382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KGA-2727","exact_mass":536.284,"inchikey":"MDBARDSTXONTFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.292,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1","spectrum_id":"CCMSLIB00016212893","spectrum_index":1383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denagliptin","exact_mass":373.14,"inchikey":"URRAHSMDPCMOTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.148,"smiles":"N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016212894","spectrum_index":1384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORZAFONE","exact_mass":393.065,"inchikey":"RCPMGOCZIHMTRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.073,"smiles":"CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016212895","spectrum_index":1385},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORZAFONE","exact_mass":393.065,"inchikey":"RCPMGOCZIHMTRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.055,"smiles":"CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016212896","spectrum_index":1386},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORZAFONE","exact_mass":393.065,"inchikey":"RCPMGOCZIHMTRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.028,"smiles":"CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016212897","spectrum_index":1387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BI-44847","exact_mass":440.196,"inchikey":"AOBLNYCSGWSIPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.204,"smiles":"COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016212898","spectrum_index":1388},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BI-44847","exact_mass":440.196,"inchikey":"AOBLNYCSGWSIPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.186,"smiles":"COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016212899","spectrum_index":1389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bezafibrate","exact_mass":361.108,"inchikey":"IIBYAHWJQTYFKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.116,"smiles":"CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016212901","spectrum_index":1390},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.14,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.104,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016212902","spectrum_index":1391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.14,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.148,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016212904","spectrum_index":1392},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOLI001571","exact_mass":391.097,"inchikey":"ITPRBCDKYPSWNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.086,"smiles":"COc1ccc(Cc2cc(-c3c(O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1","spectrum_id":"CCMSLIB00016212905","spectrum_index":1393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOLI001571","exact_mass":391.097,"inchikey":"ITPRBCDKYPSWNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.104,"smiles":"COc1ccc(Cc2cc(-c3c(O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1","spectrum_id":"CCMSLIB00016212906","spectrum_index":1394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNICARBATE","exact_mass":488.24,"inchikey":"FNPXMHRZILFCKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.248,"smiles":"CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016212907","spectrum_index":1395},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNICARBATE","exact_mass":488.24,"inchikey":"FNPXMHRZILFCKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.238,"smiles":"CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016212908","spectrum_index":1396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.189,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.197,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016212909","spectrum_index":1397},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.189,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.179,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016212910","spectrum_index":1398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Belfosdil","exact_mass":548.303,"inchikey":"QTBMDDQRDDABNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.311,"smiles":"CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC","spectrum_id":"CCMSLIB00016212911","spectrum_index":1399},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Belfosdil","exact_mass":548.303,"inchikey":"QTBMDDQRDDABNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.293,"smiles":"CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC","spectrum_id":"CCMSLIB00016212912","spectrum_index":1400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Entinostat","exact_mass":376.153,"inchikey":"INVTYAOGFAGBOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.161,"smiles":"Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016212913","spectrum_index":1401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"75611-78-8","exact_mass":272.153,"inchikey":"UCEHSLHTSICLRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.161,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2)C1O","spectrum_id":"CCMSLIB00016212914","spectrum_index":1402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT7519","exact_mass":381.076,"inchikey":"OVPNQJVDAFNBDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.084,"smiles":"O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1","spectrum_id":"CCMSLIB00016212915","spectrum_index":1403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"levallorphan","exact_mass":283.194,"inchikey":"OZYUPQUCAUTOBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.202,"smiles":"C=CCN1CCC23CCCCC2C1Cc1c3cc(O)cc1","spectrum_id":"CCMSLIB00016212916","spectrum_index":1404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIMEFLINE","exact_mass":323.153,"inchikey":"ZXFQRFXLFWWKLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.16,"smiles":"COc1c(CN(C)C)c2c(cc1)c(=O)c(C)c(-c1ccccc1)o2","spectrum_id":"CCMSLIB00016212917","spectrum_index":1405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecastolol","exact_mass":483.237,"inchikey":"CGUIWXDBHIFQJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.245,"smiles":"CCCC(=O)Nc1cc(-c2ccno2)c(OCC(O)CNCCc2cc(OC)c(OC)cc2)cc1","spectrum_id":"CCMSLIB00016212918","spectrum_index":1406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.223,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.231,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016212919","spectrum_index":1407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p38 MAPK-IN-2","exact_mass":415.121,"inchikey":"IGGNAIYXGIUMQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.129,"smiles":"O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3c(F)cc(Cl)cc3)n[nH]2)CC1","spectrum_id":"CCMSLIB00016212920","spectrum_index":1408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"phenolphthalein","exact_mass":318.089,"inchikey":"KJFMBFZCATUALV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.097,"smiles":"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12","spectrum_id":"CCMSLIB00016212921","spectrum_index":1409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOLI001571","exact_mass":391.098,"inchikey":"ITPRBCDKYPSWNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.106,"smiles":"COc1ccc(Cc2cc(-c3c(O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1","spectrum_id":"CCMSLIB00016212922","spectrum_index":1410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9959714","exact_mass":554.113,"inchikey":"POKKSEKKXKAASQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.121,"smiles":"O=C(O)c1cccc(-c2nc(N3CCC(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)CC3)no2)c1","spectrum_id":"CCMSLIB00016212923","spectrum_index":1411},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KGA-2727","exact_mass":536.285,"inchikey":"MDBARDSTXONTFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.275,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1","spectrum_id":"CCMSLIB00016212924","spectrum_index":1412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KGA-2727","exact_mass":536.285,"inchikey":"MDBARDSTXONTFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.293,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1","spectrum_id":"CCMSLIB00016212925","spectrum_index":1413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denagliptin","exact_mass":373.141,"inchikey":"URRAHSMDPCMOTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.148,"smiles":"N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016212926","spectrum_index":1414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORZAFONE","exact_mass":393.065,"inchikey":"RCPMGOCZIHMTRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.073,"smiles":"CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016212927","spectrum_index":1415},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORZAFONE","exact_mass":393.065,"inchikey":"RCPMGOCZIHMTRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.054,"smiles":"CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016212928","spectrum_index":1416},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BI-44847","exact_mass":440.196,"inchikey":"AOBLNYCSGWSIPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.186,"smiles":"COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016212929","spectrum_index":1417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BI-44847","exact_mass":440.196,"inchikey":"AOBLNYCSGWSIPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.204,"smiles":"COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016212930","spectrum_index":1418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bezafibrate","exact_mass":361.108,"inchikey":"IIBYAHWJQTYFKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.116,"smiles":"CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016212931","spectrum_index":1419},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bezafibrate","exact_mass":361.108,"inchikey":"IIBYAHWJQTYFKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.098,"smiles":"CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016212932","spectrum_index":1420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2881835","exact_mass":491.247,"inchikey":"FHRWHNJJQGSCQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.254,"smiles":"CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1","spectrum_id":"CCMSLIB00016212933","spectrum_index":1421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.141,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.148,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016212934","spectrum_index":1422},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.141,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.13,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016212935","spectrum_index":1423},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNICARBATE","exact_mass":488.242,"inchikey":"FNPXMHRZILFCKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.231,"smiles":"CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016212936","spectrum_index":1424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNICARBATE","exact_mass":488.242,"inchikey":"FNPXMHRZILFCKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.249,"smiles":"CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016212937","spectrum_index":1425},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.19,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.179,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016212938","spectrum_index":1426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.19,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.198,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016212939","spectrum_index":1427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Belfosdil","exact_mass":548.304,"inchikey":"QTBMDDQRDDABNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.311,"smiles":"CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC","spectrum_id":"CCMSLIB00016212940","spectrum_index":1428},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Belfosdil","exact_mass":548.304,"inchikey":"QTBMDDQRDDABNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.293,"smiles":"CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC","spectrum_id":"CCMSLIB00016212941","spectrum_index":1429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Entinostat","exact_mass":376.154,"inchikey":"INVTYAOGFAGBOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.162,"smiles":"Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016212942","spectrum_index":1430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"75611-78-8","exact_mass":272.153,"inchikey":"UCEHSLHTSICLRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.161,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2)C1O","spectrum_id":"CCMSLIB00016212943","spectrum_index":1431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT7519","exact_mass":381.076,"inchikey":"OVPNQJVDAFNBDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.084,"smiles":"O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1","spectrum_id":"CCMSLIB00016212944","spectrum_index":1432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"levallorphan","exact_mass":283.194,"inchikey":"OZYUPQUCAUTOBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.202,"smiles":"C=CCN1CCC23CCCCC2C1Cc1c3cc(O)cc1","spectrum_id":"CCMSLIB00016212945","spectrum_index":1433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecastolol","exact_mass":483.239,"inchikey":"CGUIWXDBHIFQJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.246,"smiles":"CCCC(=O)Nc1cc(-c2ccno2)c(OCC(O)CNCCc2cc(OC)c(OC)cc2)cc1","spectrum_id":"CCMSLIB00016212946","spectrum_index":1434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.225,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.232,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016212947","spectrum_index":1435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-2881078","exact_mass":330.065,"inchikey":"SKDVMPZQJMZEAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.072,"smiles":"CC(CS(C)(=O)=O)n1ccc2c1ccc(C#N)c2C(F)(F)F","spectrum_id":"CCMSLIB00016212948","spectrum_index":1436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2881835","exact_mass":491.247,"inchikey":"FHRWHNJJQGSCQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.255,"smiles":"CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1","spectrum_id":"CCMSLIB00016212949","spectrum_index":1437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9959714","exact_mass":554.113,"inchikey":"POKKSEKKXKAASQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.12,"smiles":"O=C(O)c1cccc(-c2nc(N3CCC(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)CC3)no2)c1","spectrum_id":"CCMSLIB00016212950","spectrum_index":1438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL712340","exact_mass":503.282,"inchikey":"BHKIPHICFOJGLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.29,"smiles":"CC1(C)Cc2c(c(C3CCCCC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCCC3)n2)C(O)C1","spectrum_id":"CCMSLIB00016212951","spectrum_index":1439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KGA-2727","exact_mass":536.286,"inchikey":"MDBARDSTXONTFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.294,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1","spectrum_id":"CCMSLIB00016212953","spectrum_index":1440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIMEFLINE","exact_mass":323.153,"inchikey":"ZXFQRFXLFWWKLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.16,"smiles":"COc1c(CN(C)C)c2c(cc1)c(=O)c(C)c(-c1ccccc1)o2","spectrum_id":"CCMSLIB00016212954","spectrum_index":1441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denagliptin","exact_mass":373.141,"inchikey":"URRAHSMDPCMOTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.149,"smiles":"N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016212955","spectrum_index":1442},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORZAFONE","exact_mass":393.065,"inchikey":"RCPMGOCZIHMTRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.055,"smiles":"CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016212956","spectrum_index":1443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORZAFONE","exact_mass":393.065,"inchikey":"RCPMGOCZIHMTRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.073,"smiles":"CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016212957","spectrum_index":1444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p38 MAPK-IN-2","exact_mass":415.121,"inchikey":"IGGNAIYXGIUMQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.129,"smiles":"O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3c(F)cc(Cl)cc3)n[nH]2)CC1","spectrum_id":"CCMSLIB00016212958","spectrum_index":1445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BI-44847","exact_mass":440.196,"inchikey":"AOBLNYCSGWSIPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.204,"smiles":"COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016212959","spectrum_index":1446},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BI-44847","exact_mass":440.196,"inchikey":"AOBLNYCSGWSIPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.186,"smiles":"COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016212960","spectrum_index":1447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"phenolphthalein","exact_mass":318.089,"inchikey":"KJFMBFZCATUALV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.097,"smiles":"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12","spectrum_id":"CCMSLIB00016212961","spectrum_index":1448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bezafibrate","exact_mass":361.108,"inchikey":"IIBYAHWJQTYFKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.116,"smiles":"CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016212962","spectrum_index":1449},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bezafibrate","exact_mass":361.108,"inchikey":"IIBYAHWJQTYFKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.098,"smiles":"CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016212963","spectrum_index":1450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.141,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.149,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016212964","spectrum_index":1451},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.141,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.131,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016212965","spectrum_index":1452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOLI001571","exact_mass":391.097,"inchikey":"ITPRBCDKYPSWNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.105,"smiles":"COc1ccc(Cc2cc(-c3c(O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1","spectrum_id":"CCMSLIB00016212966","spectrum_index":1453},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNICARBATE","exact_mass":488.242,"inchikey":"FNPXMHRZILFCKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.231,"smiles":"CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016212967","spectrum_index":1454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNICARBATE","exact_mass":488.242,"inchikey":"FNPXMHRZILFCKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.25,"smiles":"CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016212968","spectrum_index":1455},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.19,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.18,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016212969","spectrum_index":1456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.19,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.198,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016212970","spectrum_index":1457},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Belfosdil","exact_mass":548.304,"inchikey":"QTBMDDQRDDABNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.294,"smiles":"CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC","spectrum_id":"CCMSLIB00016212971","spectrum_index":1458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Belfosdil","exact_mass":548.304,"inchikey":"QTBMDDQRDDABNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.312,"smiles":"CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC","spectrum_id":"CCMSLIB00016212972","spectrum_index":1459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162895","exact_mass":370.248,"inchikey":"QJELOKHPUFMIBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.255,"smiles":"Cn1nc(NCCCOc2cccc3c2CCC3N2CCCCC2)nc1N","spectrum_id":"CCMSLIB00016212973","spectrum_index":1460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LINOGLIRIDE","exact_mass":286.18,"inchikey":"OPPLDIXFHYTSSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.188,"smiles":"CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1","spectrum_id":"CCMSLIB00016212974","spectrum_index":1461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RACLOPRIDE","exact_mass":346.085,"inchikey":"WAOQONBSWFLFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.093,"smiles":"CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC","spectrum_id":"CCMSLIB00016212975","spectrum_index":1462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adiphenine","exact_mass":311.189,"inchikey":"JGOAIQNSOGZNBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016212976","spectrum_index":1463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mci 176","exact_mass":425.232,"inchikey":"WMLHIIMHGSNIAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.24,"smiles":"COc1cc(Cc2nc3c(cc(OC(C)C)cc3)c(=O)n2CCN(C)C)c(OC)cc1","spectrum_id":"CCMSLIB00016212977","spectrum_index":1464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pinolcaine","exact_mass":351.22,"inchikey":"FKFABDZLGKRECY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.228,"smiles":"CN1CCCCC1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016212978","spectrum_index":1465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meclonazepam","exact_mass":329.057,"inchikey":"LMUVYJCAFWGNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.065,"smiles":"CC1N=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)NC1=O","spectrum_id":"CCMSLIB00016212979","spectrum_index":1466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tidembersat","exact_mass":375.128,"inchikey":"NWHCDESSIHFNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.136,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1","spectrum_id":"CCMSLIB00016212980","spectrum_index":1467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RSV604","exact_mass":388.134,"inchikey":"MTPVBMVUENFFLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.142,"smiles":"O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O","spectrum_id":"CCMSLIB00016212981","spectrum_index":1468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aprepitant","exact_mass":534.15,"inchikey":"ATALOFNDEOCMKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.158,"smiles":"CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016212982","spectrum_index":1469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bardoxolone methyl","exact_mass":505.319,"inchikey":"WPTTVJLTNAWYAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.327,"smiles":"COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2","spectrum_id":"CCMSLIB00016212983","spectrum_index":1470},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flomoxef","exact_mass":496.064,"inchikey":"UHRBTBZOWWGKMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.054,"smiles":"COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21","spectrum_id":"CCMSLIB00016212984","spectrum_index":1471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flomoxef","exact_mass":496.064,"inchikey":"UHRBTBZOWWGKMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.072,"smiles":"COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21","spectrum_id":"CCMSLIB00016212985","spectrum_index":1472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4OF60VUF7O","exact_mass":389.231,"inchikey":"DNLMZBKEGBCIFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.239,"smiles":"C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1","spectrum_id":"CCMSLIB00016212986","spectrum_index":1473},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4OF60VUF7O","exact_mass":389.231,"inchikey":"DNLMZBKEGBCIFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.221,"smiles":"C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1","spectrum_id":"CCMSLIB00016212987","spectrum_index":1474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1414943-88-6","exact_mass":387.117,"inchikey":"ACWKGTGIJRCOOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.125,"smiles":"COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1","spectrum_id":"CCMSLIB00016212988","spectrum_index":1475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"colchicine","exact_mass":399.168,"inchikey":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.176,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2","spectrum_id":"CCMSLIB00016212990","spectrum_index":1476},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.263,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016212991","spectrum_index":1477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.282,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016212992","spectrum_index":1478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telomerase-IN-1","exact_mass":386.164,"inchikey":"FDXXXOGKSMENLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.172,"smiles":"COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016212993","spectrum_index":1479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iomazenil","exact_mass":411.008,"inchikey":"FRIZVHMAECRUBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.016,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3I)-n2cn1","spectrum_id":"CCMSLIB00016212994","spectrum_index":1480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TBA-354","exact_mass":436.099,"inchikey":"ZXSGSFMORAILEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.107,"smiles":"O=[N+]([O-])c1cn2CC(OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1","spectrum_id":"CCMSLIB00016212996","spectrum_index":1481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resibufogenin","exact_mass":384.23,"inchikey":"ATLJNLYIJOCWJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.238,"smiles":"CC12CCC(O)CC1CCC1C2CCC2(C)C(c3coc(=O)cc3)CC3OC312","spectrum_id":"CCMSLIB00016212997","spectrum_index":1482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8998","exact_mass":380.171,"inchikey":"IQIKXZMPPBEWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.179,"smiles":"CC(C)c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016212998","spectrum_index":1483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LINOGLIRIDE","exact_mass":286.18,"inchikey":"OPPLDIXFHYTSSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.188,"smiles":"CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1","spectrum_id":"CCMSLIB00016212999","spectrum_index":1484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tidembersat","exact_mass":375.134,"inchikey":"NWHCDESSIHFNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.142,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1","spectrum_id":"CCMSLIB00016213000","spectrum_index":1485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RACLOPRIDE","exact_mass":346.086,"inchikey":"WAOQONBSWFLFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.094,"smiles":"CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC","spectrum_id":"CCMSLIB00016213001","spectrum_index":1486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adiphenine","exact_mass":311.189,"inchikey":"JGOAIQNSOGZNBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016213002","spectrum_index":1487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mci 176","exact_mass":425.233,"inchikey":"WMLHIIMHGSNIAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.241,"smiles":"COc1cc(Cc2nc3c(cc(OC(C)C)cc3)c(=O)n2CCN(C)C)c(OC)cc1","spectrum_id":"CCMSLIB00016213003","spectrum_index":1488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pinolcaine","exact_mass":351.221,"inchikey":"FKFABDZLGKRECY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.229,"smiles":"CN1CCCCC1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016213004","spectrum_index":1489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meclonazepam","exact_mass":329.057,"inchikey":"LMUVYJCAFWGNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.065,"smiles":"CC1N=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)NC1=O","spectrum_id":"CCMSLIB00016213005","spectrum_index":1490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RSV604","exact_mass":388.134,"inchikey":"MTPVBMVUENFFLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.142,"smiles":"O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O","spectrum_id":"CCMSLIB00016213006","spectrum_index":1491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TBA-354","exact_mass":436.1,"inchikey":"ZXSGSFMORAILEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.107,"smiles":"O=[N+]([O-])c1cn2CC(OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1","spectrum_id":"CCMSLIB00016213007","spectrum_index":1492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinfamide","exact_mass":353.023,"inchikey":"SBJGFIXQRZOVTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.031,"smiles":"O=C(Oc1cc2c(cc1)N(C(=O)C(Cl)Cl)CCC2)c1ccco1","spectrum_id":"CCMSLIB00016213008","spectrum_index":1493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aprepitant","exact_mass":534.151,"inchikey":"ATALOFNDEOCMKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.159,"smiles":"CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016213009","spectrum_index":1494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8998","exact_mass":380.172,"inchikey":"IQIKXZMPPBEWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.18,"smiles":"CC(C)c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016213010","spectrum_index":1495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162895","exact_mass":370.249,"inchikey":"QJELOKHPUFMIBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.257,"smiles":"Cn1nc(NCCCOc2cccc3c2CCC3N2CCCCC2)nc1N","spectrum_id":"CCMSLIB00016213011","spectrum_index":1496},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flomoxef","exact_mass":496.064,"inchikey":"UHRBTBZOWWGKMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.054,"smiles":"COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21","spectrum_id":"CCMSLIB00016213012","spectrum_index":1497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flomoxef","exact_mass":496.064,"inchikey":"UHRBTBZOWWGKMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.072,"smiles":"COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21","spectrum_id":"CCMSLIB00016213013","spectrum_index":1498},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4OF60VUF7O","exact_mass":389.232,"inchikey":"DNLMZBKEGBCIFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.222,"smiles":"C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1","spectrum_id":"CCMSLIB00016213014","spectrum_index":1499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4OF60VUF7O","exact_mass":389.232,"inchikey":"DNLMZBKEGBCIFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.24,"smiles":"C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1","spectrum_id":"CCMSLIB00016213015","spectrum_index":1500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1414943-88-6","exact_mass":387.117,"inchikey":"ACWKGTGIJRCOOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.125,"smiles":"COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1","spectrum_id":"CCMSLIB00016213016","spectrum_index":1501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"colchicine","exact_mass":399.169,"inchikey":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.177,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2","spectrum_id":"CCMSLIB00016213017","spectrum_index":1502},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"colchicine","exact_mass":399.169,"inchikey":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.159,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2","spectrum_id":"CCMSLIB00016213018","spectrum_index":1503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160481","exact_mass":319.097,"inchikey":"IYJPTJXPJVTGRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.105,"smiles":"CC(=O)NCC1CN(c2cc(F)c(-c3ccno3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016213019","spectrum_index":1504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.282,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016213020","spectrum_index":1505},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.264,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016213021","spectrum_index":1506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telomerase-IN-1","exact_mass":386.165,"inchikey":"FDXXXOGKSMENLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.173,"smiles":"COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016213022","spectrum_index":1507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iomazenil","exact_mass":411.009,"inchikey":"FRIZVHMAECRUBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.016,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3I)-n2cn1","spectrum_id":"CCMSLIB00016213024","spectrum_index":1508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resibufogenin","exact_mass":384.231,"inchikey":"ATLJNLYIJOCWJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.239,"smiles":"CC12CCC(O)CC1CCC1C2CCC2(C)C(c3coc(=O)cc3)CC3OC312","spectrum_id":"CCMSLIB00016213025","spectrum_index":1509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lovastatin","exact_mass":404.257,"inchikey":"PCZOHLXUXFIOCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.265,"smiles":"CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21","spectrum_id":"CCMSLIB00016213026","spectrum_index":1510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bardoxolone methyl","exact_mass":505.32,"inchikey":"WPTTVJLTNAWYAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.328,"smiles":"COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2","spectrum_id":"CCMSLIB00016213027","spectrum_index":1511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162895","exact_mass":370.248,"inchikey":"QJELOKHPUFMIBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.256,"smiles":"Cn1nc(NCCCOc2cccc3c2CCC3N2CCCCC2)nc1N","spectrum_id":"CCMSLIB00016213028","spectrum_index":1512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LINOGLIRIDE","exact_mass":286.18,"inchikey":"OPPLDIXFHYTSSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.188,"smiles":"CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1","spectrum_id":"CCMSLIB00016213029","spectrum_index":1513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RACLOPRIDE","exact_mass":346.085,"inchikey":"WAOQONBSWFLFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.093,"smiles":"CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC","spectrum_id":"CCMSLIB00016213030","spectrum_index":1514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adiphenine","exact_mass":311.189,"inchikey":"JGOAIQNSOGZNBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016213031","spectrum_index":1515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mci 176","exact_mass":425.232,"inchikey":"WMLHIIMHGSNIAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.24,"smiles":"COc1cc(Cc2nc3c(cc(OC(C)C)cc3)c(=O)n2CCN(C)C)c(OC)cc1","spectrum_id":"CCMSLIB00016213032","spectrum_index":1516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meclonazepam","exact_mass":329.057,"inchikey":"LMUVYJCAFWGNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.065,"smiles":"CC1N=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)NC1=O","spectrum_id":"CCMSLIB00016213033","spectrum_index":1517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flomoxef","exact_mass":496.065,"inchikey":"UHRBTBZOWWGKMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.073,"smiles":"COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21","spectrum_id":"CCMSLIB00016213034","spectrum_index":1518},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flomoxef","exact_mass":496.065,"inchikey":"UHRBTBZOWWGKMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.055,"smiles":"COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21","spectrum_id":"CCMSLIB00016213035","spectrum_index":1519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4OF60VUF7O","exact_mass":389.232,"inchikey":"DNLMZBKEGBCIFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.239,"smiles":"C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1","spectrum_id":"CCMSLIB00016213036","spectrum_index":1520},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4OF60VUF7O","exact_mass":389.232,"inchikey":"DNLMZBKEGBCIFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.221,"smiles":"C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1","spectrum_id":"CCMSLIB00016213037","spectrum_index":1521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5alpha-Hydroxytriptolide","exact_mass":376.152,"inchikey":"OKRSVUYYCJPECG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.16,"smiles":"CC(C)C12OC1C1OC13C1(OC1CC1(O)C4=C(CCC13C)C(=O)OC4)C2O","spectrum_id":"CCMSLIB00016213038","spectrum_index":1522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1414943-88-6","exact_mass":387.117,"inchikey":"ACWKGTGIJRCOOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.125,"smiles":"COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1","spectrum_id":"CCMSLIB00016213039","spectrum_index":1523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"colchicine","exact_mass":399.169,"inchikey":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.176,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2","spectrum_id":"CCMSLIB00016213040","spectrum_index":1524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160481","exact_mass":319.097,"inchikey":"IYJPTJXPJVTGRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.105,"smiles":"CC(=O)NCC1CN(c2cc(F)c(-c3ccno3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016213042","spectrum_index":1525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.282,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016213043","spectrum_index":1526},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.264,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016213044","spectrum_index":1527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telomerase-IN-1","exact_mass":386.165,"inchikey":"FDXXXOGKSMENLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.173,"smiles":"COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016213045","spectrum_index":1528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iomazenil","exact_mass":411.008,"inchikey":"FRIZVHMAECRUBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.016,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3I)-n2cn1","spectrum_id":"CCMSLIB00016213047","spectrum_index":1529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pinolcaine","exact_mass":351.22,"inchikey":"FKFABDZLGKRECY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.228,"smiles":"CN1CCCCC1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016213048","spectrum_index":1530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tidembersat","exact_mass":375.129,"inchikey":"NWHCDESSIHFNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.136,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1","spectrum_id":"CCMSLIB00016213049","spectrum_index":1531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RSV604","exact_mass":388.134,"inchikey":"MTPVBMVUENFFLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.141,"smiles":"O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O","spectrum_id":"CCMSLIB00016213050","spectrum_index":1532},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RSV604","exact_mass":388.134,"inchikey":"MTPVBMVUENFFLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.123,"smiles":"O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O","spectrum_id":"CCMSLIB00016213051","spectrum_index":1533},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TBA-354","exact_mass":436.1,"inchikey":"ZXSGSFMORAILEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.09,"smiles":"O=[N+]([O-])c1cn2CC(OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1","spectrum_id":"CCMSLIB00016213052","spectrum_index":1534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TBA-354","exact_mass":436.1,"inchikey":"ZXSGSFMORAILEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.108,"smiles":"O=[N+]([O-])c1cn2CC(OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1","spectrum_id":"CCMSLIB00016213053","spectrum_index":1535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resibufogenin","exact_mass":384.23,"inchikey":"ATLJNLYIJOCWJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.238,"smiles":"CC12CCC(O)CC1CCC1C2CCC2(C)C(c3coc(=O)cc3)CC3OC312","spectrum_id":"CCMSLIB00016213054","spectrum_index":1536},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinfamide","exact_mass":353.023,"inchikey":"SBJGFIXQRZOVTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.012,"smiles":"O=C(Oc1cc2c(cc1)N(C(=O)C(Cl)Cl)CCC2)c1ccco1","spectrum_id":"CCMSLIB00016213055","spectrum_index":1537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aprepitant","exact_mass":534.151,"inchikey":"ATALOFNDEOCMKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.159,"smiles":"CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016213056","spectrum_index":1538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8998","exact_mass":380.172,"inchikey":"IQIKXZMPPBEWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.18,"smiles":"CC(C)c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016213057","spectrum_index":1539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prostaglandin J2","exact_mass":334.213,"inchikey":"UQOQENZZLBSFKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.221,"smiles":"CCCCCC(O)C=CC1C(=O)C=CC1CC=CCCCC(=O)O","spectrum_id":"CCMSLIB00016213059","spectrum_index":1540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lovastatin","exact_mass":404.256,"inchikey":"PCZOHLXUXFIOCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.264,"smiles":"CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21","spectrum_id":"CCMSLIB00016213060","spectrum_index":1541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aleplasinin","exact_mass":425.199,"inchikey":"HSXLMAFNWCSZGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.207,"smiles":"Cc1cc(-c2cc3c(cc2)n(Cc2ccc(C(C)(C)C)cc2)cc3C(=O)C(=O)O)ccc1","spectrum_id":"CCMSLIB00016213061","spectrum_index":1542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bardoxolone methyl","exact_mass":505.32,"inchikey":"WPTTVJLTNAWYAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.327,"smiles":"COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2","spectrum_id":"CCMSLIB00016213062","spectrum_index":1543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"racemic-Timolol","exact_mass":316.157,"inchikey":"BLJRIMJGRPQVNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.165,"smiles":"CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1","spectrum_id":"CCMSLIB00016213063","spectrum_index":1544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6307307","exact_mass":422.198,"inchikey":"JARRYTSQOHKAQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.206,"smiles":"CCOP(=O)(OCC)C(CNc1c(C)nc(C)cc1)c1cc(OC)c(O)c(C)c1","spectrum_id":"CCMSLIB00016213064","spectrum_index":1545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"noscapine","exact_mass":413.148,"inchikey":"AKNNEGZIBPJZJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.156,"smiles":"COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O","spectrum_id":"CCMSLIB00016213065","spectrum_index":1546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itacitinib","exact_mass":553.197,"inchikey":"KTBSXLIQKWEBRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.204,"smiles":"N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1","spectrum_id":"CCMSLIB00016213066","spectrum_index":1547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12436850","exact_mass":291.093,"inchikey":"CBFMZONOKPALRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.101,"smiles":"CNCCC(Oc1cccc2c1OCO2)c1cccs1","spectrum_id":"CCMSLIB00016213067","spectrum_index":1548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tianeptine","exact_mass":436.123,"inchikey":"JICJBGPOMZQUBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.131,"smiles":"CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O","spectrum_id":"CCMSLIB00016213068","spectrum_index":1549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rosaramicin","exact_mass":581.355,"inchikey":"IUPCWCLVECYZRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.362,"smiles":"CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C","spectrum_id":"CCMSLIB00016213069","spectrum_index":1550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarpogrelate","exact_mass":429.216,"inchikey":"FFYNAVGJSYHHFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.223,"smiles":"COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1","spectrum_id":"CCMSLIB00016213070","spectrum_index":1551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-91296","exact_mass":390.158,"inchikey":"WFPXOWCKXUEKCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.166,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OCc4ccccc4)ccc3)c2c1COC","spectrum_id":"CCMSLIB00016213071","spectrum_index":1552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE IV-IN-1","exact_mass":386.151,"inchikey":"BVRVGGHTZPRZDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.159,"smiles":"COc1c(OC2CCCC2)cc(Cn2c(C)nc3c(C)nc(Cl)nc32)cc1","spectrum_id":"CCMSLIB00016213072","spectrum_index":1553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitrofenac","exact_mass":412.059,"inchikey":"CQVHWLHWUZRTQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.067,"smiles":"O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCO[N+](=O)[O-]","spectrum_id":"CCMSLIB00016213073","spectrum_index":1554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flazalone","exact_mass":331.139,"inchikey":"PPQZABOURJVKNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.147,"smiles":"CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1","spectrum_id":"CCMSLIB00016213074","spectrum_index":1555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RANOLAZINE","exact_mass":427.248,"inchikey":"XKLMZUWKNUAPSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.256,"smiles":"COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1","spectrum_id":"CCMSLIB00016213075","spectrum_index":1556},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RANOLAZINE","exact_mass":427.247,"inchikey":"XKLMZUWKNUAPSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.237,"smiles":"COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1","spectrum_id":"CCMSLIB00016213076","spectrum_index":1557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9379721","exact_mass":395.165,"inchikey":"CDSXVZDXGVYHLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.172,"smiles":"O=C(CC1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)C1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016213077","spectrum_index":1558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY127093B racemate","exact_mass":424.212,"inchikey":"JBTJXXDPSJKBRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.219,"smiles":"COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1","spectrum_id":"CCMSLIB00016213078","spectrum_index":1559},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-2110 free base","exact_mass":489.263,"inchikey":"KRKZTSDKJPIHBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.253,"smiles":"CNC(=O)c1cc2c(cc1)ccn2C1CCN(CCc2c(OC)ccc3c2OC(C)(C)CC3=O)CC1","spectrum_id":"CCMSLIB00016213080","spectrum_index":1560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-2110 free base","exact_mass":489.263,"inchikey":"KRKZTSDKJPIHBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.271,"smiles":"CNC(=O)c1cc2c(cc1)ccn2C1CCN(CCc2c(OC)ccc3c2OC(C)(C)CC3=O)CC1","spectrum_id":"CCMSLIB00016213081","spectrum_index":1561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-ROSCOVITINE","exact_mass":354.217,"inchikey":"BTIHMVBBUGXLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.225,"smiles":"CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1","spectrum_id":"CCMSLIB00016213082","spectrum_index":1562},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Populin","exact_mass":390.132,"inchikey":"HHSKNLJWHGXWPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.122,"smiles":"O=C(OCC1OC(Oc2ccccc2CO)C(O)C(O)C1O)c1ccccc1","spectrum_id":"CCMSLIB00016213083","spectrum_index":1563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RU-32514","exact_mass":307.132,"inchikey":"AOPXWEKLKULIEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.14,"smiles":"COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCCC2","spectrum_id":"CCMSLIB00016213084","spectrum_index":1564},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fedovapagon","exact_mass":462.263,"inchikey":"RUOLFWZIFNQQGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.253,"smiles":"Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213086","spectrum_index":1565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fedovapagon","exact_mass":462.263,"inchikey":"RUOLFWZIFNQQGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.271,"smiles":"Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213087","spectrum_index":1566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214212-39-2","exact_mass":418.248,"inchikey":"UZMWVMXNKZSFIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.256,"smiles":"O=C(Cn1c2ccccc2c2c(N3CCCC3)nc(N3CCCC3)nc21)N1CCCC1","spectrum_id":"CCMSLIB00016213088","spectrum_index":1567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9769489","exact_mass":382.226,"inchikey":"VHIJFTXYGDWRBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.234,"smiles":"CCOC(=O)C(C)(C)CCCOc1cc2c(cc1)CCC(c1nccn1C)=C2","spectrum_id":"CCMSLIB00016213089","spectrum_index":1568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130064-18-5","exact_mass":411.221,"inchikey":"DBHGMZQRJDUFGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.228,"smiles":"C1=C(c2ccccc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc12","spectrum_id":"CCMSLIB00016213090","spectrum_index":1569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04418948","exact_mass":409.132,"inchikey":"LWJGMYMNSNVCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.14,"smiles":"COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2","spectrum_id":"CCMSLIB00016213091","spectrum_index":1570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxabolone cipionate","exact_mass":414.278,"inchikey":"KHKDIUPVDIEHAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.286,"smiles":"CC12CCC3C4CCC(=O)C(O)=C4CCC3C1CCC2OC(=O)CCC1CCCC1","spectrum_id":"CCMSLIB00016213092","spectrum_index":1571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6307307","exact_mass":422.198,"inchikey":"JARRYTSQOHKAQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.206,"smiles":"CCOP(=O)(OCC)C(CNc1c(C)nc(C)cc1)c1cc(OC)c(O)c(C)c1","spectrum_id":"CCMSLIB00016213093","spectrum_index":1572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itacitinib","exact_mass":553.196,"inchikey":"KTBSXLIQKWEBRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.204,"smiles":"N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1","spectrum_id":"CCMSLIB00016213094","spectrum_index":1573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-2110 free base","exact_mass":489.264,"inchikey":"KRKZTSDKJPIHBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.271,"smiles":"CNC(=O)c1cc2c(cc1)ccn2C1CCN(CCc2c(OC)ccc3c2OC(C)(C)CC3=O)CC1","spectrum_id":"CCMSLIB00016213095","spectrum_index":1574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tianeptine","exact_mass":436.123,"inchikey":"JICJBGPOMZQUBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.131,"smiles":"CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O","spectrum_id":"CCMSLIB00016213096","spectrum_index":1575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rosaramicin","exact_mass":581.356,"inchikey":"IUPCWCLVECYZRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.363,"smiles":"CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C","spectrum_id":"CCMSLIB00016213097","spectrum_index":1576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarpogrelate","exact_mass":429.216,"inchikey":"FFYNAVGJSYHHFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.224,"smiles":"COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1","spectrum_id":"CCMSLIB00016213098","spectrum_index":1577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130064-18-5","exact_mass":411.221,"inchikey":"DBHGMZQRJDUFGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.229,"smiles":"C1=C(c2ccccc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc12","spectrum_id":"CCMSLIB00016213099","spectrum_index":1578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-91296","exact_mass":390.159,"inchikey":"WFPXOWCKXUEKCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.166,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OCc4ccccc4)ccc3)c2c1COC","spectrum_id":"CCMSLIB00016213100","spectrum_index":1579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Feprazone","exact_mass":320.154,"inchikey":"RBBWCVQDXDFISW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.161,"smiles":"CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016213101","spectrum_index":1580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitrofenac","exact_mass":412.06,"inchikey":"CQVHWLHWUZRTQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.068,"smiles":"O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCO[N+](=O)[O-]","spectrum_id":"CCMSLIB00016213102","spectrum_index":1581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"racemic-Timolol","exact_mass":316.157,"inchikey":"BLJRIMJGRPQVNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.165,"smiles":"CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1","spectrum_id":"CCMSLIB00016213103","spectrum_index":1582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"noscapine","exact_mass":413.148,"inchikey":"AKNNEGZIBPJZJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.156,"smiles":"COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O","spectrum_id":"CCMSLIB00016213104","spectrum_index":1583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flazalone","exact_mass":331.139,"inchikey":"PPQZABOURJVKNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.147,"smiles":"CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1","spectrum_id":"CCMSLIB00016213105","spectrum_index":1584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12436850","exact_mass":291.094,"inchikey":"CBFMZONOKPALRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.102,"smiles":"CNCCC(Oc1cccc2c1OCO2)c1cccs1","spectrum_id":"CCMSLIB00016213106","spectrum_index":1585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RANOLAZINE","exact_mass":427.248,"inchikey":"XKLMZUWKNUAPSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.256,"smiles":"COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1","spectrum_id":"CCMSLIB00016213107","spectrum_index":1586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9379721","exact_mass":395.165,"inchikey":"CDSXVZDXGVYHLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.173,"smiles":"O=C(CC1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)C1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016213108","spectrum_index":1587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY127093B racemate","exact_mass":424.212,"inchikey":"JBTJXXDPSJKBRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.22,"smiles":"COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1","spectrum_id":"CCMSLIB00016213109","spectrum_index":1588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-ROSCOVITINE","exact_mass":354.218,"inchikey":"BTIHMVBBUGXLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.225,"smiles":"CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1","spectrum_id":"CCMSLIB00016213111","spectrum_index":1589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RU-32514","exact_mass":307.132,"inchikey":"AOPXWEKLKULIEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.14,"smiles":"COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCCC2","spectrum_id":"CCMSLIB00016213113","spectrum_index":1590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fedovapagon","exact_mass":462.264,"inchikey":"RUOLFWZIFNQQGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.271,"smiles":"Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213114","spectrum_index":1591},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fedovapagon","exact_mass":462.263,"inchikey":"RUOLFWZIFNQQGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.253,"smiles":"Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213115","spectrum_index":1592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214212-39-2","exact_mass":418.248,"inchikey":"UZMWVMXNKZSFIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.256,"smiles":"O=C(Cn1c2ccccc2c2c(N3CCCC3)nc(N3CCCC3)nc21)N1CCCC1","spectrum_id":"CCMSLIB00016213116","spectrum_index":1593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9769489","exact_mass":382.226,"inchikey":"VHIJFTXYGDWRBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.234,"smiles":"CCOC(=O)C(C)(C)CCCOc1cc2c(cc1)CCC(c1nccn1C)=C2","spectrum_id":"CCMSLIB00016213117","spectrum_index":1594},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04418948","exact_mass":409.133,"inchikey":"LWJGMYMNSNVCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.13,"smiles":"COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2","spectrum_id":"CCMSLIB00016213118","spectrum_index":1595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04418948","exact_mass":409.133,"inchikey":"LWJGMYMNSNVCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.141,"smiles":"COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2","spectrum_id":"CCMSLIB00016213119","spectrum_index":1596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE IV-IN-1","exact_mass":386.152,"inchikey":"BVRVGGHTZPRZDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.16,"smiles":"COc1c(OC2CCCC2)cc(Cn2c(C)nc3c(C)nc(Cl)nc32)cc1","spectrum_id":"CCMSLIB00016213120","spectrum_index":1597},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darusentan","exact_mass":410.148,"inchikey":"FEJVSJIALLTFRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.138,"smiles":"COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1","spectrum_id":"CCMSLIB00016213121","spectrum_index":1598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darusentan","exact_mass":410.148,"inchikey":"FEJVSJIALLTFRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.156,"smiles":"COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1","spectrum_id":"CCMSLIB00016213122","spectrum_index":1599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxabolone cipionate","exact_mass":414.278,"inchikey":"KHKDIUPVDIEHAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.286,"smiles":"CC12CCC3C4CCC(=O)C(O)=C4CCC3C1CCC2OC(=O)CCC1CCCC1","spectrum_id":"CCMSLIB00016213123","spectrum_index":1600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"racemic-Timolol","exact_mass":316.157,"inchikey":"BLJRIMJGRPQVNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.165,"smiles":"CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1","spectrum_id":"CCMSLIB00016213124","spectrum_index":1601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6307307","exact_mass":422.198,"inchikey":"JARRYTSQOHKAQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.206,"smiles":"CCOP(=O)(OCC)C(CNc1c(C)nc(C)cc1)c1cc(OC)c(O)c(C)c1","spectrum_id":"CCMSLIB00016213125","spectrum_index":1602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tianeptine","exact_mass":436.122,"inchikey":"JICJBGPOMZQUBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.13,"smiles":"CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O","spectrum_id":"CCMSLIB00016213126","spectrum_index":1603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-2110 free base","exact_mass":489.262,"inchikey":"KRKZTSDKJPIHBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.27,"smiles":"CNC(=O)c1cc2c(cc1)ccn2C1CCN(CCc2c(OC)ccc3c2OC(C)(C)CC3=O)CC1","spectrum_id":"CCMSLIB00016213127","spectrum_index":1604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rosaramicin","exact_mass":581.356,"inchikey":"IUPCWCLVECYZRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.364,"smiles":"CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C","spectrum_id":"CCMSLIB00016213128","spectrum_index":1605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarpogrelate","exact_mass":429.216,"inchikey":"FFYNAVGJSYHHFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.223,"smiles":"COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1","spectrum_id":"CCMSLIB00016213129","spectrum_index":1606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130064-18-5","exact_mass":411.22,"inchikey":"DBHGMZQRJDUFGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.228,"smiles":"C1=C(c2ccccc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc12","spectrum_id":"CCMSLIB00016213130","spectrum_index":1607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-91296","exact_mass":390.158,"inchikey":"WFPXOWCKXUEKCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.166,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OCc4ccccc4)ccc3)c2c1COC","spectrum_id":"CCMSLIB00016213131","spectrum_index":1608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitrofenac","exact_mass":412.059,"inchikey":"CQVHWLHWUZRTQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.067,"smiles":"O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCO[N+](=O)[O-]","spectrum_id":"CCMSLIB00016213132","spectrum_index":1609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"noscapine","exact_mass":413.148,"inchikey":"AKNNEGZIBPJZJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.156,"smiles":"COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O","spectrum_id":"CCMSLIB00016213133","spectrum_index":1610},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"noscapine","exact_mass":413.146,"inchikey":"AKNNEGZIBPJZJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.136,"smiles":"COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O","spectrum_id":"CCMSLIB00016213134","spectrum_index":1611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itacitinib","exact_mass":553.196,"inchikey":"KTBSXLIQKWEBRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.204,"smiles":"N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1","spectrum_id":"CCMSLIB00016213135","spectrum_index":1612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flazalone","exact_mass":331.138,"inchikey":"PPQZABOURJVKNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.146,"smiles":"CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1","spectrum_id":"CCMSLIB00016213136","spectrum_index":1613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12436850","exact_mass":291.092,"inchikey":"CBFMZONOKPALRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.1,"smiles":"CNCCC(Oc1cccc2c1OCO2)c1cccs1","spectrum_id":"CCMSLIB00016213137","spectrum_index":1614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RANOLAZINE","exact_mass":427.248,"inchikey":"XKLMZUWKNUAPSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.256,"smiles":"COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1","spectrum_id":"CCMSLIB00016213138","spectrum_index":1615},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RANOLAZINE","exact_mass":427.247,"inchikey":"XKLMZUWKNUAPSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.237,"smiles":"COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1","spectrum_id":"CCMSLIB00016213139","spectrum_index":1616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9379721","exact_mass":395.164,"inchikey":"CDSXVZDXGVYHLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.172,"smiles":"O=C(CC1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)C1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016213140","spectrum_index":1617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY127093B racemate","exact_mass":424.212,"inchikey":"JBTJXXDPSJKBRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.219,"smiles":"COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1","spectrum_id":"CCMSLIB00016213142","spectrum_index":1618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-ROSCOVITINE","exact_mass":354.217,"inchikey":"BTIHMVBBUGXLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.225,"smiles":"CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1","spectrum_id":"CCMSLIB00016213143","spectrum_index":1619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RU-32514","exact_mass":307.132,"inchikey":"AOPXWEKLKULIEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.14,"smiles":"COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCCC2","spectrum_id":"CCMSLIB00016213144","spectrum_index":1620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fedovapagon","exact_mass":462.263,"inchikey":"RUOLFWZIFNQQGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.271,"smiles":"Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213146","spectrum_index":1621},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fedovapagon","exact_mass":462.262,"inchikey":"RUOLFWZIFNQQGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.252,"smiles":"Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213147","spectrum_index":1622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214212-39-2","exact_mass":418.249,"inchikey":"UZMWVMXNKZSFIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.256,"smiles":"O=C(Cn1c2ccccc2c2c(N3CCCC3)nc(N3CCCC3)nc21)N1CCCC1","spectrum_id":"CCMSLIB00016213148","spectrum_index":1623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9769489","exact_mass":382.226,"inchikey":"VHIJFTXYGDWRBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.234,"smiles":"CCOC(=O)C(C)(C)CCCOc1cc2c(cc1)CCC(c1nccn1C)=C2","spectrum_id":"CCMSLIB00016213149","spectrum_index":1624},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04418948","exact_mass":409.133,"inchikey":"LWJGMYMNSNVCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.13,"smiles":"COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2","spectrum_id":"CCMSLIB00016213150","spectrum_index":1625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04418948","exact_mass":409.133,"inchikey":"LWJGMYMNSNVCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.141,"smiles":"COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2","spectrum_id":"CCMSLIB00016213151","spectrum_index":1626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE IV-IN-1","exact_mass":386.151,"inchikey":"BVRVGGHTZPRZDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.159,"smiles":"COc1c(OC2CCCC2)cc(Cn2c(C)nc3c(C)nc(Cl)nc32)cc1","spectrum_id":"CCMSLIB00016213152","spectrum_index":1627},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darusentan","exact_mass":410.148,"inchikey":"FEJVSJIALLTFRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.138,"smiles":"COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1","spectrum_id":"CCMSLIB00016213153","spectrum_index":1628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darusentan","exact_mass":410.148,"inchikey":"FEJVSJIALLTFRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.156,"smiles":"COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1","spectrum_id":"CCMSLIB00016213154","spectrum_index":1629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxabolone cipionate","exact_mass":414.277,"inchikey":"KHKDIUPVDIEHAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.285,"smiles":"CC12CCC3C4CCC(=O)C(O)=C4CCC3C1CCC2OC(=O)CCC1CCCC1","spectrum_id":"CCMSLIB00016213155","spectrum_index":1630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"strychnine","exact_mass":334.169,"inchikey":"QMGVPVSNSZLJIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.176,"smiles":"O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46","spectrum_id":"CCMSLIB00016213156","spectrum_index":1631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Toborinone","exact_mass":384.168,"inchikey":"BYKYPZBCMBEEGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.176,"smiles":"COc1c(OC)cc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)cc1","spectrum_id":"CCMSLIB00016213157","spectrum_index":1632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143690-42-0","exact_mass":358.153,"inchikey":"WLVASKVDVJJUEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.161,"smiles":"Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1","spectrum_id":"CCMSLIB00016213158","spectrum_index":1633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DPI-125","exact_mass":342.177,"inchikey":"FMBWMNKYNXVKPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.185,"smiles":"C=CCN1CC(C)N(C(c2cscc2)c2cc(O)ccc2)CC1C","spectrum_id":"CCMSLIB00016213159","spectrum_index":1634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arrhythmias-Targeting Compound 1","exact_mass":384.253,"inchikey":"KZOCHEDMAHPYCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.261,"smiles":"CC(C)(C)C(=O)CN1CC2CN(CCCNc3ccc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016213160","spectrum_index":1635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"101387-97-7","exact_mass":395.167,"inchikey":"RUTMNCYLHDVUCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.175,"smiles":"COc1c(C)c(CSc2nc3c(cc4c(c3)C(C)(C)C(=O)C4(C)C)[nH]2)ncc1","spectrum_id":"CCMSLIB00016213161","spectrum_index":1636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cyamemazine","exact_mass":323.146,"inchikey":"SLFGIOIONGJGRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.154,"smiles":"CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2","spectrum_id":"CCMSLIB00016213162","spectrum_index":1637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Org-9935","exact_mass":304.088,"inchikey":"KIYDKXDCNSPKQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.096,"smiles":"COc1c(OC)cc2sc(C3=NNC(=O)CC3C)cc2c1","spectrum_id":"CCMSLIB00016213163","spectrum_index":1638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camylofin","exact_mass":320.247,"inchikey":"RYOOHIUJEJZCFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.255,"smiles":"CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1","spectrum_id":"CCMSLIB00016213164","spectrum_index":1639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ansoxetine","exact_mass":399.184,"inchikey":"JDQWJVUVMKPZLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.192,"smiles":"CN(C)CCC(Oc1cc2c(cc1)oc(-c1ccccc1)cc2=O)c1ccccc1","spectrum_id":"CCMSLIB00016213165","spectrum_index":1640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB236057","exact_mass":534.263,"inchikey":"WXAKEEQOWUHGCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.271,"smiles":"CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3nnc(C)o3)cc2)cc1","spectrum_id":"CCMSLIB00016213166","spectrum_index":1641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxiconazole","exact_mass":426.982,"inchikey":"QRJJEGAJXVEBNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.989,"smiles":"Clc1cc(Cl)c(CON=C(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016213167","spectrum_index":1642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupintrivir","exact_mass":598.28,"inchikey":"CAYJBRBGZBCZKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.288,"smiles":"CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016213168","spectrum_index":1643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ontazolast","exact_mass":335.2,"inchikey":"RVXKHAITGKBBAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.208,"smiles":"Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2","spectrum_id":"CCMSLIB00016213169","spectrum_index":1644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apoptozole","exact_mass":625.179,"inchikey":"ZIMMTPFXOMAJTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.187,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1","spectrum_id":"CCMSLIB00016213170","spectrum_index":1645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.185,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.193,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016213171","spectrum_index":1646},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.185,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.175,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016213172","spectrum_index":1647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL6666","exact_mass":428.173,"inchikey":"WJHBDAIAIDOONY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.181,"smiles":"CN(C)C(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1","spectrum_id":"CCMSLIB00016213173","spectrum_index":1648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162884","exact_mass":440.186,"inchikey":"WNBIMQAEDMFUHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.194,"smiles":"Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016213176","spectrum_index":1649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remimazolam","exact_mass":438.069,"inchikey":"CYHWMBVXXDIZNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.077,"smiles":"COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)-n2c(C)cnc12","spectrum_id":"CCMSLIB00016213177","spectrum_index":1650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candesartan","exact_mass":440.16,"inchikey":"HTQMVQVXFRQIKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.168,"smiles":"CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016213179","spectrum_index":1651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.235,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016213180","spectrum_index":1652},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.217,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016213181","spectrum_index":1653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levonantradol","exact_mass":437.257,"inchikey":"FFVXQGMUHIJQAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.265,"smiles":"CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1C1CC(O)CCC1C(C)N2","spectrum_id":"CCMSLIB00016213183","spectrum_index":1654},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"W54011","exact_mass":456.278,"inchikey":"DVYASSBBADJRAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.268,"smiles":"COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016213184","spectrum_index":1655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"W54011","exact_mass":456.279,"inchikey":"DVYASSBBADJRAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.286,"smiles":"COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016213185","spectrum_index":1656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Toborinone","exact_mass":384.169,"inchikey":"BYKYPZBCMBEEGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.177,"smiles":"COc1c(OC)cc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)cc1","spectrum_id":"CCMSLIB00016213186","spectrum_index":1657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143690-42-0","exact_mass":358.153,"inchikey":"WLVASKVDVJJUEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.161,"smiles":"Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1","spectrum_id":"CCMSLIB00016213187","spectrum_index":1658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DPI-125","exact_mass":342.177,"inchikey":"FMBWMNKYNXVKPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.185,"smiles":"C=CCN1CC(C)N(C(c2cscc2)c2cc(O)ccc2)CC1C","spectrum_id":"CCMSLIB00016213188","spectrum_index":1659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arrhythmias-Targeting Compound 1","exact_mass":384.253,"inchikey":"KZOCHEDMAHPYCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.261,"smiles":"CC(C)(C)C(=O)CN1CC2CN(CCCNc3ccc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016213189","spectrum_index":1660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"101387-97-7","exact_mass":395.167,"inchikey":"RUTMNCYLHDVUCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.175,"smiles":"COc1c(C)c(CSc2nc3c(cc4c(c3)C(C)(C)C(=O)C4(C)C)[nH]2)ncc1","spectrum_id":"CCMSLIB00016213190","spectrum_index":1661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cyamemazine","exact_mass":323.146,"inchikey":"SLFGIOIONGJGRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.154,"smiles":"CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2","spectrum_id":"CCMSLIB00016213191","spectrum_index":1662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camylofin","exact_mass":320.247,"inchikey":"RYOOHIUJEJZCFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.255,"smiles":"CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1","spectrum_id":"CCMSLIB00016213192","spectrum_index":1663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ansoxetine","exact_mass":399.184,"inchikey":"JDQWJVUVMKPZLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.192,"smiles":"CN(C)CCC(Oc1cc2c(cc1)oc(-c1ccccc1)cc2=O)c1ccccc1","spectrum_id":"CCMSLIB00016213193","spectrum_index":1664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB236057","exact_mass":534.263,"inchikey":"WXAKEEQOWUHGCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.271,"smiles":"CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3nnc(C)o3)cc2)cc1","spectrum_id":"CCMSLIB00016213194","spectrum_index":1665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxiconazole","exact_mass":426.982,"inchikey":"QRJJEGAJXVEBNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.989,"smiles":"Clc1cc(Cl)c(CON=C(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016213195","spectrum_index":1666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupintrivir","exact_mass":598.28,"inchikey":"CAYJBRBGZBCZKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.288,"smiles":"CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016213196","spectrum_index":1667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apoptozole","exact_mass":625.18,"inchikey":"ZIMMTPFXOMAJTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.187,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1","spectrum_id":"CCMSLIB00016213197","spectrum_index":1668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levonantradol","exact_mass":437.257,"inchikey":"FFVXQGMUHIJQAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.265,"smiles":"CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1C1CC(O)CCC1C(C)N2","spectrum_id":"CCMSLIB00016213198","spectrum_index":1669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"strychnine","exact_mass":334.169,"inchikey":"QMGVPVSNSZLJIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.176,"smiles":"O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46","spectrum_id":"CCMSLIB00016213199","spectrum_index":1670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.185,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.192,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016213200","spectrum_index":1671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL6666","exact_mass":428.173,"inchikey":"WJHBDAIAIDOONY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.181,"smiles":"CN(C)C(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1","spectrum_id":"CCMSLIB00016213201","spectrum_index":1672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162884","exact_mass":440.186,"inchikey":"WNBIMQAEDMFUHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.194,"smiles":"Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016213202","spectrum_index":1673},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162884","exact_mass":440.186,"inchikey":"WNBIMQAEDMFUHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.176,"smiles":"Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016213203","spectrum_index":1674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remimazolam","exact_mass":438.07,"inchikey":"CYHWMBVXXDIZNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.078,"smiles":"COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)-n2c(C)cnc12","spectrum_id":"CCMSLIB00016213205","spectrum_index":1675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Org-9935","exact_mass":304.088,"inchikey":"KIYDKXDCNSPKQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.096,"smiles":"COc1c(OC)cc2sc(C3=NNC(=O)CC3C)cc2c1","spectrum_id":"CCMSLIB00016213206","spectrum_index":1676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candesartan","exact_mass":440.16,"inchikey":"HTQMVQVXFRQIKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.168,"smiles":"CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016213207","spectrum_index":1677},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.217,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016213208","spectrum_index":1678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.235,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016213209","spectrum_index":1679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ontazolast","exact_mass":335.2,"inchikey":"RVXKHAITGKBBAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.208,"smiles":"Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2","spectrum_id":"CCMSLIB00016213210","spectrum_index":1680},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zafirlukast","exact_mass":575.209,"inchikey":"YEEZWCHGZNKEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.199,"smiles":"COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016213211","spectrum_index":1681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zafirlukast","exact_mass":575.209,"inchikey":"YEEZWCHGZNKEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.217,"smiles":"COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016213212","spectrum_index":1682},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"W54011","exact_mass":456.278,"inchikey":"DVYASSBBADJRAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.268,"smiles":"COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016213213","spectrum_index":1683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"W54011","exact_mass":456.278,"inchikey":"DVYASSBBADJRAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.286,"smiles":"COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016213214","spectrum_index":1684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"strychnine","exact_mass":334.169,"inchikey":"QMGVPVSNSZLJIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.177,"smiles":"O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46","spectrum_id":"CCMSLIB00016213215","spectrum_index":1685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Toborinone","exact_mass":384.169,"inchikey":"BYKYPZBCMBEEGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.177,"smiles":"COc1c(OC)cc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)cc1","spectrum_id":"CCMSLIB00016213216","spectrum_index":1686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143690-42-0","exact_mass":358.154,"inchikey":"WLVASKVDVJJUEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.161,"smiles":"Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1","spectrum_id":"CCMSLIB00016213217","spectrum_index":1687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.185,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.192,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016213218","spectrum_index":1688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL6666","exact_mass":428.174,"inchikey":"WJHBDAIAIDOONY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.181,"smiles":"CN(C)C(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1","spectrum_id":"CCMSLIB00016213219","spectrum_index":1689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DPI-125","exact_mass":342.177,"inchikey":"FMBWMNKYNXVKPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.185,"smiles":"C=CCN1CC(C)N(C(c2cscc2)c2cc(O)ccc2)CC1C","spectrum_id":"CCMSLIB00016213220","spectrum_index":1690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arrhythmias-Targeting Compound 1","exact_mass":384.253,"inchikey":"KZOCHEDMAHPYCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.261,"smiles":"CC(C)(C)C(=O)CN1CC2CN(CCCNc3ccc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016213221","spectrum_index":1691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"101387-97-7","exact_mass":395.167,"inchikey":"RUTMNCYLHDVUCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.175,"smiles":"COc1c(C)c(CSc2nc3c(cc4c(c3)C(C)(C)C(=O)C4(C)C)[nH]2)ncc1","spectrum_id":"CCMSLIB00016213222","spectrum_index":1692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cyamemazine","exact_mass":323.146,"inchikey":"SLFGIOIONGJGRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.154,"smiles":"CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2","spectrum_id":"CCMSLIB00016213223","spectrum_index":1693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Org-9935","exact_mass":304.089,"inchikey":"KIYDKXDCNSPKQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.096,"smiles":"COc1c(OC)cc2sc(C3=NNC(=O)CC3C)cc2c1","spectrum_id":"CCMSLIB00016213224","spectrum_index":1694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camylofin","exact_mass":320.247,"inchikey":"RYOOHIUJEJZCFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.255,"smiles":"CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1","spectrum_id":"CCMSLIB00016213225","spectrum_index":1695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ansoxetine","exact_mass":399.184,"inchikey":"JDQWJVUVMKPZLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.192,"smiles":"CN(C)CCC(Oc1cc2c(cc1)oc(-c1ccccc1)cc2=O)c1ccccc1","spectrum_id":"CCMSLIB00016213226","spectrum_index":1696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB236057","exact_mass":534.264,"inchikey":"WXAKEEQOWUHGCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.272,"smiles":"CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3nnc(C)o3)cc2)cc1","spectrum_id":"CCMSLIB00016213227","spectrum_index":1697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxiconazole","exact_mass":426.981,"inchikey":"QRJJEGAJXVEBNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.989,"smiles":"Clc1cc(Cl)c(CON=C(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016213228","spectrum_index":1698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupintrivir","exact_mass":598.28,"inchikey":"CAYJBRBGZBCZKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.288,"smiles":"CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016213229","spectrum_index":1699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apoptozole","exact_mass":625.18,"inchikey":"ZIMMTPFXOMAJTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.188,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1","spectrum_id":"CCMSLIB00016213230","spectrum_index":1700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162884","exact_mass":440.187,"inchikey":"WNBIMQAEDMFUHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.194,"smiles":"Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016213231","spectrum_index":1701},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remimazolam","exact_mass":438.069,"inchikey":"CYHWMBVXXDIZNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.059,"smiles":"COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)-n2c(C)cnc12","spectrum_id":"CCMSLIB00016213233","spectrum_index":1702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remimazolam","exact_mass":438.069,"inchikey":"CYHWMBVXXDIZNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.077,"smiles":"COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)-n2c(C)cnc12","spectrum_id":"CCMSLIB00016213234","spectrum_index":1703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candesartan","exact_mass":440.16,"inchikey":"HTQMVQVXFRQIKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.168,"smiles":"CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016213236","spectrum_index":1704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.235,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016213237","spectrum_index":1705},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.217,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016213238","spectrum_index":1706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ontazolast","exact_mass":335.2,"inchikey":"RVXKHAITGKBBAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.208,"smiles":"Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2","spectrum_id":"CCMSLIB00016213240","spectrum_index":1707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levonantradol","exact_mass":437.257,"inchikey":"FFVXQGMUHIJQAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.264,"smiles":"CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1C1CC(O)CCC1C(C)N2","spectrum_id":"CCMSLIB00016213241","spectrum_index":1708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zafirlukast","exact_mass":575.209,"inchikey":"YEEZWCHGZNKEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.217,"smiles":"COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016213242","spectrum_index":1709},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zafirlukast","exact_mass":575.209,"inchikey":"YEEZWCHGZNKEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.199,"smiles":"COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016213243","spectrum_index":1710},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"W54011","exact_mass":456.277,"inchikey":"DVYASSBBADJRAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.267,"smiles":"COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016213244","spectrum_index":1711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"W54011","exact_mass":456.278,"inchikey":"DVYASSBBADJRAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.286,"smiles":"COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016213245","spectrum_index":1712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-GPI-562","exact_mass":390.227,"inchikey":"OPSRUAAFZJIVQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.234,"smiles":"CC(C)CC(=O)NC(CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016213246","spectrum_index":1713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandutinib","exact_mass":562.326,"inchikey":"UXXQOJXBIDBUAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.334,"smiles":"COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1","spectrum_id":"CCMSLIB00016213247","spectrum_index":1714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecopipam","exact_mass":313.124,"inchikey":"DMJWENQHWZZWDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.132,"smiles":"CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21","spectrum_id":"CCMSLIB00016213248","spectrum_index":1715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cocaethylene","exact_mass":317.163,"inchikey":"NMPOSNRHZIWLLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.17,"smiles":"CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C","spectrum_id":"CCMSLIB00016213249","spectrum_index":1716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sun-8399","exact_mass":395.196,"inchikey":"ITTHDTFPCPHJOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.204,"smiles":"O=C1COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016213250","spectrum_index":1717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1118861-60-1","exact_mass":364.201,"inchikey":"VWWVDRUMIVMLNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.209,"smiles":"CCCn1c(NC(=O)C2CCCN(c3nccnc3)C2)nc2ccccc21","spectrum_id":"CCMSLIB00016213251","spectrum_index":1718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zabicipril","exact_mass":416.231,"inchikey":"OMGPCTGQLHHVDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.239,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C2CCC(CC2)C1C(=O)O","spectrum_id":"CCMSLIB00016213252","spectrum_index":1719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-4191834","exact_mass":393.151,"inchikey":"DVNQWYLVSNPCJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.159,"smiles":"Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1","spectrum_id":"CCMSLIB00016213253","spectrum_index":1720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83910-44-5","exact_mass":390.158,"inchikey":"ALBKMJDFBZVHAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.166,"smiles":"CCOC(=O)c1ncc2[nH]c3c(cc(OCc4ccccc4)cc3)c2c1COC","spectrum_id":"CCMSLIB00016213254","spectrum_index":1721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indacrinone","exact_mass":364.027,"inchikey":"PRKWVSHZYDOZLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.035,"smiles":"CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O","spectrum_id":"CCMSLIB00016213255","spectrum_index":1722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyridaben","exact_mass":364.138,"inchikey":"DWFZBUWUXWZWKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.146,"smiles":"CC(C)(C)c1ccc(CSc2c(Cl)c(=O)n(C(C)(C)C)nc2)cc1","spectrum_id":"CCMSLIB00016213256","spectrum_index":1723},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GVM730CHWW","exact_mass":473.218,"inchikey":"CIUKPBWULKEZMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.207,"smiles":"Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1","spectrum_id":"CCMSLIB00016213258","spectrum_index":1724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GVM730CHWW","exact_mass":473.218,"inchikey":"CIUKPBWULKEZMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.226,"smiles":"Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1","spectrum_id":"CCMSLIB00016213259","spectrum_index":1725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.184,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.192,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016213260","spectrum_index":1726},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.184,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.174,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016213261","spectrum_index":1727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Esprolol","exact_mass":309.194,"inchikey":"DMLSVZSUDBKLED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.202,"smiles":"CCOC(=O)CCc1ccccc1OCC(O)CNC(C)C","spectrum_id":"CCMSLIB00016213262","spectrum_index":1728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BP 897","exact_mass":417.242,"inchikey":"MNHDKMDLOJSCGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.25,"smiles":"COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1","spectrum_id":"CCMSLIB00016213263","spectrum_index":1729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.177,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.185,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016213265","spectrum_index":1730},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"402958-96-7","exact_mass":376.211,"inchikey":"BZUKJNKTPCZNPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.201,"smiles":"CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213266","spectrum_index":1731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"402958-96-7","exact_mass":376.211,"inchikey":"BZUKJNKTPCZNPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.219,"smiles":"CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213267","spectrum_index":1732},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide","exact_mass":480.356,"inchikey":"HMXUWQWZWZLSAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.346,"smiles":"CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C","spectrum_id":"CCMSLIB00016213268","spectrum_index":1733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide","exact_mass":480.356,"inchikey":"HMXUWQWZWZLSAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.364,"smiles":"CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C","spectrum_id":"CCMSLIB00016213269","spectrum_index":1734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-1018","exact_mass":396.159,"inchikey":"KYFWUBJMTHVBIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.167,"smiles":"Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2","spectrum_id":"CCMSLIB00016213270","spectrum_index":1735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"meloxicam","exact_mass":351.035,"inchikey":"ZRVUJXDFFKFLMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.043,"smiles":"Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1","spectrum_id":"CCMSLIB00016213271","spectrum_index":1736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"110545-79-4","exact_mass":310.088,"inchikey":"SLPWZBSWUHLVRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.095,"smiles":"O=c1c2c(CCCC2)n(-c2cc(Cl)ccc2)c2c1cccn2","spectrum_id":"CCMSLIB00016213272","spectrum_index":1737},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KC-12615","exact_mass":506.241,"inchikey":"RSRHEOWMSRYTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.231,"smiles":"O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21","spectrum_id":"CCMSLIB00016213273","spectrum_index":1738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KC-12615","exact_mass":506.241,"inchikey":"RSRHEOWMSRYTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.249,"smiles":"O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21","spectrum_id":"CCMSLIB00016213274","spectrum_index":1739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"465528-01-2","exact_mass":395.186,"inchikey":"UOGBJRPKRSUJRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.194,"smiles":"COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213275","spectrum_index":1740},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"465528-01-2","exact_mass":395.186,"inchikey":"UOGBJRPKRSUJRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.176,"smiles":"COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213276","spectrum_index":1741},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.143,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.133,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016213277","spectrum_index":1742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.143,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.151,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016213278","spectrum_index":1743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cadisegliatin","exact_mass":455.191,"inchikey":"HPGJSAAUJGAMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.199,"smiles":"CCCOC1CCC(N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1","spectrum_id":"CCMSLIB00016213279","spectrum_index":1744},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cadisegliatin","exact_mass":455.191,"inchikey":"HPGJSAAUJGAMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.181,"smiles":"CCCOC1CCC(N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1","spectrum_id":"CCMSLIB00016213280","spectrum_index":1745},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lacidipine","exact_mass":455.231,"inchikey":"GKQPCPXONLDCMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.221,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016213281","spectrum_index":1746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-GPI-562","exact_mass":390.227,"inchikey":"OPSRUAAFZJIVQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.235,"smiles":"CC(C)CC(=O)NC(CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016213282","spectrum_index":1747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GVM730CHWW","exact_mass":473.218,"inchikey":"CIUKPBWULKEZMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.226,"smiles":"Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1","spectrum_id":"CCMSLIB00016213283","spectrum_index":1748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandutinib","exact_mass":562.326,"inchikey":"UXXQOJXBIDBUAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.334,"smiles":"COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1","spectrum_id":"CCMSLIB00016213284","spectrum_index":1749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cocaethylene","exact_mass":317.163,"inchikey":"NMPOSNRHZIWLLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.171,"smiles":"CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C","spectrum_id":"CCMSLIB00016213285","spectrum_index":1750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Esprolol","exact_mass":309.194,"inchikey":"DMLSVZSUDBKLED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.202,"smiles":"CCOC(=O)CCc1ccccc1OCC(O)CNC(C)C","spectrum_id":"CCMSLIB00016213286","spectrum_index":1751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1118861-60-1","exact_mass":364.202,"inchikey":"VWWVDRUMIVMLNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.209,"smiles":"CCCn1c(NC(=O)C2CCCN(c3nccnc3)C2)nc2ccccc21","spectrum_id":"CCMSLIB00016213287","spectrum_index":1752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zabicipril","exact_mass":416.232,"inchikey":"OMGPCTGQLHHVDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.239,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C2CCC(CC2)C1C(=O)O","spectrum_id":"CCMSLIB00016213288","spectrum_index":1753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-4191834","exact_mass":393.152,"inchikey":"DVNQWYLVSNPCJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.16,"smiles":"Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1","spectrum_id":"CCMSLIB00016213289","spectrum_index":1754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0359","exact_mass":587.153,"inchikey":"YYGZHVJDHMMABU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.161,"smiles":"Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1","spectrum_id":"CCMSLIB00016213290","spectrum_index":1755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indacrinone","exact_mass":364.027,"inchikey":"PRKWVSHZYDOZLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.035,"smiles":"CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O","spectrum_id":"CCMSLIB00016213291","spectrum_index":1756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyridaben","exact_mass":364.138,"inchikey":"DWFZBUWUXWZWKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.146,"smiles":"CC(C)(C)c1ccc(CSc2c(Cl)c(=O)n(C(C)(C)C)nc2)cc1","spectrum_id":"CCMSLIB00016213292","spectrum_index":1757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.185,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.193,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016213293","spectrum_index":1758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecopipam","exact_mass":313.124,"inchikey":"DMJWENQHWZZWDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.132,"smiles":"CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21","spectrum_id":"CCMSLIB00016213294","spectrum_index":1759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sun-8399","exact_mass":395.196,"inchikey":"ITTHDTFPCPHJOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.204,"smiles":"O=C1COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016213295","spectrum_index":1760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BP 897","exact_mass":417.244,"inchikey":"MNHDKMDLOJSCGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.251,"smiles":"COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1","spectrum_id":"CCMSLIB00016213297","spectrum_index":1761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.178,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.186,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016213298","spectrum_index":1762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"402958-96-7","exact_mass":376.212,"inchikey":"BZUKJNKTPCZNPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.219,"smiles":"CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213299","spectrum_index":1763},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"402958-96-7","exact_mass":376.212,"inchikey":"BZUKJNKTPCZNPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.201,"smiles":"CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213300","spectrum_index":1764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide","exact_mass":480.357,"inchikey":"HMXUWQWZWZLSAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.365,"smiles":"CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C","spectrum_id":"CCMSLIB00016213301","spectrum_index":1765},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide","exact_mass":480.357,"inchikey":"HMXUWQWZWZLSAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.347,"smiles":"CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C","spectrum_id":"CCMSLIB00016213302","spectrum_index":1766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-1018","exact_mass":396.159,"inchikey":"KYFWUBJMTHVBIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.167,"smiles":"Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2","spectrum_id":"CCMSLIB00016213303","spectrum_index":1767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"meloxicam","exact_mass":351.035,"inchikey":"ZRVUJXDFFKFLMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.043,"smiles":"Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1","spectrum_id":"CCMSLIB00016213304","spectrum_index":1768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"110545-79-4","exact_mass":310.087,"inchikey":"SLPWZBSWUHLVRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.095,"smiles":"O=c1c2c(CCCC2)n(-c2cc(Cl)ccc2)c2c1cccn2","spectrum_id":"CCMSLIB00016213305","spectrum_index":1769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83910-44-5","exact_mass":390.158,"inchikey":"ALBKMJDFBZVHAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.166,"smiles":"CCOC(=O)c1ncc2[nH]c3c(cc(OCc4ccccc4)cc3)c2c1COC","spectrum_id":"CCMSLIB00016213307","spectrum_index":1770},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KC-12615","exact_mass":506.242,"inchikey":"RSRHEOWMSRYTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.232,"smiles":"O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21","spectrum_id":"CCMSLIB00016213308","spectrum_index":1771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KC-12615","exact_mass":506.242,"inchikey":"RSRHEOWMSRYTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.25,"smiles":"O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21","spectrum_id":"CCMSLIB00016213309","spectrum_index":1772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"465528-01-2","exact_mass":395.186,"inchikey":"UOGBJRPKRSUJRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.194,"smiles":"COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213310","spectrum_index":1773},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.144,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.134,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016213313","spectrum_index":1774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.144,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.152,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016213314","spectrum_index":1775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cadisegliatin","exact_mass":455.192,"inchikey":"HPGJSAAUJGAMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.2,"smiles":"CCCOC1CCC(N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1","spectrum_id":"CCMSLIB00016213315","spectrum_index":1776},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lacidipine","exact_mass":455.232,"inchikey":"GKQPCPXONLDCMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.222,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016213316","spectrum_index":1777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-GPI-562","exact_mass":390.227,"inchikey":"OPSRUAAFZJIVQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.234,"smiles":"CC(C)CC(=O)NC(CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016213317","spectrum_index":1778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandutinib","exact_mass":562.327,"inchikey":"UXXQOJXBIDBUAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.335,"smiles":"COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1","spectrum_id":"CCMSLIB00016213318","spectrum_index":1779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.184,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.192,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016213319","spectrum_index":1780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecopipam","exact_mass":313.124,"inchikey":"DMJWENQHWZZWDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.131,"smiles":"CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21","spectrum_id":"CCMSLIB00016213320","spectrum_index":1781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cocaethylene","exact_mass":317.163,"inchikey":"NMPOSNRHZIWLLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.171,"smiles":"CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C","spectrum_id":"CCMSLIB00016213321","spectrum_index":1782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sun-8399","exact_mass":395.196,"inchikey":"ITTHDTFPCPHJOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.204,"smiles":"O=C1COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016213322","spectrum_index":1783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Esprolol","exact_mass":309.194,"inchikey":"DMLSVZSUDBKLED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.202,"smiles":"CCOC(=O)CCc1ccccc1OCC(O)CNC(C)C","spectrum_id":"CCMSLIB00016213323","spectrum_index":1784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zabicipril","exact_mass":416.231,"inchikey":"OMGPCTGQLHHVDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.239,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C2CCC(CC2)C1C(=O)O","spectrum_id":"CCMSLIB00016213324","spectrum_index":1785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0359","exact_mass":587.157,"inchikey":"YYGZHVJDHMMABU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.164,"smiles":"Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1","spectrum_id":"CCMSLIB00016213325","spectrum_index":1786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indacrinone","exact_mass":364.027,"inchikey":"PRKWVSHZYDOZLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.035,"smiles":"CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O","spectrum_id":"CCMSLIB00016213326","spectrum_index":1787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyridaben","exact_mass":364.138,"inchikey":"DWFZBUWUXWZWKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.145,"smiles":"CC(C)(C)c1ccc(CSc2c(Cl)c(=O)n(C(C)(C)C)nc2)cc1","spectrum_id":"CCMSLIB00016213327","spectrum_index":1788},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GVM730CHWW","exact_mass":473.218,"inchikey":"CIUKPBWULKEZMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.208,"smiles":"Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1","spectrum_id":"CCMSLIB00016213328","spectrum_index":1789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GVM730CHWW","exact_mass":473.218,"inchikey":"CIUKPBWULKEZMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.226,"smiles":"Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1","spectrum_id":"CCMSLIB00016213329","spectrum_index":1790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-240455","exact_mass":366.979,"inchikey":"BGJHUMNCODFLCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.987,"smiles":"CS(=O)(=O)N(CCO)c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl","spectrum_id":"CCMSLIB00016213330","spectrum_index":1791},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-240455","exact_mass":366.979,"inchikey":"BGJHUMNCODFLCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.969,"smiles":"CS(=O)(=O)N(CCO)c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl","spectrum_id":"CCMSLIB00016213331","spectrum_index":1792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1118861-60-1","exact_mass":364.201,"inchikey":"VWWVDRUMIVMLNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.209,"smiles":"CCCn1c(NC(=O)C2CCCN(c3nccnc3)C2)nc2ccccc21","spectrum_id":"CCMSLIB00016213332","spectrum_index":1793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BP 897","exact_mass":417.241,"inchikey":"MNHDKMDLOJSCGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.248,"smiles":"COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1","spectrum_id":"CCMSLIB00016213333","spectrum_index":1794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.178,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.186,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016213335","spectrum_index":1795},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.178,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.168,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016213336","spectrum_index":1796},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"402958-96-7","exact_mass":376.211,"inchikey":"BZUKJNKTPCZNPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.2,"smiles":"CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213337","spectrum_index":1797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"402958-96-7","exact_mass":376.211,"inchikey":"BZUKJNKTPCZNPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.219,"smiles":"CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213338","spectrum_index":1798},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide","exact_mass":480.356,"inchikey":"HMXUWQWZWZLSAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.346,"smiles":"CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C","spectrum_id":"CCMSLIB00016213339","spectrum_index":1799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide","exact_mass":480.356,"inchikey":"HMXUWQWZWZLSAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.364,"smiles":"CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C","spectrum_id":"CCMSLIB00016213340","spectrum_index":1800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-1018","exact_mass":396.159,"inchikey":"KYFWUBJMTHVBIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.167,"smiles":"Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2","spectrum_id":"CCMSLIB00016213341","spectrum_index":1801},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"meloxicam","exact_mass":351.034,"inchikey":"ZRVUJXDFFKFLMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.024,"smiles":"Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1","spectrum_id":"CCMSLIB00016213342","spectrum_index":1802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"meloxicam","exact_mass":351.035,"inchikey":"ZRVUJXDFFKFLMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.043,"smiles":"Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1","spectrum_id":"CCMSLIB00016213343","spectrum_index":1803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-4191834","exact_mass":393.151,"inchikey":"DVNQWYLVSNPCJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.159,"smiles":"Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1","spectrum_id":"CCMSLIB00016213344","spectrum_index":1804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"110545-79-4","exact_mass":310.087,"inchikey":"SLPWZBSWUHLVRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.095,"smiles":"O=c1c2c(CCCC2)n(-c2cc(Cl)ccc2)c2c1cccn2","spectrum_id":"CCMSLIB00016213345","spectrum_index":1805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83910-44-5","exact_mass":390.157,"inchikey":"ALBKMJDFBZVHAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.165,"smiles":"CCOC(=O)c1ncc2[nH]c3c(cc(OCc4ccccc4)cc3)c2c1COC","spectrum_id":"CCMSLIB00016213346","spectrum_index":1806},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KC-12615","exact_mass":506.242,"inchikey":"RSRHEOWMSRYTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.232,"smiles":"O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21","spectrum_id":"CCMSLIB00016213348","spectrum_index":1807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KC-12615","exact_mass":506.242,"inchikey":"RSRHEOWMSRYTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.25,"smiles":"O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21","spectrum_id":"CCMSLIB00016213349","spectrum_index":1808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"465528-01-2","exact_mass":395.186,"inchikey":"UOGBJRPKRSUJRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.194,"smiles":"COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213350","spectrum_index":1809},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"465528-01-2","exact_mass":395.186,"inchikey":"UOGBJRPKRSUJRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.175,"smiles":"COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016213351","spectrum_index":1810},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.144,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.134,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016213352","spectrum_index":1811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.144,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.152,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016213353","spectrum_index":1812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cadisegliatin","exact_mass":455.191,"inchikey":"HPGJSAAUJGAMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.199,"smiles":"CCCOC1CCC(N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1","spectrum_id":"CCMSLIB00016213354","spectrum_index":1813},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lacidipine","exact_mass":455.23,"inchikey":"GKQPCPXONLDCMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.22,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016213355","spectrum_index":1814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162305","exact_mass":392.21,"inchikey":"ZZUSANGEAUESFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1","spectrum_id":"CCMSLIB00016213356","spectrum_index":1815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SURICAINIDE","exact_mass":369.209,"inchikey":"OSTGVQSWUXGHKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.217,"smiles":"CCN(CC)CCNC(=O)N(CCS(=O)(=O)c1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016213357","spectrum_index":1816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB281832","exact_mass":406.145,"inchikey":"ZDKIAVFEUPUCMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.153,"smiles":"OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1nc(Oc2ccccc2)ncc1","spectrum_id":"CCMSLIB00016213358","spectrum_index":1817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tebipenem pivoxil","exact_mass":497.166,"inchikey":"SNUDIPVBUUXCDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.173,"smiles":"CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12","spectrum_id":"CCMSLIB00016213359","spectrum_index":1818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipyridamole","exact_mass":504.318,"inchikey":"IZEKFCXSFNUWAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.326,"smiles":"OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1","spectrum_id":"CCMSLIB00016213360","spectrum_index":1819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"duloxetine","exact_mass":297.119,"inchikey":"ZEUITGRIYCTCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.127,"smiles":"CNCCC(Oc1cccc2ccccc12)c1cccs1","spectrum_id":"CCMSLIB00016213361","spectrum_index":1820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loratadine","exact_mass":382.145,"inchikey":"JCCNYMKQOSZNPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.153,"smiles":"CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016213362","spectrum_index":1821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nefazodone","exact_mass":469.225,"inchikey":"VRBKIVRKKCLPHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.232,"smiles":"CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1","spectrum_id":"CCMSLIB00016213363","spectrum_index":1822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dactolisib","exact_mass":469.19,"inchikey":"JOGKUKXHTYWRGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.198,"smiles":"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21","spectrum_id":"CCMSLIB00016213364","spectrum_index":1823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9372739","exact_mass":424.196,"inchikey":"FQSDVGNRPHHQCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.204,"smiles":"C=C1N(C)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2","spectrum_id":"CCMSLIB00016213365","spectrum_index":1824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-754807","exact_mass":461.209,"inchikey":"LQVXSNNAFNGRAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.217,"smiles":"CC1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1","spectrum_id":"CCMSLIB00016213366","spectrum_index":1825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD9496","exact_mass":442.188,"inchikey":"DFBDRVGWBHBJNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.195,"smiles":"CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F","spectrum_id":"CCMSLIB00016213367","spectrum_index":1826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imigliptin","exact_mass":376.201,"inchikey":"UWSKGQJKQNVRJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.209,"smiles":"Cc1cc(N2CCCC(N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N","spectrum_id":"CCMSLIB00016213368","spectrum_index":1827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-453","exact_mass":375.191,"inchikey":"OPLOPFHUHFGKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.199,"smiles":"O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO","spectrum_id":"CCMSLIB00016213370","spectrum_index":1828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FENETHYLLINE","exact_mass":341.186,"inchikey":"NMCHYWGKBADVMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.193,"smiles":"CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016213371","spectrum_index":1829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13527805","exact_mass":362.113,"inchikey":"REYFOMFKDYYVKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.121,"smiles":"Cc1cc(C)c(OC2OC(CCP(=O)(O)O)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016213372","spectrum_index":1830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Finerenone","exact_mass":378.169,"inchikey":"BTBHLEZXCOBLCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.177,"smiles":"CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2","spectrum_id":"CCMSLIB00016213373","spectrum_index":1831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linsitinib","exact_mass":421.19,"inchikey":"PKCDDUHJAFVJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.198,"smiles":"CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1","spectrum_id":"CCMSLIB00016213374","spectrum_index":1832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW 245C","exact_mass":368.232,"inchikey":"ZIDQIOZJEJFMOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.24,"smiles":"O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1","spectrum_id":"CCMSLIB00016213376","spectrum_index":1833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7325915","exact_mass":314.2,"inchikey":"LWLXLDYYQYTXME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.208,"smiles":"CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3","spectrum_id":"CCMSLIB00016213378","spectrum_index":1834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetomilast","exact_mass":370.099,"inchikey":"XDBHURGONHZNJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.106,"smiles":"CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1","spectrum_id":"CCMSLIB00016213379","spectrum_index":1835},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetomilast","exact_mass":370.099,"inchikey":"XDBHURGONHZNJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.088,"smiles":"CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1","spectrum_id":"CCMSLIB00016213380","spectrum_index":1836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162305","exact_mass":392.211,"inchikey":"ZZUSANGEAUESFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.219,"smiles":"Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1","spectrum_id":"CCMSLIB00016213381","spectrum_index":1837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB281832","exact_mass":406.145,"inchikey":"ZDKIAVFEUPUCMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.153,"smiles":"OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1nc(Oc2ccccc2)ncc1","spectrum_id":"CCMSLIB00016213382","spectrum_index":1838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tebipenem pivoxil","exact_mass":497.166,"inchikey":"SNUDIPVBUUXCDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.174,"smiles":"CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12","spectrum_id":"CCMSLIB00016213383","spectrum_index":1839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipyridamole","exact_mass":504.318,"inchikey":"IZEKFCXSFNUWAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.326,"smiles":"OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1","spectrum_id":"CCMSLIB00016213384","spectrum_index":1840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loratadine","exact_mass":382.145,"inchikey":"JCCNYMKQOSZNPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.153,"smiles":"CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016213385","spectrum_index":1841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nefazodone","exact_mass":469.225,"inchikey":"VRBKIVRKKCLPHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.233,"smiles":"CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1","spectrum_id":"CCMSLIB00016213386","spectrum_index":1842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9372739","exact_mass":424.197,"inchikey":"FQSDVGNRPHHQCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.205,"smiles":"C=C1N(C)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2","spectrum_id":"CCMSLIB00016213387","spectrum_index":1843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-754807","exact_mass":461.209,"inchikey":"LQVXSNNAFNGRAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.217,"smiles":"CC1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1","spectrum_id":"CCMSLIB00016213388","spectrum_index":1844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD9496","exact_mass":442.188,"inchikey":"DFBDRVGWBHBJNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.195,"smiles":"CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F","spectrum_id":"CCMSLIB00016213389","spectrum_index":1845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imigliptin","exact_mass":376.201,"inchikey":"UWSKGQJKQNVRJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.209,"smiles":"Cc1cc(N2CCCC(N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N","spectrum_id":"CCMSLIB00016213390","spectrum_index":1846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-453","exact_mass":375.191,"inchikey":"OPLOPFHUHFGKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.199,"smiles":"O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO","spectrum_id":"CCMSLIB00016213391","spectrum_index":1847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FENETHYLLINE","exact_mass":341.186,"inchikey":"NMCHYWGKBADVMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.194,"smiles":"CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016213392","spectrum_index":1848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13527805","exact_mass":362.113,"inchikey":"REYFOMFKDYYVKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.121,"smiles":"Cc1cc(C)c(OC2OC(CCP(=O)(O)O)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016213393","spectrum_index":1849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SURICAINIDE","exact_mass":369.209,"inchikey":"OSTGVQSWUXGHKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.217,"smiles":"CCN(CC)CCNC(=O)N(CCS(=O)(=O)c1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016213394","spectrum_index":1850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Finerenone","exact_mass":378.17,"inchikey":"BTBHLEZXCOBLCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.178,"smiles":"CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2","spectrum_id":"CCMSLIB00016213395","spectrum_index":1851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linsitinib","exact_mass":421.191,"inchikey":"PKCDDUHJAFVJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.198,"smiles":"CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1","spectrum_id":"CCMSLIB00016213396","spectrum_index":1852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dhp-218","exact_mass":408.11,"inchikey":"GSWINTXYUFHJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.118,"smiles":"COC(=O)C1=C(C)NC(C)=C(P2(=O)OCCCO2)C1c1ccccc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016213397","spectrum_index":1853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"duloxetine","exact_mass":297.119,"inchikey":"ZEUITGRIYCTCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.127,"smiles":"CNCCC(Oc1cccc2ccccc12)c1cccs1","spectrum_id":"CCMSLIB00016213398","spectrum_index":1854},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW 245C","exact_mass":368.231,"inchikey":"ZIDQIOZJEJFMOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.218,"smiles":"O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1","spectrum_id":"CCMSLIB00016213399","spectrum_index":1855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW 245C","exact_mass":368.231,"inchikey":"ZIDQIOZJEJFMOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.239,"smiles":"O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1","spectrum_id":"CCMSLIB00016213400","spectrum_index":1856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7325915","exact_mass":314.2,"inchikey":"LWLXLDYYQYTXME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.207,"smiles":"CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3","spectrum_id":"CCMSLIB00016213401","spectrum_index":1857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dactolisib","exact_mass":469.19,"inchikey":"JOGKUKXHTYWRGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.198,"smiles":"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21","spectrum_id":"CCMSLIB00016213402","spectrum_index":1858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetomilast","exact_mass":370.099,"inchikey":"XDBHURGONHZNJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.107,"smiles":"CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1","spectrum_id":"CCMSLIB00016213403","spectrum_index":1859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162305","exact_mass":392.21,"inchikey":"ZZUSANGEAUESFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1","spectrum_id":"CCMSLIB00016213404","spectrum_index":1860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB281832","exact_mass":406.145,"inchikey":"ZDKIAVFEUPUCMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.152,"smiles":"OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1nc(Oc2ccccc2)ncc1","spectrum_id":"CCMSLIB00016213405","spectrum_index":1861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tebipenem pivoxil","exact_mass":497.166,"inchikey":"SNUDIPVBUUXCDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.174,"smiles":"CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12","spectrum_id":"CCMSLIB00016213406","spectrum_index":1862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipyridamole","exact_mass":504.317,"inchikey":"IZEKFCXSFNUWAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.325,"smiles":"OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1","spectrum_id":"CCMSLIB00016213407","spectrum_index":1863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loratadine","exact_mass":382.145,"inchikey":"JCCNYMKQOSZNPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.153,"smiles":"CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016213408","spectrum_index":1864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nefazodone","exact_mass":469.225,"inchikey":"VRBKIVRKKCLPHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.233,"smiles":"CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1","spectrum_id":"CCMSLIB00016213409","spectrum_index":1865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9372739","exact_mass":424.196,"inchikey":"FQSDVGNRPHHQCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.204,"smiles":"C=C1N(C)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2","spectrum_id":"CCMSLIB00016213410","spectrum_index":1866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-754807","exact_mass":461.209,"inchikey":"LQVXSNNAFNGRAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.217,"smiles":"CC1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1","spectrum_id":"CCMSLIB00016213411","spectrum_index":1867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD9496","exact_mass":442.187,"inchikey":"DFBDRVGWBHBJNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.195,"smiles":"CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F","spectrum_id":"CCMSLIB00016213412","spectrum_index":1868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imigliptin","exact_mass":376.201,"inchikey":"UWSKGQJKQNVRJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.209,"smiles":"Cc1cc(N2CCCC(N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N","spectrum_id":"CCMSLIB00016213413","spectrum_index":1869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-453","exact_mass":375.191,"inchikey":"OPLOPFHUHFGKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.199,"smiles":"O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO","spectrum_id":"CCMSLIB00016213414","spectrum_index":1870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FENETHYLLINE","exact_mass":341.186,"inchikey":"NMCHYWGKBADVMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.193,"smiles":"CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016213415","spectrum_index":1871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13527805","exact_mass":362.113,"inchikey":"REYFOMFKDYYVKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.121,"smiles":"Cc1cc(C)c(OC2OC(CCP(=O)(O)O)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016213416","spectrum_index":1872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SURICAINIDE","exact_mass":369.209,"inchikey":"OSTGVQSWUXGHKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.216,"smiles":"CCN(CC)CCNC(=O)N(CCS(=O)(=O)c1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016213417","spectrum_index":1873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Finerenone","exact_mass":378.17,"inchikey":"BTBHLEZXCOBLCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.177,"smiles":"CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2","spectrum_id":"CCMSLIB00016213418","spectrum_index":1874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linsitinib","exact_mass":421.19,"inchikey":"PKCDDUHJAFVJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.198,"smiles":"CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1","spectrum_id":"CCMSLIB00016213419","spectrum_index":1875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"duloxetine","exact_mass":297.119,"inchikey":"ZEUITGRIYCTCEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.127,"smiles":"CNCCC(Oc1cccc2ccccc12)c1cccs1","spectrum_id":"CCMSLIB00016213420","spectrum_index":1876},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW 245C","exact_mass":368.231,"inchikey":"ZIDQIOZJEJFMOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.218,"smiles":"O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1","spectrum_id":"CCMSLIB00016213422","spectrum_index":1877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW 245C","exact_mass":368.231,"inchikey":"ZIDQIOZJEJFMOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.239,"smiles":"O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1","spectrum_id":"CCMSLIB00016213424","spectrum_index":1878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7325915","exact_mass":314.2,"inchikey":"LWLXLDYYQYTXME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.208,"smiles":"CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3","spectrum_id":"CCMSLIB00016213425","spectrum_index":1879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dactolisib","exact_mass":469.19,"inchikey":"JOGKUKXHTYWRGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.198,"smiles":"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21","spectrum_id":"CCMSLIB00016213426","spectrum_index":1880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetomilast","exact_mass":370.099,"inchikey":"XDBHURGONHZNJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.107,"smiles":"CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1","spectrum_id":"CCMSLIB00016213427","spectrum_index":1881},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetomilast","exact_mass":370.099,"inchikey":"XDBHURGONHZNJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.089,"smiles":"CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1","spectrum_id":"CCMSLIB00016213428","spectrum_index":1882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ioxilan","exact_mass":790.869,"inchikey":"UUMLTINZBQPNGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":791.877,"smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016213429","spectrum_index":1883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deambp","exact_mass":341.21,"inchikey":"LHJPLYUWEHXOOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.218,"smiles":"CCN(CC)CCNC1c2c(ccc(OC)c2)OCc2c1cccn2","spectrum_id":"CCMSLIB00016213430","spectrum_index":1884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"956590-23-1","exact_mass":326.138,"inchikey":"WCKZRLOUKYFJDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.146,"smiles":"CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O","spectrum_id":"CCMSLIB00016213431","spectrum_index":1885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remifentanil Acid","exact_mass":362.184,"inchikey":"GFJKFSFFMHOISI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.192,"smiles":"CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)O)CC1","spectrum_id":"CCMSLIB00016213432","spectrum_index":1886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ruzadolane","exact_mass":375.133,"inchikey":"LOKBLLCVOKCEFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.141,"smiles":"Fc1cc(F)c(N2CCN(CCSc3nnc4ccccn34)CC2)cc1","spectrum_id":"CCMSLIB00016213433","spectrum_index":1887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artilide","exact_mass":370.23,"inchikey":"UAARDOOBGJGDJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.237,"smiles":"CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016213434","spectrum_index":1888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ReN-1869","exact_mass":361.204,"inchikey":"RXWDEUWOJGGNHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.212,"smiles":"O=C(O)C1CCCN(CCC=C2c3ccccc3CCc3ccccc23)C1","spectrum_id":"CCMSLIB00016213435","spectrum_index":1889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"132746-60-2","exact_mass":412.252,"inchikey":"FLNYLINBEZROPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.259,"smiles":"COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016213436","spectrum_index":1890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pimozide","exact_mass":461.228,"inchikey":"YVUQSNJEYSNKRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.236,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016213437","spectrum_index":1891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eupatilin","exact_mass":344.089,"inchikey":"DRRWBCNQOKKKOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.097,"smiles":"COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1","spectrum_id":"CCMSLIB00016213438","spectrum_index":1892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-SFQ6J6N9F3","exact_mass":400.122,"inchikey":"SUCZRVASFXLXDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.13,"smiles":"CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1","spectrum_id":"CCMSLIB00016213439","spectrum_index":1893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid","exact_mass":557.166,"inchikey":"DWNIDSJEAZSEJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.174,"smiles":"CCCCC(NC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2)C(=O)N(Cc1cccs1)Cc1cccs1","spectrum_id":"CCMSLIB00016213440","spectrum_index":1894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"216691-95-1","exact_mass":440.129,"inchikey":"HIJCSNHREFFOML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.137,"smiles":"CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016213441","spectrum_index":1895},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantethine","exact_mass":554.245,"inchikey":"DJWYOLJPSHDSAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.234,"smiles":"CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO","spectrum_id":"CCMSLIB00016213442","spectrum_index":1896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantethine","exact_mass":554.245,"inchikey":"DJWYOLJPSHDSAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.252,"smiles":"CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO","spectrum_id":"CCMSLIB00016213443","spectrum_index":1897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL277482","exact_mass":400.154,"inchikey":"HDGGLRXLUOOMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.161,"smiles":"CCc1c(C(=O)c2ccc(-n3ccnc3C)cc2)n(C(=O)c2ccccc2)c(=O)[nH]1","spectrum_id":"CCMSLIB00016213444","spectrum_index":1898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edivoxetine","exact_mass":339.185,"inchikey":"CPBHSHYQQLFAPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.193,"smiles":"COc1c(CC(O)(C2CCOCC2)C2CNCCO2)cc(F)cc1","spectrum_id":"CCMSLIB00016213445","spectrum_index":1899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2256098","exact_mass":414.157,"inchikey":"BVAHPPKGOOJSPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.165,"smiles":"CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl","spectrum_id":"CCMSLIB00016213446","spectrum_index":1900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Reboxetine","exact_mass":313.168,"inchikey":"CBQGYUDMJHNJBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.176,"smiles":"CCOc1ccccc1OC(c1ccccc1)C1CNCCO1","spectrum_id":"CCMSLIB00016213447","spectrum_index":1901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"daunorubicin","exact_mass":527.179,"inchikey":"STQGQHZAVUOBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.187,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016213449","spectrum_index":1902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131631-89-5","exact_mass":449.231,"inchikey":"KSNUCNRMDYJBKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.239,"smiles":"CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016213450","spectrum_index":1903},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161302-38-1","exact_mass":543.331,"inchikey":"KKRYDPVDJYCEER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.321,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016213452","spectrum_index":1904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161302-38-1","exact_mass":543.331,"inchikey":"KKRYDPVDJYCEER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.339,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016213453","spectrum_index":1905},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telcagepant","exact_mass":566.207,"inchikey":"CGDZXLJGHVKVIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.196,"smiles":"O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1","spectrum_id":"CCMSLIB00016213454","spectrum_index":1906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telcagepant","exact_mass":566.207,"inchikey":"CGDZXLJGHVKVIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.215,"smiles":"O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1","spectrum_id":"CCMSLIB00016213455","spectrum_index":1907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Suvorexant","exact_mass":450.157,"inchikey":"JYTNQNCOQXFQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.165,"smiles":"Cc1cc(C(=O)N2CCN(c3nc4c(ccc(Cl)c4)o3)CCC2C)c(-n2nccn2)cc1","spectrum_id":"CCMSLIB00016213456","spectrum_index":1908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ioxilan","exact_mass":790.856,"inchikey":"UUMLTINZBQPNGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":791.864,"smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016213458","spectrum_index":1909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deambp","exact_mass":341.211,"inchikey":"LHJPLYUWEHXOOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.219,"smiles":"CCN(CC)CCNC1c2c(ccc(OC)c2)OCc2c1cccn2","spectrum_id":"CCMSLIB00016213459","spectrum_index":1910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remifentanil Acid","exact_mass":362.185,"inchikey":"GFJKFSFFMHOISI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.193,"smiles":"CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)O)CC1","spectrum_id":"CCMSLIB00016213460","spectrum_index":1911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ruzadolane","exact_mass":375.134,"inchikey":"LOKBLLCVOKCEFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.141,"smiles":"Fc1cc(F)c(N2CCN(CCSc3nnc4ccccn34)CC2)cc1","spectrum_id":"CCMSLIB00016213461","spectrum_index":1912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Reboxetine","exact_mass":313.168,"inchikey":"CBQGYUDMJHNJBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.176,"smiles":"CCOc1ccccc1OC(c1ccccc1)C1CNCCO1","spectrum_id":"CCMSLIB00016213462","spectrum_index":1913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"132746-60-2","exact_mass":412.252,"inchikey":"FLNYLINBEZROPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.26,"smiles":"COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016213463","spectrum_index":1914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pimozide","exact_mass":461.228,"inchikey":"YVUQSNJEYSNKRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.236,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016213464","spectrum_index":1915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eupatilin","exact_mass":344.09,"inchikey":"DRRWBCNQOKKKOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.098,"smiles":"COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1","spectrum_id":"CCMSLIB00016213465","spectrum_index":1916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-SFQ6J6N9F3","exact_mass":400.122,"inchikey":"SUCZRVASFXLXDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.13,"smiles":"CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1","spectrum_id":"CCMSLIB00016213466","spectrum_index":1917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telcagepant","exact_mass":566.204,"inchikey":"CGDZXLJGHVKVIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.212,"smiles":"O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1","spectrum_id":"CCMSLIB00016213467","spectrum_index":1918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid","exact_mass":557.164,"inchikey":"DWNIDSJEAZSEJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.172,"smiles":"CCCCC(NC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2)C(=O)N(Cc1cccs1)Cc1cccs1","spectrum_id":"CCMSLIB00016213468","spectrum_index":1919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"216691-95-1","exact_mass":440.129,"inchikey":"HIJCSNHREFFOML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.137,"smiles":"CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016213469","spectrum_index":1920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"956590-23-1","exact_mass":326.138,"inchikey":"WCKZRLOUKYFJDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.146,"smiles":"CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O","spectrum_id":"CCMSLIB00016213470","spectrum_index":1921},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantethine","exact_mass":554.243,"inchikey":"DJWYOLJPSHDSAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.233,"smiles":"CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO","spectrum_id":"CCMSLIB00016213471","spectrum_index":1922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantethine","exact_mass":554.243,"inchikey":"DJWYOLJPSHDSAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.251,"smiles":"CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO","spectrum_id":"CCMSLIB00016213472","spectrum_index":1923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"102612-16-8","exact_mass":344.124,"inchikey":"PLRQEJPVGOQVSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.132,"smiles":"CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O","spectrum_id":"CCMSLIB00016213473","spectrum_index":1924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL277482","exact_mass":400.154,"inchikey":"HDGGLRXLUOOMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.162,"smiles":"CCc1c(C(=O)c2ccc(-n3ccnc3C)cc2)n(C(=O)c2ccccc2)c(=O)[nH]1","spectrum_id":"CCMSLIB00016213474","spectrum_index":1925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edivoxetine","exact_mass":339.185,"inchikey":"CPBHSHYQQLFAPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.193,"smiles":"COc1c(CC(O)(C2CCOCC2)C2CNCCO2)cc(F)cc1","spectrum_id":"CCMSLIB00016213475","spectrum_index":1926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artilide","exact_mass":370.229,"inchikey":"UAARDOOBGJGDJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.237,"smiles":"CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016213476","spectrum_index":1927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"daunorubicin","exact_mass":527.178,"inchikey":"STQGQHZAVUOBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.186,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016213477","spectrum_index":1928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ReN-1869","exact_mass":361.205,"inchikey":"RXWDEUWOJGGNHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.213,"smiles":"O=C(O)C1CCCN(CCC=C2c3ccccc3CCc3ccccc23)C1","spectrum_id":"CCMSLIB00016213478","spectrum_index":1929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131631-89-5","exact_mass":449.232,"inchikey":"KSNUCNRMDYJBKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.24,"smiles":"CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016213480","spectrum_index":1930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161302-38-1","exact_mass":543.329,"inchikey":"KKRYDPVDJYCEER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.337,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016213481","spectrum_index":1931},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161302-38-1","exact_mass":543.329,"inchikey":"KKRYDPVDJYCEER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.319,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016213482","spectrum_index":1932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Suvorexant","exact_mass":450.157,"inchikey":"JYTNQNCOQXFQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.165,"smiles":"Cc1cc(C(=O)N2CCN(c3nc4c(ccc(Cl)c4)o3)CCC2C)c(-n2nccn2)cc1","spectrum_id":"CCMSLIB00016213483","spectrum_index":1933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ioxilan","exact_mass":790.858,"inchikey":"UUMLTINZBQPNGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":791.866,"smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016213485","spectrum_index":1934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deambp","exact_mass":341.21,"inchikey":"LHJPLYUWEHXOOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.218,"smiles":"CCN(CC)CCNC1c2c(ccc(OC)c2)OCc2c1cccn2","spectrum_id":"CCMSLIB00016213486","spectrum_index":1935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remifentanil Acid","exact_mass":362.184,"inchikey":"GFJKFSFFMHOISI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.192,"smiles":"CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)O)CC1","spectrum_id":"CCMSLIB00016213487","spectrum_index":1936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ruzadolane","exact_mass":375.133,"inchikey":"LOKBLLCVOKCEFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.141,"smiles":"Fc1cc(F)c(N2CCN(CCSc3nnc4ccccn34)CC2)cc1","spectrum_id":"CCMSLIB00016213488","spectrum_index":1937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"132746-60-2","exact_mass":412.252,"inchikey":"FLNYLINBEZROPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.26,"smiles":"COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016213489","spectrum_index":1938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eupatilin","exact_mass":344.09,"inchikey":"DRRWBCNQOKKKOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.097,"smiles":"COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1","spectrum_id":"CCMSLIB00016213490","spectrum_index":1939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pimozide","exact_mass":461.228,"inchikey":"YVUQSNJEYSNKRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.236,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016213491","spectrum_index":1940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-SFQ6J6N9F3","exact_mass":400.122,"inchikey":"SUCZRVASFXLXDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.13,"smiles":"CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1","spectrum_id":"CCMSLIB00016213492","spectrum_index":1941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"216691-95-1","exact_mass":440.13,"inchikey":"HIJCSNHREFFOML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.138,"smiles":"CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016213493","spectrum_index":1942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"956590-23-1","exact_mass":326.138,"inchikey":"WCKZRLOUKYFJDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.146,"smiles":"CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O","spectrum_id":"CCMSLIB00016213494","spectrum_index":1943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantethine","exact_mass":554.243,"inchikey":"DJWYOLJPSHDSAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.251,"smiles":"CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO","spectrum_id":"CCMSLIB00016213495","spectrum_index":1944},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantethine","exact_mass":554.243,"inchikey":"DJWYOLJPSHDSAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.233,"smiles":"CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO","spectrum_id":"CCMSLIB00016213496","spectrum_index":1945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL277482","exact_mass":400.154,"inchikey":"HDGGLRXLUOOMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.162,"smiles":"CCc1c(C(=O)c2ccc(-n3ccnc3C)cc2)n(C(=O)c2ccccc2)c(=O)[nH]1","spectrum_id":"CCMSLIB00016213497","spectrum_index":1946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edivoxetine","exact_mass":339.185,"inchikey":"CPBHSHYQQLFAPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.193,"smiles":"COc1c(CC(O)(C2CCOCC2)C2CNCCO2)cc(F)cc1","spectrum_id":"CCMSLIB00016213498","spectrum_index":1947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artilide","exact_mass":370.23,"inchikey":"UAARDOOBGJGDJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.238,"smiles":"CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016213499","spectrum_index":1948},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Reboxetine","exact_mass":313.168,"inchikey":"CBQGYUDMJHNJBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.158,"smiles":"CCOc1ccccc1OC(c1ccccc1)C1CNCCO1","spectrum_id":"CCMSLIB00016213500","spectrum_index":1949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Reboxetine","exact_mass":313.168,"inchikey":"CBQGYUDMJHNJBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.176,"smiles":"CCOc1ccccc1OC(c1ccccc1)C1CNCCO1","spectrum_id":"CCMSLIB00016213501","spectrum_index":1950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"daunorubicin","exact_mass":527.179,"inchikey":"STQGQHZAVUOBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.187,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016213502","spectrum_index":1951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ReN-1869","exact_mass":361.205,"inchikey":"RXWDEUWOJGGNHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.212,"smiles":"O=C(O)C1CCCN(CCC=C2c3ccccc3CCc3ccccc23)C1","spectrum_id":"CCMSLIB00016213503","spectrum_index":1952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131631-89-5","exact_mass":449.232,"inchikey":"KSNUCNRMDYJBKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.239,"smiles":"CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016213504","spectrum_index":1953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161302-38-1","exact_mass":543.331,"inchikey":"KKRYDPVDJYCEER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.339,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016213505","spectrum_index":1954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telcagepant","exact_mass":566.205,"inchikey":"CGDZXLJGHVKVIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.213,"smiles":"O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1","spectrum_id":"CCMSLIB00016213507","spectrum_index":1955},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telcagepant","exact_mass":566.205,"inchikey":"CGDZXLJGHVKVIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.195,"smiles":"O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1","spectrum_id":"CCMSLIB00016213508","spectrum_index":1956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid","exact_mass":557.164,"inchikey":"DWNIDSJEAZSEJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.171,"smiles":"CCCCC(NC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2)C(=O)N(Cc1cccs1)Cc1cccs1","spectrum_id":"CCMSLIB00016213509","spectrum_index":1957},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid","exact_mass":557.164,"inchikey":"DWNIDSJEAZSEJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.153,"smiles":"CCCCC(NC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2)C(=O)N(Cc1cccs1)Cc1cccs1","spectrum_id":"CCMSLIB00016213510","spectrum_index":1958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Suvorexant","exact_mass":450.157,"inchikey":"JYTNQNCOQXFQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.165,"smiles":"Cc1cc(C(=O)N2CCN(c3nc4c(ccc(Cl)c4)o3)CCC2C)c(-n2nccn2)cc1","spectrum_id":"CCMSLIB00016213511","spectrum_index":1959},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Suvorexant","exact_mass":450.157,"inchikey":"JYTNQNCOQXFQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.147,"smiles":"Cc1cc(C(=O)N2CCN(c3nc4c(ccc(Cl)c4)o3)CCC2C)c(-n2nccn2)cc1","spectrum_id":"CCMSLIB00016213512","spectrum_index":1960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NABITAN","exact_mass":548.404,"inchikey":"MCVPMHDADNVRKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.412,"smiles":"C#CCN1CCC2=C(C1)c1c(cc(C(C)C(C)CCCCC)cc1OC(=O)CCCN1CCCCC1)OC2(C)C","spectrum_id":"CCMSLIB00016213513","spectrum_index":1961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrithioxin","exact_mass":368.086,"inchikey":"SIXLXDIJGIWWFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.094,"smiles":"Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O","spectrum_id":"CCMSLIB00016213514","spectrum_index":1962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sinomenine","exact_mass":329.163,"inchikey":"INYYVPJSBIVGPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.171,"smiles":"COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O","spectrum_id":"CCMSLIB00016213515","spectrum_index":1963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"257892-34-5","exact_mass":347.023,"inchikey":"FSDOTMQXIKBFKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.031,"smiles":"COc1c2ncccc2c(C(=O)Nc2c(Cl)ncc(Cl)c2)cc1","spectrum_id":"CCMSLIB00016213516","spectrum_index":1964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasidotin","exact_mass":606.447,"inchikey":"QMCOCIWNMHBIIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.455,"smiles":"CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)(C)C)C(C)C","spectrum_id":"CCMSLIB00016213517","spectrum_index":1965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-Naphtho[2,1-b]thiopyran-1-one, 2-[(2-methyl-1H-imidazol-1-yl)methyl]-","exact_mass":306.083,"inchikey":"OCIJPMWDLRFFCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.091,"smiles":"Cc1nccn1Cc1csc2c(c1=O)c1ccccc1cc2","spectrum_id":"CCMSLIB00016213518","spectrum_index":1966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162856","exact_mass":294.137,"inchikey":"POZDQLXUBPQRNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.145,"smiles":"O=C(O)CCCCc1cn(-c2ccccn2)c2ccccc12","spectrum_id":"CCMSLIB00016213519","spectrum_index":1967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LTD4 antagonist 1","exact_mass":615.202,"inchikey":"ULMFXAMQUGLVGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.209,"smiles":"COc1c(Cc2cn(C)c3c2cc(C(=O)NCC(C)CC(F)(F)F)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016213520","spectrum_index":1968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revatropate","exact_mass":365.166,"inchikey":"VGXACJMXDYPFDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.174,"smiles":"C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1","spectrum_id":"CCMSLIB00016213521","spectrum_index":1969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prucalopride","exact_mass":367.166,"inchikey":"ZPMNHBXQOOVQJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.174,"smiles":"COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1","spectrum_id":"CCMSLIB00016213522","spectrum_index":1970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carafiban","exact_mass":465.202,"inchikey":"SSGOEPXWNBXKPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.21,"smiles":"CCOC(=O)CC(NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O)c1ccccc1","spectrum_id":"CCMSLIB00016213523","spectrum_index":1971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Odapipam","exact_mass":329.118,"inchikey":"SKMVRXPBCSTNKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.126,"smiles":"CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1","spectrum_id":"CCMSLIB00016213525","spectrum_index":1972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radequinil","exact_mass":334.107,"inchikey":"JQOFKKWHXGQABB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.115,"smiles":"COc1cccc(-c2c3cc(-c4noc(C)n4)c(=O)[nH]c3ccn2)c1","spectrum_id":"CCMSLIB00016213526","spectrum_index":1973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icotinib","exact_mass":391.154,"inchikey":"QQLKULDARVNMAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.161,"smiles":"C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1","spectrum_id":"CCMSLIB00016213527","spectrum_index":1974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZED-1227","exact_mass":528.27,"inchikey":"VHGWUSABWIEXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.278,"smiles":"CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O","spectrum_id":"CCMSLIB00016213528","spectrum_index":1975},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZED-1227","exact_mass":528.27,"inchikey":"VHGWUSABWIEXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.26,"smiles":"CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O","spectrum_id":"CCMSLIB00016213529","spectrum_index":1976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprea1_613690","exact_mass":365.141,"inchikey":"LCOLXNYRAYSOSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.149,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1cn(C)c(C)n1)C2C","spectrum_id":"CCMSLIB00016213531","spectrum_index":1977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-17493","exact_mass":434.218,"inchikey":"ODEBBNRINYMIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.226,"smiles":"COc1c(CNC2CCCNC2c2ccccc2)cc2c(c1)CCOC2(C)C(F)(F)F","spectrum_id":"CCMSLIB00016213532","spectrum_index":1978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Davasaicin","exact_mass":370.226,"inchikey":"VVMIHZHLNJMAQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.234,"smiles":"COc1c(OCCN)ccc(CC(=O)NCCCc2cc(C)c(C)cc2)c1","spectrum_id":"CCMSLIB00016213533","spectrum_index":1979},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Davasaicin","exact_mass":370.226,"inchikey":"VVMIHZHLNJMAQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.216,"smiles":"COc1c(OCCN)ccc(CC(=O)NCCCc2cc(C)c(C)cc2)c1","spectrum_id":"CCMSLIB00016213534","spectrum_index":1980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidazenil","exact_mass":398.018,"inchikey":"OCJHYHKWUWSHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.026,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016213535","spectrum_index":1981},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidazenil","exact_mass":398.018,"inchikey":"OCJHYHKWUWSHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.008,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016213536","spectrum_index":1982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LS2265","exact_mass":425.07,"inchikey":"IYNIXDBLAVOMAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.078,"smiles":"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O","spectrum_id":"CCMSLIB00016213537","spectrum_index":1983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPENTHIXOL","exact_mass":434.164,"inchikey":"NJMYODHXAKYRHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.172,"smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016213539","spectrum_index":1984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9826022","exact_mass":583.253,"inchikey":"GQJFGCIETONRNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.261,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016213541","spectrum_index":1985},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9826022","exact_mass":583.253,"inchikey":"GQJFGCIETONRNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.243,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016213542","spectrum_index":1986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162075","exact_mass":378.195,"inchikey":"UWSBEYFISUDRTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.203,"smiles":"CCCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016213543","spectrum_index":1987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"269079-66-5","exact_mass":437.294,"inchikey":"HPUAIJLEUZEGSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.302,"smiles":"CC(C)Cc1ccc(C(C)C(=O)Oc2cccc(C3(O)CCCCC3CN(C)C)c2)cc1","spectrum_id":"CCMSLIB00016213545","spectrum_index":1988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,2,4-Triazine-3(2H)-one, 5,6-bis(4-methoxyphenyl)-2-(3-methyl-2-butenyl)-","exact_mass":377.174,"inchikey":"ACTBTIOGIHVBQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.182,"smiles":"COc1ccc(-c2nc(=O)n(CC=C(C)C)nc2-c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016213546","spectrum_index":1989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL408939","exact_mass":442.145,"inchikey":"ZYCNTFPWNABXJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.153,"smiles":"O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl","spectrum_id":"CCMSLIB00016213548","spectrum_index":1990},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK376501A","exact_mass":531.263,"inchikey":"OIDYMQICWGYEDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.253,"smiles":"COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1","spectrum_id":"CCMSLIB00016213549","spectrum_index":1991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK376501A","exact_mass":531.262,"inchikey":"OIDYMQICWGYEDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.27,"smiles":"COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1","spectrum_id":"CCMSLIB00016213550","spectrum_index":1992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO-3805","exact_mass":503.268,"inchikey":"XWNSOVPLENXWNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.275,"smiles":"Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C","spectrum_id":"CCMSLIB00016213551","spectrum_index":1993},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO-3805","exact_mass":503.268,"inchikey":"XWNSOVPLENXWNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.257,"smiles":"Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C","spectrum_id":"CCMSLIB00016213552","spectrum_index":1994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sinomenine","exact_mass":329.164,"inchikey":"INYYVPJSBIVGPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.171,"smiles":"COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O","spectrum_id":"CCMSLIB00016213553","spectrum_index":1995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"257892-34-5","exact_mass":347.023,"inchikey":"FSDOTMQXIKBFKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.031,"smiles":"COc1c2ncccc2c(C(=O)Nc2c(Cl)ncc(Cl)c2)cc1","spectrum_id":"CCMSLIB00016213554","spectrum_index":1996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasidotin","exact_mass":606.446,"inchikey":"QMCOCIWNMHBIIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.454,"smiles":"CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)(C)C)C(C)C","spectrum_id":"CCMSLIB00016213555","spectrum_index":1997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-Naphtho[2,1-b]thiopyran-1-one, 2-[(2-methyl-1H-imidazol-1-yl)methyl]-","exact_mass":306.084,"inchikey":"OCIJPMWDLRFFCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.091,"smiles":"Cc1nccn1Cc1csc2c(c1=O)c1ccccc1cc2","spectrum_id":"CCMSLIB00016213556","spectrum_index":1998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Davasaicin","exact_mass":370.227,"inchikey":"VVMIHZHLNJMAQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.234,"smiles":"COc1c(OCCN)ccc(CC(=O)NCCCc2cc(C)c(C)cc2)c1","spectrum_id":"CCMSLIB00016213557","spectrum_index":1999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162856","exact_mass":294.137,"inchikey":"POZDQLXUBPQRNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.145,"smiles":"O=C(O)CCCCc1cn(-c2ccccn2)c2ccccc12","spectrum_id":"CCMSLIB00016213558","spectrum_index":2000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPENTHIXOL","exact_mass":434.164,"inchikey":"NJMYODHXAKYRHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.172,"smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016213559","spectrum_index":2001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL185356","exact_mass":450.077,"inchikey":"ANNPALXBOKTDBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.085,"smiles":"CC(C)C(NC(=O)OCc1c(Cl)cc(Cl)cc1)C(=O)NC(CC(=O)O)C(=O)CF","spectrum_id":"CCMSLIB00016213560","spectrum_index":2002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LTD4 antagonist 1","exact_mass":615.2,"inchikey":"ULMFXAMQUGLVGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.208,"smiles":"COc1c(Cc2cn(C)c3c2cc(C(=O)NCC(C)CC(F)(F)F)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016213561","spectrum_index":2003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrithioxin","exact_mass":368.087,"inchikey":"SIXLXDIJGIWWFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.095,"smiles":"Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O","spectrum_id":"CCMSLIB00016213562","spectrum_index":2004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revatropate","exact_mass":365.167,"inchikey":"VGXACJMXDYPFDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.174,"smiles":"C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1","spectrum_id":"CCMSLIB00016213563","spectrum_index":2005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carafiban","exact_mass":465.201,"inchikey":"SSGOEPXWNBXKPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.209,"smiles":"CCOC(=O)CC(NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O)c1ccccc1","spectrum_id":"CCMSLIB00016213565","spectrum_index":2006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Odapipam","exact_mass":329.119,"inchikey":"SKMVRXPBCSTNKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.127,"smiles":"CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1","spectrum_id":"CCMSLIB00016213566","spectrum_index":2007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radequinil","exact_mass":334.107,"inchikey":"JQOFKKWHXGQABB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.115,"smiles":"COc1cccc(-c2c3cc(-c4noc(C)n4)c(=O)[nH]c3ccn2)c1","spectrum_id":"CCMSLIB00016213568","spectrum_index":2008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icotinib","exact_mass":391.154,"inchikey":"QQLKULDARVNMAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.162,"smiles":"C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1","spectrum_id":"CCMSLIB00016213569","spectrum_index":2009},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icotinib","exact_mass":391.154,"inchikey":"QQLKULDARVNMAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.144,"smiles":"C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1","spectrum_id":"CCMSLIB00016213570","spectrum_index":2010},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZED-1227","exact_mass":528.27,"inchikey":"VHGWUSABWIEXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.26,"smiles":"CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O","spectrum_id":"CCMSLIB00016213571","spectrum_index":2011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZED-1227","exact_mass":528.27,"inchikey":"VHGWUSABWIEXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.278,"smiles":"CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O","spectrum_id":"CCMSLIB00016213572","spectrum_index":2012},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprea1_613690","exact_mass":365.141,"inchikey":"LCOLXNYRAYSOSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.131,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1cn(C)c(C)n1)C2C","spectrum_id":"CCMSLIB00016213573","spectrum_index":2013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprea1_613690","exact_mass":365.141,"inchikey":"LCOLXNYRAYSOSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.149,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1cn(C)c(C)n1)C2C","spectrum_id":"CCMSLIB00016213574","spectrum_index":2014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-17493","exact_mass":434.219,"inchikey":"ODEBBNRINYMIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.227,"smiles":"COc1c(CNC2CCCNC2c2ccccc2)cc2c(c1)CCOC2(C)C(F)(F)F","spectrum_id":"CCMSLIB00016213575","spectrum_index":2015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidazenil","exact_mass":398.018,"inchikey":"OCJHYHKWUWSHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.026,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016213576","spectrum_index":2016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LS2265","exact_mass":425.07,"inchikey":"IYNIXDBLAVOMAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.078,"smiles":"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O","spectrum_id":"CCMSLIB00016213577","spectrum_index":2017},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LS2265","exact_mass":425.07,"inchikey":"IYNIXDBLAVOMAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.06,"smiles":"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O","spectrum_id":"CCMSLIB00016213578","spectrum_index":2018},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9826022","exact_mass":583.252,"inchikey":"GQJFGCIETONRNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.242,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016213579","spectrum_index":2019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9826022","exact_mass":583.252,"inchikey":"GQJFGCIETONRNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.26,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016213580","spectrum_index":2020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"269079-66-5","exact_mass":437.294,"inchikey":"HPUAIJLEUZEGSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.302,"smiles":"CC(C)Cc1ccc(C(C)C(=O)Oc2cccc(C3(O)CCCCC3CN(C)C)c2)cc1","spectrum_id":"CCMSLIB00016213581","spectrum_index":2021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,2,4-Triazine-3(2H)-one, 5,6-bis(4-methoxyphenyl)-2-(3-methyl-2-butenyl)-","exact_mass":377.175,"inchikey":"ACTBTIOGIHVBQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.182,"smiles":"COc1ccc(-c2nc(=O)n(CC=C(C)C)nc2-c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016213582","spectrum_index":2022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL408939","exact_mass":442.145,"inchikey":"ZYCNTFPWNABXJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.153,"smiles":"O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl","spectrum_id":"CCMSLIB00016213584","spectrum_index":2023},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK376501A","exact_mass":531.263,"inchikey":"OIDYMQICWGYEDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.253,"smiles":"COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1","spectrum_id":"CCMSLIB00016213585","spectrum_index":2024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK376501A","exact_mass":531.263,"inchikey":"OIDYMQICWGYEDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.27,"smiles":"COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1","spectrum_id":"CCMSLIB00016213586","spectrum_index":2025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO-3805","exact_mass":503.268,"inchikey":"XWNSOVPLENXWNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.276,"smiles":"Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C","spectrum_id":"CCMSLIB00016213587","spectrum_index":2026},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO-3805","exact_mass":503.268,"inchikey":"XWNSOVPLENXWNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.258,"smiles":"Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C","spectrum_id":"CCMSLIB00016213588","spectrum_index":2027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sinomenine","exact_mass":329.163,"inchikey":"INYYVPJSBIVGPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.171,"smiles":"COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O","spectrum_id":"CCMSLIB00016213589","spectrum_index":2028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"257892-34-5","exact_mass":347.023,"inchikey":"FSDOTMQXIKBFKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.031,"smiles":"COc1c2ncccc2c(C(=O)Nc2c(Cl)ncc(Cl)c2)cc1","spectrum_id":"CCMSLIB00016213590","spectrum_index":2029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasidotin","exact_mass":606.447,"inchikey":"QMCOCIWNMHBIIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.455,"smiles":"CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)(C)C)C(C)C","spectrum_id":"CCMSLIB00016213591","spectrum_index":2030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-Naphtho[2,1-b]thiopyran-1-one, 2-[(2-methyl-1H-imidazol-1-yl)methyl]-","exact_mass":306.083,"inchikey":"OCIJPMWDLRFFCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.091,"smiles":"Cc1nccn1Cc1csc2c(c1=O)c1ccccc1cc2","spectrum_id":"CCMSLIB00016213592","spectrum_index":2031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162856","exact_mass":294.137,"inchikey":"POZDQLXUBPQRNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.145,"smiles":"O=C(O)CCCCc1cn(-c2ccccn2)c2ccccc12","spectrum_id":"CCMSLIB00016213593","spectrum_index":2032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPENTHIXOL","exact_mass":434.164,"inchikey":"NJMYODHXAKYRHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.172,"smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016213594","spectrum_index":2033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL185356","exact_mass":450.077,"inchikey":"ANNPALXBOKTDBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.085,"smiles":"CC(C)C(NC(=O)OCc1c(Cl)cc(Cl)cc1)C(=O)NC(CC(=O)O)C(=O)CF","spectrum_id":"CCMSLIB00016213595","spectrum_index":2034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LTD4 antagonist 1","exact_mass":615.202,"inchikey":"ULMFXAMQUGLVGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.209,"smiles":"COc1c(Cc2cn(C)c3c2cc(C(=O)NCC(C)CC(F)(F)F)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016213596","spectrum_index":2035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrithioxin","exact_mass":368.086,"inchikey":"SIXLXDIJGIWWFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.094,"smiles":"Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O","spectrum_id":"CCMSLIB00016213597","spectrum_index":2036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revatropate","exact_mass":365.166,"inchikey":"VGXACJMXDYPFDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.174,"smiles":"C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1","spectrum_id":"CCMSLIB00016213598","spectrum_index":2037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carafiban","exact_mass":465.201,"inchikey":"SSGOEPXWNBXKPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.209,"smiles":"CCOC(=O)CC(NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O)c1ccccc1","spectrum_id":"CCMSLIB00016213599","spectrum_index":2038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Odapipam","exact_mass":329.118,"inchikey":"SKMVRXPBCSTNKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.126,"smiles":"CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1","spectrum_id":"CCMSLIB00016213601","spectrum_index":2039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radequinil","exact_mass":334.107,"inchikey":"JQOFKKWHXGQABB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.115,"smiles":"COc1cccc(-c2c3cc(-c4noc(C)n4)c(=O)[nH]c3ccn2)c1","spectrum_id":"CCMSLIB00016213602","spectrum_index":2040},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radequinil","exact_mass":334.106,"inchikey":"JQOFKKWHXGQABB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.096,"smiles":"COc1cccc(-c2c3cc(-c4noc(C)n4)c(=O)[nH]c3ccn2)c1","spectrum_id":"CCMSLIB00016213603","spectrum_index":2041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icotinib","exact_mass":391.153,"inchikey":"QQLKULDARVNMAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.161,"smiles":"C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1","spectrum_id":"CCMSLIB00016213604","spectrum_index":2042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZED-1227","exact_mass":528.27,"inchikey":"VHGWUSABWIEXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.278,"smiles":"CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O","spectrum_id":"CCMSLIB00016213605","spectrum_index":2043},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZED-1227","exact_mass":528.27,"inchikey":"VHGWUSABWIEXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.26,"smiles":"CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O","spectrum_id":"CCMSLIB00016213606","spectrum_index":2044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprea1_613690","exact_mass":365.141,"inchikey":"LCOLXNYRAYSOSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.149,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1cn(C)c(C)n1)C2C","spectrum_id":"CCMSLIB00016213608","spectrum_index":2045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-17493","exact_mass":434.218,"inchikey":"ODEBBNRINYMIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.226,"smiles":"COc1c(CNC2CCCNC2c2ccccc2)cc2c(c1)CCOC2(C)C(F)(F)F","spectrum_id":"CCMSLIB00016213609","spectrum_index":2046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Davasaicin","exact_mass":370.226,"inchikey":"VVMIHZHLNJMAQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.234,"smiles":"COc1c(OCCN)ccc(CC(=O)NCCCc2cc(C)c(C)cc2)c1","spectrum_id":"CCMSLIB00016213611","spectrum_index":2047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidazenil","exact_mass":398.018,"inchikey":"OCJHYHKWUWSHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.025,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016213612","spectrum_index":2048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LS2265","exact_mass":425.07,"inchikey":"IYNIXDBLAVOMAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.077,"smiles":"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O","spectrum_id":"CCMSLIB00016213614","spectrum_index":2049},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9826022","exact_mass":583.252,"inchikey":"GQJFGCIETONRNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.242,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016213615","spectrum_index":2050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9826022","exact_mass":583.252,"inchikey":"GQJFGCIETONRNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.26,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016213616","spectrum_index":2051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"269079-66-5","exact_mass":437.293,"inchikey":"HPUAIJLEUZEGSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.301,"smiles":"CC(C)Cc1ccc(C(C)C(=O)Oc2cccc(C3(O)CCCCC3CN(C)C)c2)cc1","spectrum_id":"CCMSLIB00016213617","spectrum_index":2052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,2,4-Triazine-3(2H)-one, 5,6-bis(4-methoxyphenyl)-2-(3-methyl-2-butenyl)-","exact_mass":377.174,"inchikey":"ACTBTIOGIHVBQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.182,"smiles":"COc1ccc(-c2nc(=O)n(CC=C(C)C)nc2-c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016213619","spectrum_index":2053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL408939","exact_mass":442.145,"inchikey":"ZYCNTFPWNABXJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.153,"smiles":"O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl","spectrum_id":"CCMSLIB00016213621","spectrum_index":2054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK376501A","exact_mass":531.262,"inchikey":"OIDYMQICWGYEDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.27,"smiles":"COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1","spectrum_id":"CCMSLIB00016213622","spectrum_index":2055},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK376501A","exact_mass":531.262,"inchikey":"OIDYMQICWGYEDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.252,"smiles":"COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1","spectrum_id":"CCMSLIB00016213623","spectrum_index":2056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO-3805","exact_mass":503.267,"inchikey":"XWNSOVPLENXWNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.274,"smiles":"Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C","spectrum_id":"CCMSLIB00016213624","spectrum_index":2057},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO-3805","exact_mass":503.267,"inchikey":"XWNSOVPLENXWNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.256,"smiles":"Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C","spectrum_id":"CCMSLIB00016213625","spectrum_index":2058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Estradiol-3-glucoside","exact_mass":434.228,"inchikey":"NBTNMFAIKGGNJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.236,"smiles":"CC12CCC3c4c(cc(OC5OC(CO)C(O)C(O)C5O)cc4)CCC3C1CCC2O","spectrum_id":"CCMSLIB00016213626","spectrum_index":2059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE","exact_mass":386.269,"inchikey":"MDSVGJAUFNXYRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.276,"smiles":"CNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1","spectrum_id":"CCMSLIB00016213627","spectrum_index":2060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cephaeline","exact_mass":466.284,"inchikey":"DTGZHCFJNDAHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.292,"smiles":"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21","spectrum_id":"CCMSLIB00016213628","spectrum_index":2061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMETINE","exact_mass":480.299,"inchikey":"AUVVAXYIELKVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.307,"smiles":"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21","spectrum_id":"CCMSLIB00016213629","spectrum_index":2062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ko-3290","exact_mass":343.19,"inchikey":"OPEGAEBRVGIBAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.198,"smiles":"C#CC(C)(C)NCC(O)COc1c(C#N)cc(NC(=O)C(C)C)cc1","spectrum_id":"CCMSLIB00016213630","spectrum_index":2063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTS-79018","exact_mass":402.171,"inchikey":"QHLRKDSRGUZHSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.179,"smiles":"COc1ccccc1N1CCC(CNCC2COc3c(cc(Cl)cc3)O2)CC1","spectrum_id":"CCMSLIB00016213631","spectrum_index":2064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linaprazan","exact_mass":366.207,"inchikey":"GHVIMBCFLRTFHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.215,"smiles":"Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1","spectrum_id":"CCMSLIB00016213632","spectrum_index":2065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CARMOXIROLE","exact_mass":374.2,"inchikey":"AFSOIHMEOKEZJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.208,"smiles":"O=C(O)c1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016213633","spectrum_index":2066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"albendazole","exact_mass":265.089,"inchikey":"HXHWSAZORRCQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.096,"smiles":"CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2","spectrum_id":"CCMSLIB00016213634","spectrum_index":2067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tiagabine","exact_mass":375.133,"inchikey":"PBJUNZJWGZTSKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.141,"smiles":"Cc1c(C(=CCCN2CCCC(C(=O)O)C2)c2c(C)ccs2)scc1","spectrum_id":"CCMSLIB00016213635","spectrum_index":2068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Motrazepam","exact_mass":325.107,"inchikey":"CWCAUFWLFIUQHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.114,"smiles":"COCN1C(=O)CN=C(c2ccccc2)c2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016213636","spectrum_index":2069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cetiedil","exact_mass":349.208,"inchikey":"MMNICIJVQJJHHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.216,"smiles":"O=C(OCCN1CCCCCC1)C(c1cscc1)C1CCCCC1","spectrum_id":"CCMSLIB00016213637","spectrum_index":2070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pilaralisib","exact_mass":540.135,"inchikey":"QINPEPAQOBZPOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.143,"smiles":"COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1","spectrum_id":"CCMSLIB00016213638","spectrum_index":2071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LM-1484","exact_mass":464.186,"inchikey":"KBTDCXSSQDGWLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.194,"smiles":"O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc12","spectrum_id":"CCMSLIB00016213639","spectrum_index":2072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benin","exact_mass":337.121,"inchikey":"GOZRRIWDZQPGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.129,"smiles":"CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1","spectrum_id":"CCMSLIB00016213640","spectrum_index":2073},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benin","exact_mass":337.121,"inchikey":"GOZRRIWDZQPGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.111,"smiles":"CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1","spectrum_id":"CCMSLIB00016213641","spectrum_index":2074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mirfentanil","exact_mass":376.191,"inchikey":"BJZZDOLVVLWFHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.198,"smiles":"O=C(c1ccco1)N(c1nccnc1)C1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016213642","spectrum_index":2075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"376640-41-4","exact_mass":428.075,"inchikey":"YDPRNGAPPNPYQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.082,"smiles":"Cc1c(S(=O)(=O)Nc2nc(CC(=O)N3CCN(C)CC3)cs2)cccc1Cl","spectrum_id":"CCMSLIB00016213643","spectrum_index":2076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etilefrine pivalate","exact_mass":265.168,"inchikey":"DRMHNJGOEAYOIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"CCNCC(O)c1cc(OC(=O)C(C)(C)C)ccc1","spectrum_id":"CCMSLIB00016213644","spectrum_index":2077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ilomastat","exact_mass":388.211,"inchikey":"NITYDPDXAAFEIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.219,"smiles":"CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C","spectrum_id":"CCMSLIB00016213645","spectrum_index":2078},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ilomastat","exact_mass":388.211,"inchikey":"NITYDPDXAAFEIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.201,"smiles":"CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C","spectrum_id":"CCMSLIB00016213646","spectrum_index":2079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semagacestat","exact_mass":361.201,"inchikey":"PKXWXXPNHIWQHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.208,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21","spectrum_id":"CCMSLIB00016213647","spectrum_index":2080},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semagacestat","exact_mass":361.201,"inchikey":"PKXWXXPNHIWQHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.164,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21","spectrum_id":"CCMSLIB00016213648","spectrum_index":2081},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semagacestat","exact_mass":361.201,"inchikey":"PKXWXXPNHIWQHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.19,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21","spectrum_id":"CCMSLIB00016213649","spectrum_index":2082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dioxadrol","exact_mass":309.173,"inchikey":"HGKAMARNFGKMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1","spectrum_id":"CCMSLIB00016213650","spectrum_index":2083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(E)-2-(3-(Dimethylamino)propyl)-6-(4-methoxystyryl)phthalazin-1(2H)-one","exact_mass":363.195,"inchikey":"HDFMVHGMQMBXPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.203,"smiles":"COc1ccc(C=Cc2cc3c(cc2)c(=O)n(CCCN(C)C)nc3)cc1","spectrum_id":"CCMSLIB00016213651","spectrum_index":2084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"94936-90-0","exact_mass":407.221,"inchikey":"OYGHXRNCHYRYRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.229,"smiles":"CCn1c(-c2cc(OC)c(OC)cc2)cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O","spectrum_id":"CCMSLIB00016213652","spectrum_index":2085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brivanib alaninate","exact_mass":441.181,"inchikey":"LTEJRLHKIYCEOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.189,"smiles":"Cc1cc2c(ccc(Oc3ncnn4cc(OCC(C)OC(=O)C(C)N)c(C)c34)c2F)[nH]1","spectrum_id":"CCMSLIB00016213653","spectrum_index":2086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daglutril","exact_mass":534.272,"inchikey":"XMQODGUTLZXUGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.28,"smiles":"CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1","spectrum_id":"CCMSLIB00016213654","spectrum_index":2087},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daglutril","exact_mass":534.272,"inchikey":"XMQODGUTLZXUGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.262,"smiles":"CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1","spectrum_id":"CCMSLIB00016213655","spectrum_index":2088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CO 177843","exact_mass":521.314,"inchikey":"URXMRSFPBTZPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.322,"smiles":"COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1","spectrum_id":"CCMSLIB00016213656","spectrum_index":2089},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CO 177843","exact_mass":521.314,"inchikey":"URXMRSFPBTZPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.303,"smiles":"COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1","spectrum_id":"CCMSLIB00016213657","spectrum_index":2090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE","exact_mass":386.269,"inchikey":"MDSVGJAUFNXYRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.276,"smiles":"CNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1","spectrum_id":"CCMSLIB00016213658","spectrum_index":2091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cephaeline","exact_mass":466.284,"inchikey":"DTGZHCFJNDAHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.292,"smiles":"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21","spectrum_id":"CCMSLIB00016213659","spectrum_index":2092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMETINE","exact_mass":480.299,"inchikey":"AUVVAXYIELKVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.307,"smiles":"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21","spectrum_id":"CCMSLIB00016213660","spectrum_index":2093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ko-3290","exact_mass":343.19,"inchikey":"OPEGAEBRVGIBAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.198,"smiles":"C#CC(C)(C)NCC(O)COc1c(C#N)cc(NC(=O)C(C)C)cc1","spectrum_id":"CCMSLIB00016213661","spectrum_index":2094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linaprazan","exact_mass":366.206,"inchikey":"GHVIMBCFLRTFHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.214,"smiles":"Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1","spectrum_id":"CCMSLIB00016213662","spectrum_index":2095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"albendazole","exact_mass":265.089,"inchikey":"HXHWSAZORRCQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.097,"smiles":"CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2","spectrum_id":"CCMSLIB00016213663","spectrum_index":2096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tiagabine","exact_mass":375.134,"inchikey":"PBJUNZJWGZTSKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.141,"smiles":"Cc1c(C(=CCCN2CCCC(C(=O)O)C2)c2c(C)ccs2)scc1","spectrum_id":"CCMSLIB00016213664","spectrum_index":2097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Motrazepam","exact_mass":325.107,"inchikey":"CWCAUFWLFIUQHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.114,"smiles":"COCN1C(=O)CN=C(c2ccccc2)c2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016213665","spectrum_index":2098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cetiedil","exact_mass":349.208,"inchikey":"MMNICIJVQJJHHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.216,"smiles":"O=C(OCCN1CCCCCC1)C(c1cscc1)C1CCCCC1","spectrum_id":"CCMSLIB00016213666","spectrum_index":2099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-332235","exact_mass":408.946,"inchikey":"WTLRWOHEKQGKDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.954,"smiles":"NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2c(Cl)c(Cl)ccc2)c1O","spectrum_id":"CCMSLIB00016213667","spectrum_index":2100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benin","exact_mass":337.121,"inchikey":"GOZRRIWDZQPGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.129,"smiles":"CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1","spectrum_id":"CCMSLIB00016213668","spectrum_index":2101},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benin","exact_mass":337.121,"inchikey":"GOZRRIWDZQPGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.111,"smiles":"CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1","spectrum_id":"CCMSLIB00016213669","spectrum_index":2102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTS-79018","exact_mass":402.171,"inchikey":"QHLRKDSRGUZHSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.179,"smiles":"COc1ccccc1N1CCC(CNCC2COc3c(cc(Cl)cc3)O2)CC1","spectrum_id":"CCMSLIB00016213670","spectrum_index":2103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mirfentanil","exact_mass":376.191,"inchikey":"BJZZDOLVVLWFHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.199,"smiles":"O=C(c1ccco1)N(c1nccnc1)C1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016213671","spectrum_index":2104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"376640-41-4","exact_mass":428.075,"inchikey":"YDPRNGAPPNPYQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.083,"smiles":"Cc1c(S(=O)(=O)Nc2nc(CC(=O)N3CCN(C)CC3)cs2)cccc1Cl","spectrum_id":"CCMSLIB00016213672","spectrum_index":2105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etilefrine pivalate","exact_mass":265.168,"inchikey":"DRMHNJGOEAYOIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"CCNCC(O)c1cc(OC(=O)C(C)(C)C)ccc1","spectrum_id":"CCMSLIB00016213673","spectrum_index":2106},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ilomastat","exact_mass":388.212,"inchikey":"NITYDPDXAAFEIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.201,"smiles":"CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C","spectrum_id":"CCMSLIB00016213674","spectrum_index":2107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ilomastat","exact_mass":388.212,"inchikey":"NITYDPDXAAFEIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.219,"smiles":"CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C","spectrum_id":"CCMSLIB00016213675","spectrum_index":2108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semagacestat","exact_mass":361.2,"inchikey":"PKXWXXPNHIWQHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.208,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21","spectrum_id":"CCMSLIB00016213676","spectrum_index":2109},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semagacestat","exact_mass":361.2,"inchikey":"PKXWXXPNHIWQHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.19,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21","spectrum_id":"CCMSLIB00016213677","spectrum_index":2110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CARMOXIROLE","exact_mass":374.2,"inchikey":"AFSOIHMEOKEZJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.207,"smiles":"O=C(O)c1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016213679","spectrum_index":2111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dioxadrol","exact_mass":309.173,"inchikey":"HGKAMARNFGKMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1","spectrum_id":"CCMSLIB00016213680","spectrum_index":2112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(E)-2-(3-(Dimethylamino)propyl)-6-(4-methoxystyryl)phthalazin-1(2H)-one","exact_mass":363.196,"inchikey":"HDFMVHGMQMBXPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.203,"smiles":"COc1ccc(C=Cc2cc3c(cc2)c(=O)n(CCCN(C)C)nc3)cc1","spectrum_id":"CCMSLIB00016213681","spectrum_index":2113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"94936-90-0","exact_mass":407.222,"inchikey":"OYGHXRNCHYRYRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.229,"smiles":"CCn1c(-c2cc(OC)c(OC)cc2)cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O","spectrum_id":"CCMSLIB00016213682","spectrum_index":2114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brivanib alaninate","exact_mass":441.182,"inchikey":"LTEJRLHKIYCEOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.19,"smiles":"Cc1cc2c(ccc(Oc3ncnn4cc(OCC(C)OC(=O)C(C)N)c(C)c34)c2F)[nH]1","spectrum_id":"CCMSLIB00016213683","spectrum_index":2115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pilaralisib","exact_mass":540.135,"inchikey":"QINPEPAQOBZPOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.142,"smiles":"COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1","spectrum_id":"CCMSLIB00016213684","spectrum_index":2116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daglutril","exact_mass":534.273,"inchikey":"XMQODGUTLZXUGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.281,"smiles":"CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1","spectrum_id":"CCMSLIB00016213685","spectrum_index":2117},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daglutril","exact_mass":534.273,"inchikey":"XMQODGUTLZXUGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.263,"smiles":"CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1","spectrum_id":"CCMSLIB00016213686","spectrum_index":2118},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CO 177843","exact_mass":521.315,"inchikey":"URXMRSFPBTZPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.305,"smiles":"COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1","spectrum_id":"CCMSLIB00016213687","spectrum_index":2119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CO 177843","exact_mass":521.315,"inchikey":"URXMRSFPBTZPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.323,"smiles":"COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1","spectrum_id":"CCMSLIB00016213688","spectrum_index":2120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LM-1484","exact_mass":464.186,"inchikey":"KBTDCXSSQDGWLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.194,"smiles":"O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc12","spectrum_id":"CCMSLIB00016213689","spectrum_index":2121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciclesonide","exact_mass":540.31,"inchikey":"LUKZNWIVRBCLON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.317,"smiles":"CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016213690","spectrum_index":2122},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linaprazan","exact_mass":366.202,"inchikey":"GHVIMBCFLRTFHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.199,"smiles":"Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1","spectrum_id":"CCMSLIB00016213691","spectrum_index":2123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE","exact_mass":386.268,"inchikey":"MDSVGJAUFNXYRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.276,"smiles":"CNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1","spectrum_id":"CCMSLIB00016213692","spectrum_index":2124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cephaeline","exact_mass":466.283,"inchikey":"DTGZHCFJNDAHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.291,"smiles":"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21","spectrum_id":"CCMSLIB00016213693","spectrum_index":2125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMETINE","exact_mass":480.298,"inchikey":"AUVVAXYIELKVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.306,"smiles":"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21","spectrum_id":"CCMSLIB00016213694","spectrum_index":2126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ko-3290","exact_mass":343.19,"inchikey":"OPEGAEBRVGIBAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.197,"smiles":"C#CC(C)(C)NCC(O)COc1c(C#N)cc(NC(=O)C(C)C)cc1","spectrum_id":"CCMSLIB00016213695","spectrum_index":2127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linaprazan","exact_mass":366.206,"inchikey":"GHVIMBCFLRTFHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.213,"smiles":"Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1","spectrum_id":"CCMSLIB00016213696","spectrum_index":2128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CARMOXIROLE","exact_mass":374.199,"inchikey":"AFSOIHMEOKEZJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.207,"smiles":"O=C(O)c1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016213697","spectrum_index":2129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"albendazole","exact_mass":265.089,"inchikey":"HXHWSAZORRCQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.097,"smiles":"CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2","spectrum_id":"CCMSLIB00016213698","spectrum_index":2130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tiagabine","exact_mass":375.132,"inchikey":"PBJUNZJWGZTSKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.14,"smiles":"Cc1c(C(=CCCN2CCCC(C(=O)O)C2)c2c(C)ccs2)scc1","spectrum_id":"CCMSLIB00016213699","spectrum_index":2131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Motrazepam","exact_mass":325.106,"inchikey":"CWCAUFWLFIUQHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.114,"smiles":"COCN1C(=O)CN=C(c2ccccc2)c2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016213700","spectrum_index":2132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cetiedil","exact_mass":349.208,"inchikey":"MMNICIJVQJJHHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.215,"smiles":"O=C(OCCN1CCCCCC1)C(c1cscc1)C1CCCCC1","spectrum_id":"CCMSLIB00016213701","spectrum_index":2133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-332235","exact_mass":408.945,"inchikey":"WTLRWOHEKQGKDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.953,"smiles":"NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2c(Cl)c(Cl)ccc2)c1O","spectrum_id":"CCMSLIB00016213702","spectrum_index":2134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LM-1484","exact_mass":464.185,"inchikey":"KBTDCXSSQDGWLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.193,"smiles":"O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc12","spectrum_id":"CCMSLIB00016213703","spectrum_index":2135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oglufanide","exact_mass":333.132,"inchikey":"LLEUXCDZPQOJMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.14,"smiles":"NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016213705","spectrum_index":2136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benin","exact_mass":337.12,"inchikey":"GOZRRIWDZQPGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.128,"smiles":"CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1","spectrum_id":"CCMSLIB00016213706","spectrum_index":2137},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benin","exact_mass":337.12,"inchikey":"GOZRRIWDZQPGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.11,"smiles":"CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1","spectrum_id":"CCMSLIB00016213707","spectrum_index":2138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTS-79018","exact_mass":402.17,"inchikey":"QHLRKDSRGUZHSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.178,"smiles":"COc1ccccc1N1CCC(CNCC2COc3c(cc(Cl)cc3)O2)CC1","spectrum_id":"CCMSLIB00016213708","spectrum_index":2139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mirfentanil","exact_mass":376.19,"inchikey":"BJZZDOLVVLWFHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.197,"smiles":"O=C(c1ccco1)N(c1nccnc1)C1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016213709","spectrum_index":2140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"376640-41-4","exact_mass":428.074,"inchikey":"YDPRNGAPPNPYQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.082,"smiles":"Cc1c(S(=O)(=O)Nc2nc(CC(=O)N3CCN(C)CC3)cs2)cccc1Cl","spectrum_id":"CCMSLIB00016213710","spectrum_index":2141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etilefrine pivalate","exact_mass":265.168,"inchikey":"DRMHNJGOEAYOIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"CCNCC(O)c1cc(OC(=O)C(C)(C)C)ccc1","spectrum_id":"CCMSLIB00016213711","spectrum_index":2142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ilomastat","exact_mass":388.21,"inchikey":"NITYDPDXAAFEIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.218,"smiles":"CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C","spectrum_id":"CCMSLIB00016213712","spectrum_index":2143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semagacestat","exact_mass":361.2,"inchikey":"PKXWXXPNHIWQHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.208,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21","spectrum_id":"CCMSLIB00016213713","spectrum_index":2144},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semagacestat","exact_mass":361.2,"inchikey":"PKXWXXPNHIWQHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.189,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21","spectrum_id":"CCMSLIB00016213714","spectrum_index":2145},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semagacestat","exact_mass":361.2,"inchikey":"PKXWXXPNHIWQHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.163,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21","spectrum_id":"CCMSLIB00016213715","spectrum_index":2146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dioxadrol","exact_mass":309.173,"inchikey":"HGKAMARNFGKMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.18,"smiles":"c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1","spectrum_id":"CCMSLIB00016213716","spectrum_index":2147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(E)-2-(3-(Dimethylamino)propyl)-6-(4-methoxystyryl)phthalazin-1(2H)-one","exact_mass":363.195,"inchikey":"HDFMVHGMQMBXPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.203,"smiles":"COc1ccc(C=Cc2cc3c(cc2)c(=O)n(CCCN(C)C)nc3)cc1","spectrum_id":"CCMSLIB00016213717","spectrum_index":2148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brivanib alaninate","exact_mass":441.181,"inchikey":"LTEJRLHKIYCEOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.189,"smiles":"Cc1cc2c(ccc(Oc3ncnn4cc(OCC(C)OC(=O)C(C)N)c(C)c34)c2F)[nH]1","spectrum_id":"CCMSLIB00016213718","spectrum_index":2149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"94936-90-0","exact_mass":407.221,"inchikey":"OYGHXRNCHYRYRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.228,"smiles":"CCn1c(-c2cc(OC)c(OC)cc2)cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O","spectrum_id":"CCMSLIB00016213719","spectrum_index":2150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pilaralisib","exact_mass":540.135,"inchikey":"QINPEPAQOBZPOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.143,"smiles":"COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1","spectrum_id":"CCMSLIB00016213720","spectrum_index":2151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daglutril","exact_mass":534.273,"inchikey":"XMQODGUTLZXUGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.28,"smiles":"CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1","spectrum_id":"CCMSLIB00016213721","spectrum_index":2152},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daglutril","exact_mass":534.273,"inchikey":"XMQODGUTLZXUGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.262,"smiles":"CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1","spectrum_id":"CCMSLIB00016213722","spectrum_index":2153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CO 177843","exact_mass":521.314,"inchikey":"URXMRSFPBTZPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.322,"smiles":"COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1","spectrum_id":"CCMSLIB00016213723","spectrum_index":2154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciclesonide","exact_mass":540.309,"inchikey":"LUKZNWIVRBCLON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.317,"smiles":"CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016213724","spectrum_index":2155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Venritidine","exact_mass":378.173,"inchikey":"NIEBFIZWKXFMDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.181,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1","spectrum_id":"CCMSLIB00016213725","spectrum_index":2156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mepyramine","exact_mass":285.185,"inchikey":"YECBIJXISLIIDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.192,"smiles":"COc1ccc(CN(CCN(C)C)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016213726","spectrum_index":2157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tegoprazan","exact_mass":387.14,"inchikey":"CLIQCDHNPDMGSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.148,"smiles":"Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1","spectrum_id":"CCMSLIB00016213727","spectrum_index":2158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(alpha)1 adrenoceptor-MO-1","exact_mass":385.167,"inchikey":"ORJUEHXQOBCAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.175,"smiles":"CC1CN(c2cc(Cl)ccc2)CCN1CCCn1nc2ccccn2c1=O","spectrum_id":"CCMSLIB00016213728","spectrum_index":2159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nintedanib","exact_mass":539.254,"inchikey":"CPMDPSXJELVGJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.262,"smiles":"COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2","spectrum_id":"CCMSLIB00016213729","spectrum_index":2160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8SBZ5D77MS","exact_mass":419.177,"inchikey":"YVIUVYJJSZFGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.184,"smiles":"CC(=O)N1CC(CCN2CC=C(c3c[nH]c4c3ccc(Cl)c4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016213730","spectrum_index":2161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mequitazine","exact_mass":322.151,"inchikey":"HOKDBMAJZXIPGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.159,"smiles":"c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2","spectrum_id":"CCMSLIB00016213731","spectrum_index":2162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-75440","exact_mass":370.205,"inchikey":"UPGXTVJBIFAVHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.213,"smiles":"C=CCc1c2[nH]c3ccccc3c2ccc1OCCCNCc1ccccc1","spectrum_id":"CCMSLIB00016213732","spectrum_index":2163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taranabant","exact_mass":515.159,"inchikey":"QLYKJCMUNUWAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.167,"smiles":"CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1","spectrum_id":"CCMSLIB00016213733","spectrum_index":2164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talotrexin","exact_mass":573.208,"inchikey":"NYQPLPNEESYGNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.216,"smiles":"Nc1nc2ncc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)nc2c(N)n1","spectrum_id":"CCMSLIB00016213734","spectrum_index":2165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bazinaprine","exact_mass":309.159,"inchikey":"KRNDIPHOJLIHRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.167,"smiles":"N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1","spectrum_id":"CCMSLIB00016213735","spectrum_index":2166},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-445167","exact_mass":436.154,"inchikey":"GHCPCZIUEYRYJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.144,"smiles":"Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1","spectrum_id":"CCMSLIB00016213736","spectrum_index":2167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-445167","exact_mass":436.154,"inchikey":"GHCPCZIUEYRYJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.162,"smiles":"Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1","spectrum_id":"CCMSLIB00016213737","spectrum_index":2168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indopanolol","exact_mass":374.14,"inchikey":"KTODVGFADXOWDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.148,"smiles":"Cc1c(Cl)c2c(cccc2OCC(O)CNCCOc2ccccc2)[nH]1","spectrum_id":"CCMSLIB00016213738","spectrum_index":2169},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indopanolol","exact_mass":374.14,"inchikey":"KTODVGFADXOWDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.13,"smiles":"Cc1c(Cl)c2c(cccc2OCC(O)CNCCOc2ccccc2)[nH]1","spectrum_id":"CCMSLIB00016213739","spectrum_index":2170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIP-142","exact_mass":441.191,"inchikey":"HWADWMAQVCHLHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.198,"smiles":"COc1ccc(CC(=O)Nc2c([N+](=O)[O-])cc3OC(C)(C)C(O)C(NC4CC4)c3c2)cc1","spectrum_id":"CCMSLIB00016213740","spectrum_index":2171},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moveltipril","exact_mass":398.188,"inchikey":"QIJLJZOGPPQCOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.177,"smiles":"CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016213741","spectrum_index":2172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moveltipril","exact_mass":398.188,"inchikey":"QIJLJZOGPPQCOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.195,"smiles":"CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016213742","spectrum_index":2173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL182852","exact_mass":422.232,"inchikey":"KJEZELOIMUVVFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.24,"smiles":"Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213743","spectrum_index":2174},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL182852","exact_mass":422.232,"inchikey":"KJEZELOIMUVVFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.222,"smiles":"Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213744","spectrum_index":2175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doramapimod","exact_mass":527.29,"inchikey":"MVCOAUNKQVWQHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.298,"smiles":"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016213745","spectrum_index":2176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.192,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016213746","spectrum_index":2177},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.174,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016213747","spectrum_index":2178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipebuzone","exact_mass":420.249,"inchikey":"XGNKHIPCARGLGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.257,"smiles":"CCCCC1(CN2CCN(C)CC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016213748","spectrum_index":2179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Venritidine","exact_mass":378.173,"inchikey":"NIEBFIZWKXFMDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.181,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1","spectrum_id":"CCMSLIB00016213749","spectrum_index":2180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mepyramine","exact_mass":285.185,"inchikey":"YECBIJXISLIIDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.192,"smiles":"COc1ccc(CN(CCN(C)C)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016213750","spectrum_index":2181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bazinaprine","exact_mass":309.159,"inchikey":"KRNDIPHOJLIHRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.167,"smiles":"N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1","spectrum_id":"CCMSLIB00016213751","spectrum_index":2182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tegoprazan","exact_mass":387.14,"inchikey":"CLIQCDHNPDMGSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.148,"smiles":"Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1","spectrum_id":"CCMSLIB00016213752","spectrum_index":2183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indopanolol","exact_mass":374.14,"inchikey":"KTODVGFADXOWDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.148,"smiles":"Cc1c(Cl)c2c(cccc2OCC(O)CNCCOc2ccccc2)[nH]1","spectrum_id":"CCMSLIB00016213753","spectrum_index":2184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8SBZ5D77MS","exact_mass":419.177,"inchikey":"YVIUVYJJSZFGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.184,"smiles":"CC(=O)N1CC(CCN2CC=C(c3c[nH]c4c3ccc(Cl)c4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016213754","spectrum_index":2185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-75440","exact_mass":370.205,"inchikey":"UPGXTVJBIFAVHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.213,"smiles":"C=CCc1c2[nH]c3ccccc3c2ccc1OCCCNCc1ccccc1","spectrum_id":"CCMSLIB00016213755","spectrum_index":2186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taranabant","exact_mass":515.159,"inchikey":"QLYKJCMUNUWAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.167,"smiles":"CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1","spectrum_id":"CCMSLIB00016213756","spectrum_index":2187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talotrexin","exact_mass":573.209,"inchikey":"NYQPLPNEESYGNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.217,"smiles":"Nc1nc2ncc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)nc2c(N)n1","spectrum_id":"CCMSLIB00016213757","spectrum_index":2188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-445167","exact_mass":436.154,"inchikey":"GHCPCZIUEYRYJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.162,"smiles":"Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1","spectrum_id":"CCMSLIB00016213758","spectrum_index":2189},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-445167","exact_mass":436.154,"inchikey":"GHCPCZIUEYRYJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.144,"smiles":"Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1","spectrum_id":"CCMSLIB00016213759","spectrum_index":2190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(alpha)1 adrenoceptor-MO-1","exact_mass":385.167,"inchikey":"ORJUEHXQOBCAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.175,"smiles":"CC1CN(c2cc(Cl)ccc2)CCN1CCCn1nc2ccccn2c1=O","spectrum_id":"CCMSLIB00016213760","spectrum_index":2191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moveltipril","exact_mass":398.188,"inchikey":"QIJLJZOGPPQCOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.195,"smiles":"CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016213761","spectrum_index":2192},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moveltipril","exact_mass":398.188,"inchikey":"QIJLJZOGPPQCOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.177,"smiles":"CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016213762","spectrum_index":2193},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moveltipril","exact_mass":398.188,"inchikey":"QIJLJZOGPPQCOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.185,"smiles":"CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016213763","spectrum_index":2194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nintedanib","exact_mass":539.253,"inchikey":"CPMDPSXJELVGJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.261,"smiles":"COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2","spectrum_id":"CCMSLIB00016213764","spectrum_index":2195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL182852","exact_mass":422.232,"inchikey":"KJEZELOIMUVVFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.24,"smiles":"Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213765","spectrum_index":2196},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL182852","exact_mass":422.232,"inchikey":"KJEZELOIMUVVFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.222,"smiles":"Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213766","spectrum_index":2197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doramapimod","exact_mass":527.29,"inchikey":"MVCOAUNKQVWQHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.298,"smiles":"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016213767","spectrum_index":2198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tienilic acid","exact_mass":329.952,"inchikey":"AGHANLSBXUWXTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.96,"smiles":"O=C(O)COc1c(Cl)c(Cl)c(C(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00016213768","spectrum_index":2199},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.174,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016213769","spectrum_index":2200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.192,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016213770","spectrum_index":2201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Venritidine","exact_mass":378.173,"inchikey":"NIEBFIZWKXFMDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.18,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1","spectrum_id":"CCMSLIB00016213771","spectrum_index":2202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mepyramine","exact_mass":285.184,"inchikey":"YECBIJXISLIIDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.192,"smiles":"COc1ccc(CN(CCN(C)C)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016213772","spectrum_index":2203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tegoprazan","exact_mass":387.14,"inchikey":"CLIQCDHNPDMGSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.147,"smiles":"Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1","spectrum_id":"CCMSLIB00016213773","spectrum_index":2204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8SBZ5D77MS","exact_mass":419.176,"inchikey":"YVIUVYJJSZFGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.184,"smiles":"CC(=O)N1CC(CCN2CC=C(c3c[nH]c4c3ccc(Cl)c4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016213774","spectrum_index":2205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-75440","exact_mass":370.205,"inchikey":"UPGXTVJBIFAVHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.213,"smiles":"C=CCc1c2[nH]c3ccccc3c2ccc1OCCCNCc1ccccc1","spectrum_id":"CCMSLIB00016213775","spectrum_index":2206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taranabant","exact_mass":515.159,"inchikey":"QLYKJCMUNUWAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.166,"smiles":"CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1","spectrum_id":"CCMSLIB00016213776","spectrum_index":2207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talotrexin","exact_mass":573.208,"inchikey":"NYQPLPNEESYGNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.215,"smiles":"Nc1nc2ncc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)nc2c(N)n1","spectrum_id":"CCMSLIB00016213777","spectrum_index":2208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bazinaprine","exact_mass":309.159,"inchikey":"KRNDIPHOJLIHRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.167,"smiles":"N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1","spectrum_id":"CCMSLIB00016213778","spectrum_index":2209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-445167","exact_mass":436.153,"inchikey":"GHCPCZIUEYRYJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.161,"smiles":"Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1","spectrum_id":"CCMSLIB00016213779","spectrum_index":2210},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-445167","exact_mass":436.153,"inchikey":"GHCPCZIUEYRYJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.143,"smiles":"Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1","spectrum_id":"CCMSLIB00016213780","spectrum_index":2211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(alpha)1 adrenoceptor-MO-1","exact_mass":385.167,"inchikey":"ORJUEHXQOBCAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.175,"smiles":"CC1CN(c2cc(Cl)ccc2)CCN1CCCn1nc2ccccn2c1=O","spectrum_id":"CCMSLIB00016213781","spectrum_index":2212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indopanolol","exact_mass":374.14,"inchikey":"KTODVGFADXOWDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.148,"smiles":"Cc1c(Cl)c2c(cccc2OCC(O)CNCCOc2ccccc2)[nH]1","spectrum_id":"CCMSLIB00016213782","spectrum_index":2213},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moveltipril","exact_mass":398.188,"inchikey":"QIJLJZOGPPQCOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.178,"smiles":"CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016213784","spectrum_index":2214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moveltipril","exact_mass":398.188,"inchikey":"QIJLJZOGPPQCOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.196,"smiles":"CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016213785","spectrum_index":2215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nintedanib","exact_mass":539.252,"inchikey":"CPMDPSXJELVGJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.26,"smiles":"COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2","spectrum_id":"CCMSLIB00016213787","spectrum_index":2216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL182852","exact_mass":422.231,"inchikey":"KJEZELOIMUVVFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.239,"smiles":"Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1","spectrum_id":"CCMSLIB00016213788","spectrum_index":2217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doramapimod","exact_mass":527.289,"inchikey":"MVCOAUNKQVWQHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.297,"smiles":"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016213789","spectrum_index":2218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tienilic acid","exact_mass":329.952,"inchikey":"AGHANLSBXUWXTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.96,"smiles":"O=C(O)COc1c(Cl)c(Cl)c(C(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00016213790","spectrum_index":2219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.191,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016213791","spectrum_index":2220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alniditan","exact_mass":302.211,"inchikey":"QVSXOXCYXPQXMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.219,"smiles":"c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1","spectrum_id":"CCMSLIB00016213792","spectrum_index":2221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirenperone","exact_mass":393.186,"inchikey":"HXCNRYXBZNHDNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.194,"smiles":"Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1","spectrum_id":"CCMSLIB00016213793","spectrum_index":2222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Buparlisib","exact_mass":410.168,"inchikey":"CWHUFRVAEUJCEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.176,"smiles":"Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016213794","spectrum_index":2223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apoatropine","exact_mass":271.158,"inchikey":"WPUIZWXOSDVQJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.165,"smiles":"C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1","spectrum_id":"CCMSLIB00016213795","spectrum_index":2224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRX-07034 free base","exact_mass":453.149,"inchikey":"BSLXKMCHXRCBIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.156,"smiles":"COc1cc(Cl)cc(C(C)Nc2c(S(C)(=O)=O)ccc(N3CCNCC3)c2)c1OC","spectrum_id":"CCMSLIB00016213796","spectrum_index":2225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209481-20-9","exact_mass":451.079,"inchikey":"LOCQRDBFWSXQQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.087,"smiles":"COc1c(N2CCNCC2)cc(NS(=O)(=O)c2c(C)c3c(ccc(Cl)c3)s2)cc1","spectrum_id":"CCMSLIB00016213797","spectrum_index":2226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VP-14637","exact_mass":510.188,"inchikey":"BLUJRJMLDHEMRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.195,"smiles":"Cc1nnnn1N=Cc1cc(C(c2ccc(O)cc2)c2c(O)ccc(C=Nn3nnnc3C)c2)c(O)cc1","spectrum_id":"CCMSLIB00016213798","spectrum_index":2227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mapracorat","exact_mass":462.194,"inchikey":"VJGFOYBQOIPQFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.201,"smiles":"Cc1nc2c(cc1)c(NCC(O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2","spectrum_id":"CCMSLIB00016213799","spectrum_index":2228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121346-32-5","exact_mass":564.266,"inchikey":"GCVFQRRBTCHIPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.274,"smiles":"COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1","spectrum_id":"CCMSLIB00016213800","spectrum_index":2229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sotalol","exact_mass":272.119,"inchikey":"ZBMZVLHSJCTVON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.127,"smiles":"CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016213802","spectrum_index":2230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6beta-Naltrexol","exact_mass":343.179,"inchikey":"JLVNEHKORQFVQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.187,"smiles":"Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CC2)cc1","spectrum_id":"CCMSLIB00016213803","spectrum_index":2231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEFBUPERAZONE","exact_mass":627.153,"inchikey":"SMSRCGPDNDCXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.161,"smiles":"CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O","spectrum_id":"CCMSLIB00016213804","spectrum_index":2232},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEFBUPERAZONE","exact_mass":627.153,"inchikey":"SMSRCGPDNDCXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":650.143,"smiles":"CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O","spectrum_id":"CCMSLIB00016213805","spectrum_index":2233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDECAINIDE","exact_mass":308.189,"inchikey":"UCEWGESNIULAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.197,"smiles":"CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016213806","spectrum_index":2234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"moxifloxacin","exact_mass":401.175,"inchikey":"FABPRXSRWADJSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.183,"smiles":"COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016213807","spectrum_index":2235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propentofylline","exact_mass":306.169,"inchikey":"RBQOQRRFDPXAGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.177,"smiles":"CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C","spectrum_id":"CCMSLIB00016213809","spectrum_index":2236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Famprofazone","exact_mass":377.247,"inchikey":"GNUXVOXXWGNPIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.255,"smiles":"CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016213810","spectrum_index":2237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Add 196022","exact_mass":293.082,"inchikey":"XFETUZOSYZRHMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.09,"smiles":"COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C","spectrum_id":"CCMSLIB00016213811","spectrum_index":2238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoliflodacin","exact_mass":487.151,"inchikey":"ZSWMIFNWDQEXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.159,"smiles":"CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4","spectrum_id":"CCMSLIB00016213812","spectrum_index":2239},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoliflodacin","exact_mass":487.151,"inchikey":"ZSWMIFNWDQEXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.141,"smiles":"CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4","spectrum_id":"CCMSLIB00016213813","spectrum_index":2240},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.125,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016213814","spectrum_index":2241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.143,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016213815","spectrum_index":2242},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.099,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016213816","spectrum_index":2243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.229,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.237,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016213817","spectrum_index":2244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alniditan","exact_mass":302.211,"inchikey":"QVSXOXCYXPQXMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.219,"smiles":"c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1","spectrum_id":"CCMSLIB00016213818","spectrum_index":2245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirenperone","exact_mass":393.186,"inchikey":"HXCNRYXBZNHDNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.194,"smiles":"Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1","spectrum_id":"CCMSLIB00016213819","spectrum_index":2246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apoatropine","exact_mass":271.158,"inchikey":"WPUIZWXOSDVQJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.166,"smiles":"C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1","spectrum_id":"CCMSLIB00016213820","spectrum_index":2247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRX-07034 free base","exact_mass":453.149,"inchikey":"BSLXKMCHXRCBIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.157,"smiles":"COc1cc(Cl)cc(C(C)Nc2c(S(C)(=O)=O)ccc(N3CCNCC3)c2)c1OC","spectrum_id":"CCMSLIB00016213821","spectrum_index":2248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209481-20-9","exact_mass":451.08,"inchikey":"LOCQRDBFWSXQQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.088,"smiles":"COc1c(N2CCNCC2)cc(NS(=O)(=O)c2c(C)c3c(ccc(Cl)c3)s2)cc1","spectrum_id":"CCMSLIB00016213822","spectrum_index":2249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VP-14637","exact_mass":510.187,"inchikey":"BLUJRJMLDHEMRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.195,"smiles":"Cc1nnnn1N=Cc1cc(C(c2ccc(O)cc2)c2c(O)ccc(C=Nn3nnnc3C)c2)c(O)cc1","spectrum_id":"CCMSLIB00016213823","spectrum_index":2250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoliflodacin","exact_mass":487.151,"inchikey":"ZSWMIFNWDQEXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.159,"smiles":"CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4","spectrum_id":"CCMSLIB00016213824","spectrum_index":2251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mapracorat","exact_mass":462.194,"inchikey":"VJGFOYBQOIPQFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.202,"smiles":"Cc1nc2c(cc1)c(NCC(O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2","spectrum_id":"CCMSLIB00016213825","spectrum_index":2252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sotalol","exact_mass":272.12,"inchikey":"ZBMZVLHSJCTVON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.127,"smiles":"CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016213826","spectrum_index":2253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6beta-Naltrexol","exact_mass":343.18,"inchikey":"JLVNEHKORQFVQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.187,"smiles":"Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CC2)cc1","spectrum_id":"CCMSLIB00016213827","spectrum_index":2254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEFBUPERAZONE","exact_mass":627.151,"inchikey":"SMSRCGPDNDCXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.159,"smiles":"CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O","spectrum_id":"CCMSLIB00016213828","spectrum_index":2255},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEFBUPERAZONE","exact_mass":627.151,"inchikey":"SMSRCGPDNDCXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":650.141,"smiles":"CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O","spectrum_id":"CCMSLIB00016213829","spectrum_index":2256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDECAINIDE","exact_mass":308.19,"inchikey":"UCEWGESNIULAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.198,"smiles":"CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016213830","spectrum_index":2257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Buparlisib","exact_mass":410.168,"inchikey":"CWHUFRVAEUJCEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.176,"smiles":"Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016213831","spectrum_index":2258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propentofylline","exact_mass":306.169,"inchikey":"RBQOQRRFDPXAGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.177,"smiles":"CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C","spectrum_id":"CCMSLIB00016213832","spectrum_index":2259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Famprofazone","exact_mass":377.248,"inchikey":"GNUXVOXXWGNPIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.255,"smiles":"CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016213834","spectrum_index":2260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Add 196022","exact_mass":293.082,"inchikey":"XFETUZOSYZRHMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.09,"smiles":"COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C","spectrum_id":"CCMSLIB00016213835","spectrum_index":2261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121346-32-5","exact_mass":564.265,"inchikey":"GCVFQRRBTCHIPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.273,"smiles":"COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1","spectrum_id":"CCMSLIB00016213836","spectrum_index":2262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.143,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016213837","spectrum_index":2263},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.125,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016213838","spectrum_index":2264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.229,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.237,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016213839","spectrum_index":2265},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.229,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.219,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016213840","spectrum_index":2266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fumagillin","exact_mass":458.228,"inchikey":"NGGMYCMLYOUNGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.235,"smiles":"COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C","spectrum_id":"CCMSLIB00016213841","spectrum_index":2267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alniditan","exact_mass":302.211,"inchikey":"QVSXOXCYXPQXMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.219,"smiles":"c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1","spectrum_id":"CCMSLIB00016213842","spectrum_index":2268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirenperone","exact_mass":393.185,"inchikey":"HXCNRYXBZNHDNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.193,"smiles":"Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1","spectrum_id":"CCMSLIB00016213843","spectrum_index":2269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Buparlisib","exact_mass":410.168,"inchikey":"CWHUFRVAEUJCEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.176,"smiles":"Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016213844","spectrum_index":2270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apoatropine","exact_mass":271.158,"inchikey":"WPUIZWXOSDVQJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.165,"smiles":"C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1","spectrum_id":"CCMSLIB00016213845","spectrum_index":2271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRX-07034 free base","exact_mass":453.149,"inchikey":"BSLXKMCHXRCBIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.156,"smiles":"COc1cc(Cl)cc(C(C)Nc2c(S(C)(=O)=O)ccc(N3CCNCC3)c2)c1OC","spectrum_id":"CCMSLIB00016213846","spectrum_index":2272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mapracorat","exact_mass":462.193,"inchikey":"VJGFOYBQOIPQFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.201,"smiles":"Cc1nc2c(cc1)c(NCC(O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2","spectrum_id":"CCMSLIB00016213847","spectrum_index":2273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sotalol","exact_mass":272.119,"inchikey":"ZBMZVLHSJCTVON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.127,"smiles":"CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016213848","spectrum_index":2274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6beta-Naltrexol","exact_mass":343.178,"inchikey":"JLVNEHKORQFVQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.186,"smiles":"Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CC2)cc1","spectrum_id":"CCMSLIB00016213849","spectrum_index":2275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDECAINIDE","exact_mass":308.189,"inchikey":"UCEWGESNIULAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.197,"smiles":"CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016213850","spectrum_index":2276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propentofylline","exact_mass":306.169,"inchikey":"RBQOQRRFDPXAGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.176,"smiles":"CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C","spectrum_id":"CCMSLIB00016213852","spectrum_index":2277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Famprofazone","exact_mass":377.246,"inchikey":"GNUXVOXXWGNPIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.254,"smiles":"CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016213853","spectrum_index":2278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Add 196022","exact_mass":293.082,"inchikey":"XFETUZOSYZRHMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.09,"smiles":"COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C","spectrum_id":"CCMSLIB00016213854","spectrum_index":2279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VP-14637","exact_mass":510.188,"inchikey":"BLUJRJMLDHEMRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.195,"smiles":"Cc1nnnn1N=Cc1cc(C(c2ccc(O)cc2)c2c(O)ccc(C=Nn3nnnc3C)c2)c(O)cc1","spectrum_id":"CCMSLIB00016213855","spectrum_index":2280},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoliflodacin","exact_mass":487.15,"inchikey":"ZSWMIFNWDQEXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.14,"smiles":"CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4","spectrum_id":"CCMSLIB00016213856","spectrum_index":2281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoliflodacin","exact_mass":487.15,"inchikey":"ZSWMIFNWDQEXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.158,"smiles":"CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4","spectrum_id":"CCMSLIB00016213857","spectrum_index":2282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121346-32-5","exact_mass":564.267,"inchikey":"GCVFQRRBTCHIPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.275,"smiles":"COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1","spectrum_id":"CCMSLIB00016213858","spectrum_index":2283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexecadotril","exact_mass":385.134,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.142,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016213859","spectrum_index":2284},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexecadotril","exact_mass":385.134,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.124,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016213860","spectrum_index":2285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11-Deoxy-PGE1","exact_mass":338.243,"inchikey":"DPNOTBLPQOITGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.251,"smiles":"CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)O","spectrum_id":"CCMSLIB00016213861","spectrum_index":2286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.228,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.236,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016213862","spectrum_index":2287},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.228,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.218,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016213863","spectrum_index":2288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Convallatoxin","exact_mass":550.275,"inchikey":"HULMNSIAKWANQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.282,"smiles":"CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016213864","spectrum_index":2289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LAVOLTIDINE","exact_mass":359.232,"inchikey":"VTLNPNNUIJHJQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.24,"smiles":"Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016213865","spectrum_index":2290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Intoplicine","exact_mass":348.195,"inchikey":"QROONAIPJKQFMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.203,"smiles":"Cc1cnc(NCCCN(C)C)c2c1[nH]c1c2c2c(cc1)cc(O)cc2","spectrum_id":"CCMSLIB00016213866","spectrum_index":2291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bimoclomol","exact_mass":297.125,"inchikey":"NMOVJBAGBXIKCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.133,"smiles":"OC(CON=C(Cl)c1cnccc1)CN1CCCCC1","spectrum_id":"CCMSLIB00016213867","spectrum_index":2292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Barucainide","exact_mass":354.231,"inchikey":"KXSKBNFNSAMNEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.238,"smiles":"Cc1c(OCCCCNC(C)C)c2c(COC2)c(Cc2ccccc2)n1","spectrum_id":"CCMSLIB00016213868","spectrum_index":2293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160760","exact_mass":423.157,"inchikey":"BHTKHJZCTLBYFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.165,"smiles":"NC(N)=NCCCC(NC(=O)CNC(=O)CCSC(=O)c1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016213869","spectrum_index":2294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adenosine antagonist-1","exact_mass":359.095,"inchikey":"YNGFNKUXMJZNCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.103,"smiles":"Cc1nccn1-c1c(-c2cccc(C#N)c2)nc(Nc2nccnc2)s1","spectrum_id":"CCMSLIB00016213870","spectrum_index":2295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"146998-34-7","exact_mass":336.184,"inchikey":"QJPPEMXOOWNICQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.192,"smiles":"c1ccc2CC(N3CCN(c4c5OCCOc5ccc4)CC3)Cc2c1","spectrum_id":"CCMSLIB00016213871","spectrum_index":2296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gabexate","exact_mass":321.169,"inchikey":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.177,"smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1","spectrum_id":"CCMSLIB00016213872","spectrum_index":2297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"perphenazine","exact_mass":403.149,"inchikey":"RGCVKNLCSQQDEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.156,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016213873","spectrum_index":2298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY 60-7550","exact_mass":476.243,"inchikey":"MYTWFJKBZGMYCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.251,"smiles":"COc1c(OC)cc(Cc2nn3c(C(CCCc4ccccc4)C(C)O)nc(C)c3c(=O)[nH]2)cc1","spectrum_id":"CCMSLIB00016213874","spectrum_index":2299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bretazenil","exact_mass":417.069,"inchikey":"LWUDDYHYYNNIQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.077,"smiles":"CC(C)(C)OC(=O)c1c2C3CCCN3C(=O)c3c(cccc3Br)-n2cn1","spectrum_id":"CCMSLIB00016213875","spectrum_index":2300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4449096","exact_mass":602.298,"inchikey":"FPYPCCMYCGEALM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.306,"smiles":"COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cnccc2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016213876","spectrum_index":2301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sunepitron","exact_mass":329.186,"inchikey":"UXWBIYCPUVWKHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.193,"smiles":"O=C1CCC(=O)N1CC1CCC2CN(c3ncccn3)CCN2C1","spectrum_id":"CCMSLIB00016213877","spectrum_index":2302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revatropate","exact_mass":365.166,"inchikey":"VGXACJMXDYPFDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.174,"smiles":"C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1","spectrum_id":"CCMSLIB00016213878","spectrum_index":2303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PIRMENOL","exact_mass":338.236,"inchikey":"APUDBKTWDCXQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.244,"smiles":"CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1","spectrum_id":"CCMSLIB00016213879","spectrum_index":2304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tramadol N-Oxide","exact_mass":279.184,"inchikey":"HBXKSXMNNGHBEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.192,"smiles":"COc1cccc(C2(O)CCCCC2C[N+](C)(C)[O-])c1","spectrum_id":"CCMSLIB00016213880","spectrum_index":2305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163208","exact_mass":409.2,"inchikey":"DERUTCGXSAXUIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.208,"smiles":"CN(C)CCCN1C(=O)C2C3CC(OC(=O)c4c[nH]c5ccccc45)C(C3)C2C1=O","spectrum_id":"CCMSLIB00016213881","spectrum_index":2306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bepafant","exact_mass":467.118,"inchikey":"FWYVRZOREBYLCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.126,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc4c3CC(C(=O)N3CCOCC3)C4)-n12","spectrum_id":"CCMSLIB00016213882","spectrum_index":2307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(z)-2-methoxy-5-(3,4,5-trimethoxystyryl)aniline","exact_mass":315.147,"inchikey":"QSAMWSFELUCKOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.155,"smiles":"COc1c(N)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00016213883","spectrum_index":2308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"515141-51-2","exact_mass":481.123,"inchikey":"MWULMTACIBZPGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.13,"smiles":"COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1","spectrum_id":"CCMSLIB00016213884","spectrum_index":2309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TCV-295","exact_mass":365.977,"inchikey":"YUEQBWZPZJXBHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.985,"smiles":"CC1(C)N=C(c2cccc[n+]2[O-])c2cc(Br)c(Cl)cc2O1","spectrum_id":"CCMSLIB00016213885","spectrum_index":2310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-67657","exact_mass":425.191,"inchikey":"QSUSKMBNZQHHPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.198,"smiles":"OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1","spectrum_id":"CCMSLIB00016213886","spectrum_index":2311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CL-329167","exact_mass":508.259,"inchikey":"XZCUIMYYMKTCBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.267,"smiles":"CCCCc1nc2c(cc(C(C)(C)OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016213887","spectrum_index":2312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.19,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.198,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016213888","spectrum_index":2313},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.189,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.179,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016213889","spectrum_index":2314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alpha-Mangostin","exact_mass":410.173,"inchikey":"GNRIZKKCNOBBMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.181,"smiles":"COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O","spectrum_id":"CCMSLIB00016213890","spectrum_index":2315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LAVOLTIDINE","exact_mass":359.232,"inchikey":"VTLNPNNUIJHJQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.24,"smiles":"Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016213891","spectrum_index":2316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Intoplicine","exact_mass":348.195,"inchikey":"QROONAIPJKQFMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.203,"smiles":"Cc1cnc(NCCCN(C)C)c2c1[nH]c1c2c2c(cc1)cc(O)cc2","spectrum_id":"CCMSLIB00016213892","spectrum_index":2317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bimoclomol","exact_mass":297.125,"inchikey":"NMOVJBAGBXIKCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.133,"smiles":"OC(CON=C(Cl)c1cnccc1)CN1CCCCC1","spectrum_id":"CCMSLIB00016213893","spectrum_index":2318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Barucainide","exact_mass":354.231,"inchikey":"KXSKBNFNSAMNEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.239,"smiles":"Cc1c(OCCCCNC(C)C)c2c(COC2)c(Cc2ccccc2)n1","spectrum_id":"CCMSLIB00016213894","spectrum_index":2319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160760","exact_mass":423.158,"inchikey":"BHTKHJZCTLBYFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.166,"smiles":"NC(N)=NCCCC(NC(=O)CNC(=O)CCSC(=O)c1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016213895","spectrum_index":2320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adenosine antagonist-1","exact_mass":359.096,"inchikey":"YNGFNKUXMJZNCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.104,"smiles":"Cc1nccn1-c1c(-c2cccc(C#N)c2)nc(Nc2nccnc2)s1","spectrum_id":"CCMSLIB00016213896","spectrum_index":2321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"146998-34-7","exact_mass":336.185,"inchikey":"QJPPEMXOOWNICQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.193,"smiles":"c1ccc2CC(N3CCN(c4c5OCCOc5ccc4)CC3)Cc2c1","spectrum_id":"CCMSLIB00016213897","spectrum_index":2322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gabexate","exact_mass":321.17,"inchikey":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.177,"smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1","spectrum_id":"CCMSLIB00016213898","spectrum_index":2323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"perphenazine","exact_mass":403.149,"inchikey":"RGCVKNLCSQQDEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.157,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016213899","spectrum_index":2324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY 60-7550","exact_mass":476.243,"inchikey":"MYTWFJKBZGMYCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.25,"smiles":"COc1c(OC)cc(Cc2nn3c(C(CCCc4ccccc4)C(C)O)nc(C)c3c(=O)[nH]2)cc1","spectrum_id":"CCMSLIB00016213900","spectrum_index":2325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bretazenil","exact_mass":417.069,"inchikey":"LWUDDYHYYNNIQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.076,"smiles":"CC(C)(C)OC(=O)c1c2C3CCCN3C(=O)c3c(cccc3Br)-n2cn1","spectrum_id":"CCMSLIB00016213901","spectrum_index":2326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sunepitron","exact_mass":329.186,"inchikey":"UXWBIYCPUVWKHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.194,"smiles":"O=C1CCC(=O)N1CC1CCC2CN(c3ncccn3)CCN2C1","spectrum_id":"CCMSLIB00016213902","spectrum_index":2327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revatropate","exact_mass":365.167,"inchikey":"VGXACJMXDYPFDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.175,"smiles":"C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1","spectrum_id":"CCMSLIB00016213903","spectrum_index":2328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PIRMENOL","exact_mass":338.236,"inchikey":"APUDBKTWDCXQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.244,"smiles":"CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1","spectrum_id":"CCMSLIB00016213904","spectrum_index":2329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tramadol N-Oxide","exact_mass":279.184,"inchikey":"HBXKSXMNNGHBEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.192,"smiles":"COc1cccc(C2(O)CCCCC2C[N+](C)(C)[O-])c1","spectrum_id":"CCMSLIB00016213905","spectrum_index":2330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163208","exact_mass":409.201,"inchikey":"DERUTCGXSAXUIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.208,"smiles":"CN(C)CCCN1C(=O)C2C3CC(OC(=O)c4c[nH]c5ccccc45)C(C3)C2C1=O","spectrum_id":"CCMSLIB00016213906","spectrum_index":2331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bepafant","exact_mass":467.119,"inchikey":"FWYVRZOREBYLCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.126,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc4c3CC(C(=O)N3CCOCC3)C4)-n12","spectrum_id":"CCMSLIB00016213907","spectrum_index":2332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(z)-2-methoxy-5-(3,4,5-trimethoxystyryl)aniline","exact_mass":315.147,"inchikey":"QSAMWSFELUCKOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.155,"smiles":"COc1c(N)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00016213908","spectrum_index":2333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"515141-51-2","exact_mass":481.123,"inchikey":"MWULMTACIBZPGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.131,"smiles":"COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1","spectrum_id":"CCMSLIB00016213909","spectrum_index":2334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TCV-295","exact_mass":365.977,"inchikey":"YUEQBWZPZJXBHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.985,"smiles":"CC1(C)N=C(c2cccc[n+]2[O-])c2cc(Br)c(Cl)cc2O1","spectrum_id":"CCMSLIB00016213911","spectrum_index":2335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-67657","exact_mass":425.19,"inchikey":"QSUSKMBNZQHHPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.198,"smiles":"OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1","spectrum_id":"CCMSLIB00016213912","spectrum_index":2336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4449096","exact_mass":602.298,"inchikey":"FPYPCCMYCGEALM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.305,"smiles":"COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cnccc2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016213913","spectrum_index":2337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CL-329167","exact_mass":508.258,"inchikey":"XZCUIMYYMKTCBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.266,"smiles":"CCCCc1nc2c(cc(C(C)(C)OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016213914","spectrum_index":2338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.189,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.197,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016213915","spectrum_index":2339},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilnidipine","exact_mass":492.189,"inchikey":"KJEBULYHNRNJTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.179,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016213916","spectrum_index":2340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alpha-Mangostin","exact_mass":410.173,"inchikey":"GNRIZKKCNOBBMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.181,"smiles":"COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O","spectrum_id":"CCMSLIB00016213917","spectrum_index":2341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-633","exact_mass":436.197,"inchikey":"JFCXCBBSUORTNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.204,"smiles":"CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O","spectrum_id":"CCMSLIB00016213918","spectrum_index":2342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telenzepine","exact_mass":370.147,"inchikey":"VSWPGAIWKHPTKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.154,"smiles":"Cc1c2c(cs1)C(=O)Nc1ccccc1N2C(=O)CN1CCN(C)CC1","spectrum_id":"CCMSLIB00016213919","spectrum_index":2343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Buflomedil","exact_mass":307.178,"inchikey":"OWYLAEYXIQKAOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.186,"smiles":"COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1","spectrum_id":"CCMSLIB00016213920","spectrum_index":2344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GALDANSETRON","exact_mass":293.153,"inchikey":"ZRIRTEMBXFFOGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1","spectrum_id":"CCMSLIB00016213921","spectrum_index":2345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorcinadol","exact_mass":314.13,"inchikey":"NCPBMOFVRBEVJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.137,"smiles":"Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016213922","spectrum_index":2346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"139191-80-3","exact_mass":305.153,"inchikey":"SBUFZXRNKJQHLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.161,"smiles":"CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O","spectrum_id":"CCMSLIB00016213923","spectrum_index":2347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8233841","exact_mass":369.116,"inchikey":"XEOZUNWHXSYISM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.124,"smiles":"CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O","spectrum_id":"CCMSLIB00016213924","spectrum_index":2348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prenoxdiazine","exact_mass":361.216,"inchikey":"PXZDWASDNFWKSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.224,"smiles":"c1ccc(C(Cc2noc(CCN3CCCCC3)n2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016213925","spectrum_index":2349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alnespirone","exact_mass":442.283,"inchikey":"DLLULNTXJPATBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.291,"smiles":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2","spectrum_id":"CCMSLIB00016213926","spectrum_index":2350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FRENTIZOLE","exact_mass":299.073,"inchikey":"JHBWYQRKOUBPCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.081,"smiles":"COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2","spectrum_id":"CCMSLIB00016213927","spectrum_index":2351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9061654","exact_mass":414.211,"inchikey":"JMNBNUMMQJHTOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.219,"smiles":"Fc1cc2c(cc1)C(N1CCN(CC=Cc3ccccc3)CC1)c1ccccc1CO2","spectrum_id":"CCMSLIB00016213928","spectrum_index":2352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pibutidine","exact_mass":356.185,"inchikey":"XMDYZASWLGWIPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.193,"smiles":"Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O","spectrum_id":"CCMSLIB00016213929","spectrum_index":2353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mexazolam","exact_mass":362.059,"inchikey":"ANUCDXCTICZJRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.067,"smiles":"CC1COC2(c3ccccc3Cl)c3c(ccc(Cl)c3)NC(=O)CN12","spectrum_id":"CCMSLIB00016213930","spectrum_index":2354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162162","exact_mass":412.06,"inchikey":"JXKGTOUCNDDMOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.067,"smiles":"COc1c(OC2CCC(O)C2)cc(C(=O)N=c2c(Cl)cn(O)cc2Cl)cc1","spectrum_id":"CCMSLIB00016213931","spectrum_index":2355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A-80556","exact_mass":417.13,"inchikey":"CQSCBORSOIETFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.138,"smiles":"CC1CC(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1","spectrum_id":"CCMSLIB00016213932","spectrum_index":2356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159770","exact_mass":356.193,"inchikey":"NLHSAORUHYEBFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.201,"smiles":"CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1","spectrum_id":"CCMSLIB00016213933","spectrum_index":2357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiocolchicine.","exact_mass":415.146,"inchikey":"CMEGANPVAXDBPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.153,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2","spectrum_id":"CCMSLIB00016213934","spectrum_index":2358},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiocolchicine.","exact_mass":415.146,"inchikey":"CMEGANPVAXDBPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.135,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2","spectrum_id":"CCMSLIB00016213935","spectrum_index":2359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163328","exact_mass":429.157,"inchikey":"ULQOBYILCHQFDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.165,"smiles":"CCOC(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1","spectrum_id":"CCMSLIB00016213936","spectrum_index":2360},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propanidid","exact_mass":337.189,"inchikey":"KEJXLQUPYHWCNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.179,"smiles":"CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016213937","spectrum_index":2361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11beta-HSD1-IN-1","exact_mass":399.076,"inchikey":"RLMHTTIIAURQCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.084,"smiles":"Cn1c(-c2c(Cl)cc(F)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F","spectrum_id":"CCMSLIB00016213938","spectrum_index":2362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"86283-81-0","exact_mass":347.246,"inchikey":"IVJOAORQVUYFDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.254,"smiles":"COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016213939","spectrum_index":2363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desethyl kbt-3022","exact_mass":420.114,"inchikey":"KJSPVPWIMGZXOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.122,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)sc(-c3cccn3CC(=O)O)n2)cc1","spectrum_id":"CCMSLIB00016213940","spectrum_index":2364},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talmetacin","exact_mass":489.097,"inchikey":"XYRIRLDHOQSNLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.087,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21","spectrum_id":"CCMSLIB00016213941","spectrum_index":2365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telenzepine","exact_mass":370.147,"inchikey":"VSWPGAIWKHPTKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.155,"smiles":"Cc1c2c(cs1)C(=O)Nc1ccccc1N2C(=O)CN1CCN(C)CC1","spectrum_id":"CCMSLIB00016213942","spectrum_index":2366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Buflomedil","exact_mass":307.179,"inchikey":"OWYLAEYXIQKAOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.187,"smiles":"COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1","spectrum_id":"CCMSLIB00016213943","spectrum_index":2367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GALDANSETRON","exact_mass":293.153,"inchikey":"ZRIRTEMBXFFOGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1","spectrum_id":"CCMSLIB00016213944","spectrum_index":2368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorcinadol","exact_mass":314.13,"inchikey":"NCPBMOFVRBEVJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.138,"smiles":"Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016213945","spectrum_index":2369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8233841","exact_mass":369.117,"inchikey":"XEOZUNWHXSYISM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.125,"smiles":"CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O","spectrum_id":"CCMSLIB00016213946","spectrum_index":2370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prenoxdiazine","exact_mass":361.216,"inchikey":"PXZDWASDNFWKSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.224,"smiles":"c1ccc(C(Cc2noc(CCN3CCCCC3)n2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016213947","spectrum_index":2371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alnespirone","exact_mass":442.284,"inchikey":"DLLULNTXJPATBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.292,"smiles":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2","spectrum_id":"CCMSLIB00016213948","spectrum_index":2372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FRENTIZOLE","exact_mass":299.073,"inchikey":"JHBWYQRKOUBPCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.081,"smiles":"COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2","spectrum_id":"CCMSLIB00016213949","spectrum_index":2373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182498-32-4","exact_mass":350.986,"inchikey":"MQBZVUNNWUIPMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.994,"smiles":"O=C(Nc1c(O)cc([N+](=O)[O-])cc1)Nc1ccccc1Br","spectrum_id":"CCMSLIB00016213950","spectrum_index":2374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11beta-HSD1-IN-1","exact_mass":399.077,"inchikey":"RLMHTTIIAURQCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.085,"smiles":"Cn1c(-c2c(Cl)cc(F)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F","spectrum_id":"CCMSLIB00016213951","spectrum_index":2375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pibutidine","exact_mass":356.186,"inchikey":"XMDYZASWLGWIPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.194,"smiles":"Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O","spectrum_id":"CCMSLIB00016213952","spectrum_index":2376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mexazolam","exact_mass":362.059,"inchikey":"ANUCDXCTICZJRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.067,"smiles":"CC1COC2(c3ccccc3Cl)c3c(ccc(Cl)c3)NC(=O)CN12","spectrum_id":"CCMSLIB00016213953","spectrum_index":2377},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162162","exact_mass":412.059,"inchikey":"JXKGTOUCNDDMOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.049,"smiles":"COc1c(OC2CCC(O)C2)cc(C(=O)N=c2c(Cl)cn(O)cc2Cl)cc1","spectrum_id":"CCMSLIB00016213954","spectrum_index":2378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162162","exact_mass":412.059,"inchikey":"JXKGTOUCNDDMOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.067,"smiles":"COc1c(OC2CCC(O)C2)cc(C(=O)N=c2c(Cl)cn(O)cc2Cl)cc1","spectrum_id":"CCMSLIB00016213955","spectrum_index":2379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A-80556","exact_mass":417.13,"inchikey":"CQSCBORSOIETFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.138,"smiles":"CC1CC(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1","spectrum_id":"CCMSLIB00016213956","spectrum_index":2380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"139191-80-3","exact_mass":305.153,"inchikey":"SBUFZXRNKJQHLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.161,"smiles":"CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O","spectrum_id":"CCMSLIB00016213957","spectrum_index":2381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159770","exact_mass":356.193,"inchikey":"NLHSAORUHYEBFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.201,"smiles":"CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1","spectrum_id":"CCMSLIB00016213958","spectrum_index":2382},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiocolchicine.","exact_mass":415.146,"inchikey":"CMEGANPVAXDBPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.135,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2","spectrum_id":"CCMSLIB00016213959","spectrum_index":2383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiocolchicine.","exact_mass":415.146,"inchikey":"CMEGANPVAXDBPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.153,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2","spectrum_id":"CCMSLIB00016213960","spectrum_index":2384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163328","exact_mass":429.158,"inchikey":"ULQOBYILCHQFDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.165,"smiles":"CCOC(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1","spectrum_id":"CCMSLIB00016213961","spectrum_index":2385},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propanidid","exact_mass":337.19,"inchikey":"KEJXLQUPYHWCNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.179,"smiles":"CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016213962","spectrum_index":2386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9061654","exact_mass":414.21,"inchikey":"JMNBNUMMQJHTOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.218,"smiles":"Fc1cc2c(cc1)C(N1CCN(CC=Cc3ccccc3)CC1)c1ccccc1CO2","spectrum_id":"CCMSLIB00016213963","spectrum_index":2387},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"86283-81-0","exact_mass":347.247,"inchikey":"IVJOAORQVUYFDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.237,"smiles":"COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016213964","spectrum_index":2388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"86283-81-0","exact_mass":347.247,"inchikey":"IVJOAORQVUYFDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.255,"smiles":"COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016213965","spectrum_index":2389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desethyl kbt-3022","exact_mass":420.115,"inchikey":"KJSPVPWIMGZXOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.123,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)sc(-c3cccn3CC(=O)O)n2)cc1","spectrum_id":"CCMSLIB00016213967","spectrum_index":2390},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talmetacin","exact_mass":489.098,"inchikey":"XYRIRLDHOQSNLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.088,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21","spectrum_id":"CCMSLIB00016213968","spectrum_index":2391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talmetacin","exact_mass":489.098,"inchikey":"XYRIRLDHOQSNLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.105,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21","spectrum_id":"CCMSLIB00016213969","spectrum_index":2392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telenzepine","exact_mass":370.146,"inchikey":"VSWPGAIWKHPTKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.154,"smiles":"Cc1c2c(cs1)C(=O)Nc1ccccc1N2C(=O)CN1CCN(C)CC1","spectrum_id":"CCMSLIB00016213970","spectrum_index":2393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Buflomedil","exact_mass":307.179,"inchikey":"OWYLAEYXIQKAOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.186,"smiles":"COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1","spectrum_id":"CCMSLIB00016213971","spectrum_index":2394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GALDANSETRON","exact_mass":293.153,"inchikey":"ZRIRTEMBXFFOGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.16,"smiles":"Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1","spectrum_id":"CCMSLIB00016213972","spectrum_index":2395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorcinadol","exact_mass":314.129,"inchikey":"NCPBMOFVRBEVJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.137,"smiles":"Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016213973","spectrum_index":2396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prenoxdiazine","exact_mass":361.216,"inchikey":"PXZDWASDNFWKSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.224,"smiles":"c1ccc(C(Cc2noc(CCN3CCCCC3)n2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016213974","spectrum_index":2397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alnespirone","exact_mass":442.284,"inchikey":"DLLULNTXJPATBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.291,"smiles":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2","spectrum_id":"CCMSLIB00016213975","spectrum_index":2398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FRENTIZOLE","exact_mass":299.073,"inchikey":"JHBWYQRKOUBPCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.081,"smiles":"COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2","spectrum_id":"CCMSLIB00016213976","spectrum_index":2399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182498-32-4","exact_mass":350.985,"inchikey":"MQBZVUNNWUIPMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.993,"smiles":"O=C(Nc1c(O)cc([N+](=O)[O-])cc1)Nc1ccccc1Br","spectrum_id":"CCMSLIB00016213977","spectrum_index":2400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11beta-HSD1-IN-1","exact_mass":399.076,"inchikey":"RLMHTTIIAURQCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.084,"smiles":"Cn1c(-c2c(Cl)cc(F)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F","spectrum_id":"CCMSLIB00016213978","spectrum_index":2401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pibutidine","exact_mass":356.185,"inchikey":"XMDYZASWLGWIPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.193,"smiles":"Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O","spectrum_id":"CCMSLIB00016213979","spectrum_index":2402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-633","exact_mass":436.195,"inchikey":"JFCXCBBSUORTNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.203,"smiles":"CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O","spectrum_id":"CCMSLIB00016213980","spectrum_index":2403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mexazolam","exact_mass":362.058,"inchikey":"ANUCDXCTICZJRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.066,"smiles":"CC1COC2(c3ccccc3Cl)c3c(ccc(Cl)c3)NC(=O)CN12","spectrum_id":"CCMSLIB00016213981","spectrum_index":2404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162162","exact_mass":412.059,"inchikey":"JXKGTOUCNDDMOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.067,"smiles":"COc1c(OC2CCC(O)C2)cc(C(=O)N=c2c(Cl)cn(O)cc2Cl)cc1","spectrum_id":"CCMSLIB00016213982","spectrum_index":2405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A-80556","exact_mass":417.13,"inchikey":"CQSCBORSOIETFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.138,"smiles":"CC1CC(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1","spectrum_id":"CCMSLIB00016213983","spectrum_index":2406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"139191-80-3","exact_mass":305.153,"inchikey":"SBUFZXRNKJQHLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.16,"smiles":"CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O","spectrum_id":"CCMSLIB00016213984","spectrum_index":2407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159770","exact_mass":356.192,"inchikey":"NLHSAORUHYEBFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.2,"smiles":"CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1","spectrum_id":"CCMSLIB00016213985","spectrum_index":2408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiocolchicine.","exact_mass":415.145,"inchikey":"CMEGANPVAXDBPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.153,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2","spectrum_id":"CCMSLIB00016213986","spectrum_index":2409},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiocolchicine.","exact_mass":415.145,"inchikey":"CMEGANPVAXDBPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.135,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2","spectrum_id":"CCMSLIB00016213987","spectrum_index":2410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8233841","exact_mass":369.116,"inchikey":"XEOZUNWHXSYISM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.123,"smiles":"CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O","spectrum_id":"CCMSLIB00016213988","spectrum_index":2411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163328","exact_mass":429.157,"inchikey":"ULQOBYILCHQFDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.165,"smiles":"CCOC(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1","spectrum_id":"CCMSLIB00016213989","spectrum_index":2412},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propanidid","exact_mass":337.189,"inchikey":"KEJXLQUPYHWCNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.179,"smiles":"CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016213991","spectrum_index":2413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propanidid","exact_mass":337.189,"inchikey":"KEJXLQUPYHWCNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.197,"smiles":"CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016213992","spectrum_index":2414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9061654","exact_mass":414.211,"inchikey":"JMNBNUMMQJHTOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.218,"smiles":"Fc1cc2c(cc1)C(N1CCN(CC=Cc3ccccc3)CC1)c1ccccc1CO2","spectrum_id":"CCMSLIB00016213993","spectrum_index":2415},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"86283-81-0","exact_mass":347.246,"inchikey":"IVJOAORQVUYFDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.236,"smiles":"COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016213994","spectrum_index":2416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"86283-81-0","exact_mass":347.246,"inchikey":"IVJOAORQVUYFDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.254,"smiles":"COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016213995","spectrum_index":2417},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desethyl kbt-3022","exact_mass":420.114,"inchikey":"KJSPVPWIMGZXOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.104,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)sc(-c3cccn3CC(=O)O)n2)cc1","spectrum_id":"CCMSLIB00016213996","spectrum_index":2418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desethyl kbt-3022","exact_mass":420.114,"inchikey":"KJSPVPWIMGZXOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.122,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)sc(-c3cccn3CC(=O)O)n2)cc1","spectrum_id":"CCMSLIB00016213997","spectrum_index":2419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talmetacin","exact_mass":489.097,"inchikey":"XYRIRLDHOQSNLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.105,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21","spectrum_id":"CCMSLIB00016213998","spectrum_index":2420},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talmetacin","exact_mass":489.098,"inchikey":"XYRIRLDHOQSNLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.088,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21","spectrum_id":"CCMSLIB00016213999","spectrum_index":2421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL78871","exact_mass":447.212,"inchikey":"YNBHAPKHWDNTMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.22,"smiles":"CCOC(=O)CN1CCN(CC2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1","spectrum_id":"CCMSLIB00016214000","spectrum_index":2422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Murocainide","exact_mass":377.195,"inchikey":"ZXISMUFCWBYFTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.203,"smiles":"CNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC","spectrum_id":"CCMSLIB00016214001","spectrum_index":2423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piribedil","exact_mass":298.143,"inchikey":"OQDPVLVUJFGPGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.151,"smiles":"c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1","spectrum_id":"CCMSLIB00016214002","spectrum_index":2424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl-20627","exact_mass":351.172,"inchikey":"IDNZRSXQOGDYGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.18,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1","spectrum_id":"CCMSLIB00016214003","spectrum_index":2425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piritrexim","exact_mass":325.154,"inchikey":"VJXSSYDSOJBUAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.162,"smiles":"COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)c(OC)cc1","spectrum_id":"CCMSLIB00016214004","spectrum_index":2426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prosidol","exact_mass":305.199,"inchikey":"IOLPYQBYMPDUNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.207,"smiles":"CCOCCN1CCC(OC(=O)CC)(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214005","spectrum_index":2427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQW4X08BXE","exact_mass":393.206,"inchikey":"QSTYMRMEJNQSJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.213,"smiles":"COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2","spectrum_id":"CCMSLIB00016214006","spectrum_index":2428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138779-29-0","exact_mass":414.253,"inchikey":"DLGGQRFVOGBFAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.26,"smiles":"COc1c(C(O)(c2ccccc2OCC(N)=O)C(C)N(C)C)cc(C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016214007","spectrum_index":2429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159551","exact_mass":432.242,"inchikey":"OPPQEWZOPDBGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.249,"smiles":"CC(CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccc1)CC(O)c1ccccc1","spectrum_id":"CCMSLIB00016214008","spectrum_index":2430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prasugrel","exact_mass":373.115,"inchikey":"DTGLZDAWLRGWQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.123,"smiles":"CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1","spectrum_id":"CCMSLIB00016214009","spectrum_index":2431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxyphencyclimine","exact_mass":344.211,"inchikey":"DUDKAZCAISNGQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.219,"smiles":"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016214010","spectrum_index":2432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siponimod","exact_mass":516.261,"inchikey":"KIHYPELVXPAIDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.269,"smiles":"CCc1c(CN2CC(C(=O)O)C2)ccc(C(C)=NOCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1","spectrum_id":"CCMSLIB00016214011","spectrum_index":2433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IGN-2098","exact_mass":382.237,"inchikey":"INJSHTCBZFXDQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.245,"smiles":"Cc1c(C)c(=O)[nH]c(NCC=CCOc2cccc(CN3CCCCC3)c2)n1","spectrum_id":"CCMSLIB00016214012","spectrum_index":2434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefuzonam","exact_mass":513.001,"inchikey":"CXHKZHZLDMQGFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.009,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016214013","spectrum_index":2435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3965","exact_mass":515.145,"inchikey":"PRNXOFBDXNTIFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.153,"smiles":"Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1","spectrum_id":"CCMSLIB00016214014","spectrum_index":2436},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3965","exact_mass":515.145,"inchikey":"PRNXOFBDXNTIFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.134,"smiles":"Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1","spectrum_id":"CCMSLIB00016214015","spectrum_index":2437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NISOBAMATE","exact_mass":274.19,"inchikey":"CBDPCXYQNVDTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.198,"smiles":"CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C","spectrum_id":"CCMSLIB00016214016","spectrum_index":2438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rolapitant","exact_mass":500.19,"inchikey":"FIVSJYGQAIEMOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.197,"smiles":"CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016214017","spectrum_index":2439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Padsevonil","exact_mass":432.044,"inchikey":"DCXFIOLWWRXEQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.052,"smiles":"COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1","spectrum_id":"CCMSLIB00016214018","spectrum_index":2440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setipiprant","exact_mass":402.138,"inchikey":"IHAXLPDVOWLUOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.146,"smiles":"O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2","spectrum_id":"CCMSLIB00016214020","spectrum_index":2441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivosidenib","exact_mass":582.14,"inchikey":"WIJZXSAJMHAVGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.148,"smiles":"N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1","spectrum_id":"CCMSLIB00016214021","spectrum_index":2442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL78871","exact_mass":447.212,"inchikey":"YNBHAPKHWDNTMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.22,"smiles":"CCOC(=O)CN1CCN(CC2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1","spectrum_id":"CCMSLIB00016214023","spectrum_index":2443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Murocainide","exact_mass":377.196,"inchikey":"ZXISMUFCWBYFTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.203,"smiles":"CNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC","spectrum_id":"CCMSLIB00016214024","spectrum_index":2444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prosidol","exact_mass":305.2,"inchikey":"IOLPYQBYMPDUNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.207,"smiles":"CCOCCN1CCC(OC(=O)CC)(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214025","spectrum_index":2445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQW4X08BXE","exact_mass":393.206,"inchikey":"QSTYMRMEJNQSJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.213,"smiles":"COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2","spectrum_id":"CCMSLIB00016214026","spectrum_index":2446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138779-29-0","exact_mass":414.252,"inchikey":"DLGGQRFVOGBFAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.26,"smiles":"COc1c(C(O)(c2ccccc2OCC(N)=O)C(C)N(C)C)cc(C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016214027","spectrum_index":2447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159551","exact_mass":432.241,"inchikey":"OPPQEWZOPDBGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.249,"smiles":"CC(CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccc1)CC(O)c1ccccc1","spectrum_id":"CCMSLIB00016214028","spectrum_index":2448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxyphencyclimine","exact_mass":344.211,"inchikey":"DUDKAZCAISNGQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.218,"smiles":"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016214029","spectrum_index":2449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivosidenib","exact_mass":582.14,"inchikey":"WIJZXSAJMHAVGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.148,"smiles":"N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1","spectrum_id":"CCMSLIB00016214030","spectrum_index":2450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IGN-2098","exact_mass":382.237,"inchikey":"INJSHTCBZFXDQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.245,"smiles":"Cc1c(C)c(=O)[nH]c(NCC=CCOc2cccc(CN3CCCCC3)c2)n1","spectrum_id":"CCMSLIB00016214031","spectrum_index":2451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piribedil","exact_mass":298.143,"inchikey":"OQDPVLVUJFGPGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.151,"smiles":"c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1","spectrum_id":"CCMSLIB00016214032","spectrum_index":2452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl-20627","exact_mass":351.171,"inchikey":"IDNZRSXQOGDYGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.179,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1","spectrum_id":"CCMSLIB00016214033","spectrum_index":2453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefuzonam","exact_mass":513.002,"inchikey":"CXHKZHZLDMQGFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.01,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016214034","spectrum_index":2454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piritrexim","exact_mass":325.154,"inchikey":"VJXSSYDSOJBUAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.162,"smiles":"COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)c(OC)cc1","spectrum_id":"CCMSLIB00016214035","spectrum_index":2455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prasugrel","exact_mass":373.115,"inchikey":"DTGLZDAWLRGWQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.122,"smiles":"CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1","spectrum_id":"CCMSLIB00016214036","spectrum_index":2456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3965","exact_mass":515.145,"inchikey":"PRNXOFBDXNTIFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.153,"smiles":"Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1","spectrum_id":"CCMSLIB00016214037","spectrum_index":2457},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bicyclol","exact_mass":390.095,"inchikey":"KXMTXZACPVCDMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.092,"smiles":"COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1CO","spectrum_id":"CCMSLIB00016214039","spectrum_index":2458},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bicyclol","exact_mass":390.095,"inchikey":"KXMTXZACPVCDMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.085,"smiles":"COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1CO","spectrum_id":"CCMSLIB00016214040","spectrum_index":2459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rolapitant","exact_mass":500.19,"inchikey":"FIVSJYGQAIEMOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.198,"smiles":"CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016214041","spectrum_index":2460},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Padsevonil","exact_mass":432.044,"inchikey":"DCXFIOLWWRXEQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.034,"smiles":"COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1","spectrum_id":"CCMSLIB00016214042","spectrum_index":2461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Padsevonil","exact_mass":432.044,"inchikey":"DCXFIOLWWRXEQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.052,"smiles":"COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1","spectrum_id":"CCMSLIB00016214043","spectrum_index":2462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setipiprant","exact_mass":402.138,"inchikey":"IHAXLPDVOWLUOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.146,"smiles":"O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2","spectrum_id":"CCMSLIB00016214044","spectrum_index":2463},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setipiprant","exact_mass":402.138,"inchikey":"IHAXLPDVOWLUOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.128,"smiles":"O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2","spectrum_id":"CCMSLIB00016214045","spectrum_index":2464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siponimod","exact_mass":516.26,"inchikey":"KIHYPELVXPAIDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.268,"smiles":"CCc1c(CN2CC(C(=O)O)C2)ccc(C(C)=NOCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1","spectrum_id":"CCMSLIB00016214046","spectrum_index":2465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL78871","exact_mass":447.212,"inchikey":"YNBHAPKHWDNTMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.22,"smiles":"CCOC(=O)CN1CCN(CC2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1","spectrum_id":"CCMSLIB00016214047","spectrum_index":2466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Murocainide","exact_mass":377.195,"inchikey":"ZXISMUFCWBYFTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.203,"smiles":"CNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC","spectrum_id":"CCMSLIB00016214048","spectrum_index":2467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prosidol","exact_mass":305.199,"inchikey":"IOLPYQBYMPDUNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.207,"smiles":"CCOCCN1CCC(OC(=O)CC)(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214049","spectrum_index":2468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQW4X08BXE","exact_mass":393.206,"inchikey":"QSTYMRMEJNQSJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.214,"smiles":"COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2","spectrum_id":"CCMSLIB00016214050","spectrum_index":2469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138779-29-0","exact_mass":414.252,"inchikey":"DLGGQRFVOGBFAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.26,"smiles":"COc1c(C(O)(c2ccccc2OCC(N)=O)C(C)N(C)C)cc(C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016214051","spectrum_index":2470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159551","exact_mass":432.242,"inchikey":"OPPQEWZOPDBGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.25,"smiles":"CC(CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccc1)CC(O)c1ccccc1","spectrum_id":"CCMSLIB00016214052","spectrum_index":2471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxyphencyclimine","exact_mass":344.21,"inchikey":"DUDKAZCAISNGQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.218,"smiles":"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016214053","spectrum_index":2472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IGN-2098","exact_mass":382.238,"inchikey":"INJSHTCBZFXDQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.246,"smiles":"Cc1c(C)c(=O)[nH]c(NCC=CCOc2cccc(CN3CCCCC3)c2)n1","spectrum_id":"CCMSLIB00016214054","spectrum_index":2473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piribedil","exact_mass":298.144,"inchikey":"OQDPVLVUJFGPGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.151,"smiles":"c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1","spectrum_id":"CCMSLIB00016214055","spectrum_index":2474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl-20627","exact_mass":351.171,"inchikey":"IDNZRSXQOGDYGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.179,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1","spectrum_id":"CCMSLIB00016214056","spectrum_index":2475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefuzonam","exact_mass":513.002,"inchikey":"CXHKZHZLDMQGFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.009,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016214057","spectrum_index":2476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piritrexim","exact_mass":325.154,"inchikey":"VJXSSYDSOJBUAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.162,"smiles":"COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)c(OC)cc1","spectrum_id":"CCMSLIB00016214058","spectrum_index":2477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prasugrel","exact_mass":373.115,"inchikey":"DTGLZDAWLRGWQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.123,"smiles":"CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1","spectrum_id":"CCMSLIB00016214059","spectrum_index":2478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3965","exact_mass":515.145,"inchikey":"PRNXOFBDXNTIFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.153,"smiles":"Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1","spectrum_id":"CCMSLIB00016214060","spectrum_index":2479},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3965","exact_mass":515.145,"inchikey":"PRNXOFBDXNTIFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.135,"smiles":"Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1","spectrum_id":"CCMSLIB00016214061","spectrum_index":2480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NISOBAMATE","exact_mass":274.189,"inchikey":"CBDPCXYQNVDTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.197,"smiles":"CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C","spectrum_id":"CCMSLIB00016214063","spectrum_index":2481},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159551","exact_mass":432.235,"inchikey":"OPPQEWZOPDBGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.233,"smiles":"CC(CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccc1)CC(O)c1ccccc1","spectrum_id":"CCMSLIB00016214065","spectrum_index":2482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGS-23885","exact_mass":312.111,"inchikey":"FPOBKZCHKXONBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.119,"smiles":"NC(=O)N(O)CC1=Cc2c(ccc(Oc3ccccc3)c2)OC1","spectrum_id":"CCMSLIB00016214066","spectrum_index":2483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rolapitant","exact_mass":500.19,"inchikey":"FIVSJYGQAIEMOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.198,"smiles":"CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016214067","spectrum_index":2484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Padsevonil","exact_mass":432.045,"inchikey":"DCXFIOLWWRXEQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.053,"smiles":"COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1","spectrum_id":"CCMSLIB00016214068","spectrum_index":2485},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setipiprant","exact_mass":402.138,"inchikey":"IHAXLPDVOWLUOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.128,"smiles":"O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2","spectrum_id":"CCMSLIB00016214069","spectrum_index":2486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setipiprant","exact_mass":402.138,"inchikey":"IHAXLPDVOWLUOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.146,"smiles":"O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2","spectrum_id":"CCMSLIB00016214070","spectrum_index":2487},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivosidenib","exact_mass":582.14,"inchikey":"WIJZXSAJMHAVGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.129,"smiles":"N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1","spectrum_id":"CCMSLIB00016214071","spectrum_index":2488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivosidenib","exact_mass":582.14,"inchikey":"WIJZXSAJMHAVGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.147,"smiles":"N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1","spectrum_id":"CCMSLIB00016214072","spectrum_index":2489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siponimod","exact_mass":516.26,"inchikey":"KIHYPELVXPAIDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.267,"smiles":"CCc1c(CN2CC(C(=O)O)C2)ccc(C(C)=NOCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1","spectrum_id":"CCMSLIB00016214073","spectrum_index":2490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FRG8701","exact_mass":418.193,"inchikey":"IWLUMUDDKHJJPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.201,"smiles":"O=C(C[S+]([O-])Cc1ccco1)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016214074","spectrum_index":2491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY127093B racemate","exact_mass":424.211,"inchikey":"JBTJXXDPSJKBRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.219,"smiles":"COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1","spectrum_id":"CCMSLIB00016214075","spectrum_index":2492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rafabegron","exact_mass":402.135,"inchikey":"FHEYFIGWYQJVDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.143,"smiles":"CC(Cc1c[nH]c2c1cccc2OCC(=O)O)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016214076","spectrum_index":2493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nemonapride","exact_mass":387.172,"inchikey":"KRVOJOCLBAAKSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.18,"smiles":"CNc1c(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2C)c(OC)c1","spectrum_id":"CCMSLIB00016214077","spectrum_index":2494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terodiline","exact_mass":281.215,"inchikey":"UISARWKNNNHPGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.223,"smiles":"CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C","spectrum_id":"CCMSLIB00016214078","spectrum_index":2495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PAF-AN-1","exact_mass":440.21,"inchikey":"FKRBSORUVOGNEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.218,"smiles":"COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016214079","spectrum_index":2496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMCINAFAL","exact_mass":462.242,"inchikey":"NSZFBGIRFCHKOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.25,"smiles":"CCC1(CC)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016214080","spectrum_index":2497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deferasirox","exact_mass":373.107,"inchikey":"BOFQWVMAQOTZIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.114,"smiles":"O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1","spectrum_id":"CCMSLIB00016214081","spectrum_index":2498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K-832","exact_mass":418.091,"inchikey":"HEUAVAATAFEENP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.099,"smiles":"CSc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2-c2ccc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016214082","spectrum_index":2499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14976005","exact_mass":342.206,"inchikey":"UMNZFTZTLPYOTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.213,"smiles":"CCOC(=O)C(Cc1cnc(N)cc1)c1cn(C2CCCCC2)cn1","spectrum_id":"CCMSLIB00016214083","spectrum_index":2500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIAMOCAINE","exact_mass":395.294,"inchikey":"JSELIWGNAHBPAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.301,"smiles":"CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1","spectrum_id":"CCMSLIB00016214084","spectrum_index":2501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]-","exact_mass":415.157,"inchikey":"DOUINBOCIFSYBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.165,"smiles":"CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016214085","spectrum_index":2502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CAPOBENIC ACID","exact_mass":325.152,"inchikey":"MPTXLVRHYGBOQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.16,"smiles":"COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC","spectrum_id":"CCMSLIB00016214087","spectrum_index":2503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2256294A","exact_mass":447.2,"inchikey":"LQHDJQIMETZMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.207,"smiles":"CNc1nc(NC2CCCC(C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1","spectrum_id":"CCMSLIB00016214088","spectrum_index":2504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pratosartan","exact_mass":426.217,"inchikey":"KCTFTBCZZUBAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.225,"smiles":"CCCc1nc2c(C(=O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214089","spectrum_index":2505},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C6EK6NL6LL","exact_mass":405.132,"inchikey":"SXWTYPIIBMLMNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.122,"smiles":"CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O","spectrum_id":"CCMSLIB00016214090","spectrum_index":2506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C6EK6NL6LL","exact_mass":405.132,"inchikey":"SXWTYPIIBMLMNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.14,"smiles":"CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O","spectrum_id":"CCMSLIB00016214091","spectrum_index":2507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seletalisib","exact_mass":482.087,"inchikey":"LNLJHGXOFYUARS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.095,"smiles":"[O-][n+]1cccc(-c2c(C(Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1","spectrum_id":"CCMSLIB00016214092","spectrum_index":2508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENFLURIDOL","exact_mass":523.17,"inchikey":"MDLAAYDRRZXJIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.178,"smiles":"OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016214093","spectrum_index":2509},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METENEPROST","exact_mass":378.277,"inchikey":"WMLGLMGSFIXSGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.264,"smiles":"C=C1CC(O)C(C=CC(O)C(C)(C)CCCC)C1CC=CCCCC(=O)O","spectrum_id":"CCMSLIB00016214094","spectrum_index":2510},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METENEPROST","exact_mass":378.277,"inchikey":"WMLGLMGSFIXSGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.267,"smiles":"C=C1CC(O)C(C=CC(O)C(C)(C)CCCC)C1CC=CCCCC(=O)O","spectrum_id":"CCMSLIB00016214095","spectrum_index":2511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azastene","exact_mass":355.251,"inchikey":"AXLOCHLTNQDFFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.259,"smiles":"CC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2c1onc2","spectrum_id":"CCMSLIB00016214096","spectrum_index":2512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edasalonexent","exact_mass":490.32,"inchikey":"JQLBBYLGWHUHRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.328,"smiles":"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O","spectrum_id":"CCMSLIB00016214097","spectrum_index":2513},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edasalonexent","exact_mass":490.32,"inchikey":"JQLBBYLGWHUHRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.31,"smiles":"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O","spectrum_id":"CCMSLIB00016214098","spectrum_index":2514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FRG8701","exact_mass":418.194,"inchikey":"IWLUMUDDKHJJPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.201,"smiles":"O=C(C[S+]([O-])Cc1ccco1)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016214099","spectrum_index":2515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY127093B racemate","exact_mass":424.211,"inchikey":"JBTJXXDPSJKBRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.219,"smiles":"COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1","spectrum_id":"CCMSLIB00016214100","spectrum_index":2516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rafabegron","exact_mass":402.135,"inchikey":"FHEYFIGWYQJVDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.143,"smiles":"CC(Cc1c[nH]c2c1cccc2OCC(=O)O)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016214101","spectrum_index":2517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nemonapride","exact_mass":387.172,"inchikey":"KRVOJOCLBAAKSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.18,"smiles":"CNc1c(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2C)c(OC)c1","spectrum_id":"CCMSLIB00016214102","spectrum_index":2518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terodiline","exact_mass":281.215,"inchikey":"UISARWKNNNHPGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.223,"smiles":"CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C","spectrum_id":"CCMSLIB00016214103","spectrum_index":2519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PAF-AN-1","exact_mass":440.21,"inchikey":"FKRBSORUVOGNEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.218,"smiles":"COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016214104","spectrum_index":2520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azelnidipine","exact_mass":582.248,"inchikey":"ZKFQEACEUNWPMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.256,"smiles":"CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1","spectrum_id":"CCMSLIB00016214105","spectrum_index":2521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deferasirox","exact_mass":373.107,"inchikey":"BOFQWVMAQOTZIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.115,"smiles":"O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1","spectrum_id":"CCMSLIB00016214106","spectrum_index":2522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL157878","exact_mass":342.037,"inchikey":"NKSWMXJXZNKDFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.045,"smiles":"CCn1c(=O)cc(-c2cc(Br)ccc2)c2c1nc(C)cc2","spectrum_id":"CCMSLIB00016214107","spectrum_index":2523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K-832","exact_mass":418.091,"inchikey":"HEUAVAATAFEENP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.099,"smiles":"CSc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2-c2ccc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016214108","spectrum_index":2524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14976005","exact_mass":342.206,"inchikey":"UMNZFTZTLPYOTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.213,"smiles":"CCOC(=O)C(Cc1cnc(N)cc1)c1cn(C2CCCCC2)cn1","spectrum_id":"CCMSLIB00016214109","spectrum_index":2525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIAMOCAINE","exact_mass":395.294,"inchikey":"JSELIWGNAHBPAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.301,"smiles":"CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1","spectrum_id":"CCMSLIB00016214110","spectrum_index":2526},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]-","exact_mass":415.157,"inchikey":"DOUINBOCIFSYBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.147,"smiles":"CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016214111","spectrum_index":2527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]-","exact_mass":415.157,"inchikey":"DOUINBOCIFSYBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.165,"smiles":"CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016214112","spectrum_index":2528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CAPOBENIC ACID","exact_mass":325.153,"inchikey":"MPTXLVRHYGBOQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.161,"smiles":"COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC","spectrum_id":"CCMSLIB00016214113","spectrum_index":2529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2256294A","exact_mass":447.2,"inchikey":"LQHDJQIMETZMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.208,"smiles":"CNc1nc(NC2CCCC(C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1","spectrum_id":"CCMSLIB00016214114","spectrum_index":2530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pratosartan","exact_mass":426.218,"inchikey":"KCTFTBCZZUBAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.225,"smiles":"CCCc1nc2c(C(=O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214115","spectrum_index":2531},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C6EK6NL6LL","exact_mass":405.133,"inchikey":"SXWTYPIIBMLMNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.123,"smiles":"CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O","spectrum_id":"CCMSLIB00016214116","spectrum_index":2532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C6EK6NL6LL","exact_mass":405.133,"inchikey":"SXWTYPIIBMLMNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.141,"smiles":"CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O","spectrum_id":"CCMSLIB00016214117","spectrum_index":2533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seletalisib","exact_mass":482.087,"inchikey":"LNLJHGXOFYUARS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.095,"smiles":"[O-][n+]1cccc(-c2c(C(Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1","spectrum_id":"CCMSLIB00016214118","spectrum_index":2534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMCINAFAL","exact_mass":462.242,"inchikey":"NSZFBGIRFCHKOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.25,"smiles":"CCC1(CC)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016214119","spectrum_index":2535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trombodipine","exact_mass":448.132,"inchikey":"MCNAAGLIGWJLQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.139,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C","spectrum_id":"CCMSLIB00016214120","spectrum_index":2536},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trombodipine","exact_mass":448.132,"inchikey":"MCNAAGLIGWJLQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.121,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C","spectrum_id":"CCMSLIB00016214121","spectrum_index":2537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENFLURIDOL","exact_mass":523.171,"inchikey":"MDLAAYDRRZXJIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.179,"smiles":"OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016214122","spectrum_index":2538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azastene","exact_mass":355.252,"inchikey":"AXLOCHLTNQDFFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.259,"smiles":"CC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2c1onc2","spectrum_id":"CCMSLIB00016214123","spectrum_index":2539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edasalonexent","exact_mass":490.32,"inchikey":"JQLBBYLGWHUHRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.328,"smiles":"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O","spectrum_id":"CCMSLIB00016214124","spectrum_index":2540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FRG8701","exact_mass":418.193,"inchikey":"IWLUMUDDKHJJPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.201,"smiles":"O=C(C[S+]([O-])Cc1ccco1)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016214125","spectrum_index":2541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rafabegron","exact_mass":402.135,"inchikey":"FHEYFIGWYQJVDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.143,"smiles":"CC(Cc1c[nH]c2c1cccc2OCC(=O)O)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016214126","spectrum_index":2542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nemonapride","exact_mass":387.172,"inchikey":"KRVOJOCLBAAKSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.179,"smiles":"CNc1c(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2C)c(OC)c1","spectrum_id":"CCMSLIB00016214127","spectrum_index":2543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terodiline","exact_mass":281.215,"inchikey":"UISARWKNNNHPGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.223,"smiles":"CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C","spectrum_id":"CCMSLIB00016214128","spectrum_index":2544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PAF-AN-1","exact_mass":440.21,"inchikey":"FKRBSORUVOGNEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.218,"smiles":"COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016214129","spectrum_index":2545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KPT-9274","exact_mass":610.219,"inchikey":"MRFOPLWJZULAQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.227,"smiles":"Nc1ncc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cc1","spectrum_id":"CCMSLIB00016214130","spectrum_index":2546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azelnidipine","exact_mass":582.249,"inchikey":"ZKFQEACEUNWPMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.256,"smiles":"CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1","spectrum_id":"CCMSLIB00016214131","spectrum_index":2547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deferasirox","exact_mass":373.107,"inchikey":"BOFQWVMAQOTZIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.115,"smiles":"O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1","spectrum_id":"CCMSLIB00016214132","spectrum_index":2548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL157878","exact_mass":342.037,"inchikey":"NKSWMXJXZNKDFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.045,"smiles":"CCn1c(=O)cc(-c2cc(Br)ccc2)c2c1nc(C)cc2","spectrum_id":"CCMSLIB00016214133","spectrum_index":2549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K-832","exact_mass":418.091,"inchikey":"HEUAVAATAFEENP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.099,"smiles":"CSc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2-c2ccc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016214134","spectrum_index":2550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azastene","exact_mass":355.251,"inchikey":"AXLOCHLTNQDFFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.259,"smiles":"CC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2c1onc2","spectrum_id":"CCMSLIB00016214135","spectrum_index":2551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14976005","exact_mass":342.206,"inchikey":"UMNZFTZTLPYOTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.214,"smiles":"CCOC(=O)C(Cc1cnc(N)cc1)c1cn(C2CCCCC2)cn1","spectrum_id":"CCMSLIB00016214136","spectrum_index":2552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIAMOCAINE","exact_mass":395.294,"inchikey":"JSELIWGNAHBPAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.301,"smiles":"CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1","spectrum_id":"CCMSLIB00016214137","spectrum_index":2553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]-","exact_mass":415.157,"inchikey":"DOUINBOCIFSYBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.165,"smiles":"CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016214138","spectrum_index":2554},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]-","exact_mass":415.157,"inchikey":"DOUINBOCIFSYBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.147,"smiles":"CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016214139","spectrum_index":2555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CAPOBENIC ACID","exact_mass":325.153,"inchikey":"MPTXLVRHYGBOQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.16,"smiles":"COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC","spectrum_id":"CCMSLIB00016214140","spectrum_index":2556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY127093B racemate","exact_mass":424.211,"inchikey":"JBTJXXDPSJKBRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.219,"smiles":"COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1","spectrum_id":"CCMSLIB00016214141","spectrum_index":2557},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY127093B racemate","exact_mass":424.211,"inchikey":"JBTJXXDPSJKBRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.201,"smiles":"COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1","spectrum_id":"CCMSLIB00016214142","spectrum_index":2558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2256294A","exact_mass":447.2,"inchikey":"LQHDJQIMETZMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.207,"smiles":"CNc1nc(NC2CCCC(C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1","spectrum_id":"CCMSLIB00016214143","spectrum_index":2559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pratosartan","exact_mass":426.217,"inchikey":"KCTFTBCZZUBAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.225,"smiles":"CCCc1nc2c(C(=O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214144","spectrum_index":2560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C6EK6NL6LL","exact_mass":405.132,"inchikey":"SXWTYPIIBMLMNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.14,"smiles":"CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O","spectrum_id":"CCMSLIB00016214145","spectrum_index":2561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seletalisib","exact_mass":482.087,"inchikey":"LNLJHGXOFYUARS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.095,"smiles":"[O-][n+]1cccc(-c2c(C(Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1","spectrum_id":"CCMSLIB00016214146","spectrum_index":2562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMCINAFAL","exact_mass":462.242,"inchikey":"NSZFBGIRFCHKOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.25,"smiles":"CCC1(CC)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016214147","spectrum_index":2563},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trombodipine","exact_mass":448.131,"inchikey":"MCNAAGLIGWJLQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.12,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C","spectrum_id":"CCMSLIB00016214148","spectrum_index":2564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trombodipine","exact_mass":448.131,"inchikey":"MCNAAGLIGWJLQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.139,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C","spectrum_id":"CCMSLIB00016214149","spectrum_index":2565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENFLURIDOL","exact_mass":523.171,"inchikey":"MDLAAYDRRZXJIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.179,"smiles":"OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016214150","spectrum_index":2566},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edasalonexent","exact_mass":490.32,"inchikey":"JQLBBYLGWHUHRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.31,"smiles":"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O","spectrum_id":"CCMSLIB00016214151","spectrum_index":2567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edasalonexent","exact_mass":490.32,"inchikey":"JQLBBYLGWHUHRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.328,"smiles":"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O","spectrum_id":"CCMSLIB00016214152","spectrum_index":2568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isosteviol","exact_mass":318.216,"inchikey":"KFVUFODCZDRVSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.224,"smiles":"CC12CCC3C(CCC4C(C)(C(=O)O)CCCC34C)(CC1=O)C2","spectrum_id":"CCMSLIB00016214153","spectrum_index":2569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD8848","exact_mass":569.331,"inchikey":"FEFIBEHSXLKJGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.339,"smiles":"CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCOCC3)Cc3cccc(CC(=O)OC)c3)c2n1","spectrum_id":"CCMSLIB00016214154","spectrum_index":2570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"REMIFENTANIL","exact_mass":376.2,"inchikey":"ZTVQQQVZCWLTDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.208,"smiles":"CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1","spectrum_id":"CCMSLIB00016214155","spectrum_index":2571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carazolol","exact_mass":298.169,"inchikey":"BQXQGZPYHWWCEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.176,"smiles":"CC(C)NCC(O)COc1c2c(ccc1)[nH]c1ccccc12","spectrum_id":"CCMSLIB00016214156","spectrum_index":2572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25935 free base","exact_mass":339.184,"inchikey":"UEBBYLJZCHTLEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.192,"smiles":"COc1cc2c(cc1)C(c1ccccc1)C(CN(C)CC(=O)O)CC2","spectrum_id":"CCMSLIB00016214157","spectrum_index":2573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipazilide","exact_mass":390.243,"inchikey":"PRHCHMGCDBUACR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.25,"smiles":"CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1","spectrum_id":"CCMSLIB00016214158","spectrum_index":2574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2016-03-02: Efatutazone hydrochloride","exact_mass":502.168,"inchikey":"MBOKSSYXJPVPOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.176,"smiles":"Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(Cc4c(O)[nH]c(=O)s4)cc2)n3C)cc(C)c1N","spectrum_id":"CCMSLIB00016214159","spectrum_index":2575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CUDC-427","exact_mass":564.251,"inchikey":"HSHPBORBOJIXSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.259,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1","spectrum_id":"CCMSLIB00016214160","spectrum_index":2576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE5638","exact_mass":402.175,"inchikey":"FTLQSQQQFMZPKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.182,"smiles":"NCc1cc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)ccc1","spectrum_id":"CCMSLIB00016214161","spectrum_index":2577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"41332-24-5","exact_mass":460.252,"inchikey":"VCPMZDWBEWTGNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.26,"smiles":"O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214162","spectrum_index":2578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Turofexorate isopropyl","exact_mass":438.175,"inchikey":"INASOKQDNHHMRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.183,"smiles":"CC(C)OC(=O)C1=CN(C(=O)c2cc(F)c(F)cc2)CC(C)(C)c2c1[nH]c1ccccc21","spectrum_id":"CCMSLIB00016214163","spectrum_index":2579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-TM17E18TOR","exact_mass":423.256,"inchikey":"LKSVNYOHPRHYSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.264,"smiles":"CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016214164","spectrum_index":2580},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-TM17E18TOR","exact_mass":423.256,"inchikey":"LKSVNYOHPRHYSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.246,"smiles":"CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016214165","spectrum_index":2581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tramadol N-Oxide","exact_mass":279.184,"inchikey":"HBXKSXMNNGHBEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.192,"smiles":"COc1cccc(C2(O)CCCCC2C[N+](C)(C)[O-])c1","spectrum_id":"CCMSLIB00016214166","spectrum_index":2582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tozasertib","exact_mass":464.211,"inchikey":"GCIKSSRWRFVXBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.219,"smiles":"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1","spectrum_id":"CCMSLIB00016214167","spectrum_index":2583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL16053505","exact_mass":372.17,"inchikey":"JFFLQACNEMRJEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.178,"smiles":"Cc1ccc(-n2c(-c3cnc(N4CCOCC4)nc3)nc3c2cncc3)cc1","spectrum_id":"CCMSLIB00016214168","spectrum_index":2584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Roxindole","exact_mass":346.205,"inchikey":"HGEYJZMMUGWEOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.213,"smiles":"Oc1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214169","spectrum_index":2585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"755753-89-0","exact_mass":398.135,"inchikey":"VMAKTIDYMSNPOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.143,"smiles":"Cn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1","spectrum_id":"CCMSLIB00016214170","spectrum_index":2586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"220051-79-6","exact_mass":448.285,"inchikey":"IHDRUIHIJWCTIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.293,"smiles":"Cc1c2CCC(NC(=O)c3ccc(N4CCOCC4)cc3)Cc2c(N2CCN(C)CC2)cc1","spectrum_id":"CCMSLIB00016214171","spectrum_index":2587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KF 13218","exact_mass":336.148,"inchikey":"QFZVHDITZGTVJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.156,"smiles":"CN1C(=O)c2c(cncc2)C(=CCCCCC(=O)O)c2ccccc21","spectrum_id":"CCMSLIB00016214173","spectrum_index":2588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clascoterone","exact_mass":402.241,"inchikey":"GPNHMOZDMYNCPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.248,"smiles":"CCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016214174","spectrum_index":2589},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrrole-derivative1","exact_mass":375.147,"inchikey":"CNBLGGYQBCKUKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.137,"smiles":"Cc1ccc(C(=O)c2cccn2CC=Cc2cc(OCC(=O)O)ccc2)cc1","spectrum_id":"CCMSLIB00016214175","spectrum_index":2590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrrole-derivative1","exact_mass":375.147,"inchikey":"CNBLGGYQBCKUKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.155,"smiles":"Cc1ccc(C(=O)c2cccn2CC=Cc2cc(OCC(=O)O)ccc2)cc1","spectrum_id":"CCMSLIB00016214176","spectrum_index":2591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"72238-05-2","exact_mass":390.239,"inchikey":"CPRASSMXAHKLHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.247,"smiles":"CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(O)c1)[nH]3","spectrum_id":"CCMSLIB00016214177","spectrum_index":2592},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibipinabant","exact_mass":486.068,"inchikey":"AXJQVVLKUYCICH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.058,"smiles":"CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016214178","spectrum_index":2593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibipinabant","exact_mass":486.068,"inchikey":"AXJQVVLKUYCICH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.076,"smiles":"CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016214179","spectrum_index":2594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H28CX8CF0Z","exact_mass":442.217,"inchikey":"QTZPRMCKSZATQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.225,"smiles":"O=C(O)CCSC(CC(=O)O)c1ccccc1CCCCCCCCc1ccccc1","spectrum_id":"CCMSLIB00016214180","spectrum_index":2595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-TM17E18TOR","exact_mass":423.255,"inchikey":"LKSVNYOHPRHYSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.263,"smiles":"CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016214181","spectrum_index":2596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"72238-05-2","exact_mass":390.242,"inchikey":"CPRASSMXAHKLHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.25,"smiles":"CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(O)c1)[nH]3","spectrum_id":"CCMSLIB00016214182","spectrum_index":2597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD8848","exact_mass":569.334,"inchikey":"FEFIBEHSXLKJGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.342,"smiles":"CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCOCC3)Cc3cccc(CC(=O)OC)c3)c2n1","spectrum_id":"CCMSLIB00016214183","spectrum_index":2598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"REMIFENTANIL","exact_mass":376.2,"inchikey":"ZTVQQQVZCWLTDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.208,"smiles":"CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1","spectrum_id":"CCMSLIB00016214184","spectrum_index":2599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carazolol","exact_mass":298.168,"inchikey":"BQXQGZPYHWWCEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.176,"smiles":"CC(C)NCC(O)COc1c2c(ccc1)[nH]c1ccccc12","spectrum_id":"CCMSLIB00016214185","spectrum_index":2600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tozasertib","exact_mass":464.21,"inchikey":"GCIKSSRWRFVXBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.218,"smiles":"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1","spectrum_id":"CCMSLIB00016214186","spectrum_index":2601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL16053505","exact_mass":372.17,"inchikey":"JFFLQACNEMRJEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.178,"smiles":"Cc1ccc(-n2c(-c3cnc(N4CCOCC4)nc3)nc3c2cncc3)cc1","spectrum_id":"CCMSLIB00016214187","spectrum_index":2602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25935 free base","exact_mass":339.184,"inchikey":"UEBBYLJZCHTLEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.192,"smiles":"COc1cc2c(cc1)C(c1ccccc1)C(CN(C)CC(=O)O)CC2","spectrum_id":"CCMSLIB00016214188","spectrum_index":2603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"220051-79-6","exact_mass":448.283,"inchikey":"IHDRUIHIJWCTIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.291,"smiles":"Cc1c2CCC(NC(=O)c3ccc(N4CCOCC4)cc3)Cc2c(N2CCN(C)CC2)cc1","spectrum_id":"CCMSLIB00016214189","spectrum_index":2604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CUDC-427","exact_mass":564.252,"inchikey":"HSHPBORBOJIXSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.26,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1","spectrum_id":"CCMSLIB00016214190","spectrum_index":2605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE5638","exact_mass":402.174,"inchikey":"FTLQSQQQFMZPKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.182,"smiles":"NCc1cc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)ccc1","spectrum_id":"CCMSLIB00016214191","spectrum_index":2606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Turofexorate isopropyl","exact_mass":438.174,"inchikey":"INASOKQDNHHMRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.182,"smiles":"CC(C)OC(=O)C1=CN(C(=O)c2cc(F)c(F)cc2)CC(C)(C)c2c1[nH]c1ccccc21","spectrum_id":"CCMSLIB00016214192","spectrum_index":2607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tramadol N-Oxide","exact_mass":279.184,"inchikey":"HBXKSXMNNGHBEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.192,"smiles":"COc1cccc(C2(O)CCCCC2C[N+](C)(C)[O-])c1","spectrum_id":"CCMSLIB00016214193","spectrum_index":2608},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIP2 kinase inhibitor 1","exact_mass":458.108,"inchikey":"UHDOJINBFLDQJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.098,"smiles":"CC(C)(C)S(=O)(=O)c1c(OCCO)cc2ncnc(Nc3cc4c(cc3)scn4)c2c1","spectrum_id":"CCMSLIB00016214194","spectrum_index":2609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Roxindole","exact_mass":346.205,"inchikey":"HGEYJZMMUGWEOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.213,"smiles":"Oc1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214195","spectrum_index":2610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"755753-89-0","exact_mass":398.134,"inchikey":"VMAKTIDYMSNPOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.142,"smiles":"Cn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1","spectrum_id":"CCMSLIB00016214196","spectrum_index":2611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipazilide","exact_mass":390.242,"inchikey":"PRHCHMGCDBUACR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.25,"smiles":"CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1","spectrum_id":"CCMSLIB00016214197","spectrum_index":2612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KF 13218","exact_mass":336.147,"inchikey":"QFZVHDITZGTVJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.155,"smiles":"CN1C(=O)c2c(cncc2)C(=CCCCCC(=O)O)c2ccccc21","spectrum_id":"CCMSLIB00016214198","spectrum_index":2613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2016-03-02: Efatutazone hydrochloride","exact_mass":502.167,"inchikey":"MBOKSSYXJPVPOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.175,"smiles":"Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(Cc4c(O)[nH]c(=O)s4)cc2)n3C)cc(C)c1N","spectrum_id":"CCMSLIB00016214199","spectrum_index":2614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clascoterone","exact_mass":402.24,"inchikey":"GPNHMOZDMYNCPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.248,"smiles":"CCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016214200","spectrum_index":2615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrrole-derivative1","exact_mass":375.147,"inchikey":"CNBLGGYQBCKUKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.155,"smiles":"Cc1ccc(C(=O)c2cccn2CC=Cc2cc(OCC(=O)O)ccc2)cc1","spectrum_id":"CCMSLIB00016214201","spectrum_index":2616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"41332-24-5","exact_mass":460.252,"inchikey":"VCPMZDWBEWTGNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.259,"smiles":"O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214202","spectrum_index":2617},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibipinabant","exact_mass":486.068,"inchikey":"AXJQVVLKUYCICH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.058,"smiles":"CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016214203","spectrum_index":2618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibipinabant","exact_mass":486.068,"inchikey":"AXJQVVLKUYCICH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.076,"smiles":"CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016214204","spectrum_index":2619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIMETAZIDINE","exact_mass":266.164,"inchikey":"UHWVSEOVJBQKBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.171,"smiles":"COc1c(OC)c(OC)c(CN2CCNCC2)cc1","spectrum_id":"CCMSLIB00016214205","spectrum_index":2620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL113139","exact_mass":392.211,"inchikey":"ZZUSANGEAUESFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.219,"smiles":"Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1","spectrum_id":"CCMSLIB00016214206","spectrum_index":2621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-2486","exact_mass":355.191,"inchikey":"RVVTUJLHUHZYOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.198,"smiles":"CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016214207","spectrum_index":2622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chf 1255","exact_mass":357.195,"inchikey":"JWRFCMVNMCTPJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.203,"smiles":"COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2","spectrum_id":"CCMSLIB00016214208","spectrum_index":2623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"136310-66-2","exact_mass":361.082,"inchikey":"WUOOUIFCFAXEKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.09,"smiles":"CN1C2C=CC1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2","spectrum_id":"CCMSLIB00016214209","spectrum_index":2624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abeorphine","exact_mass":309.173,"inchikey":"IJBNWYRAKMOUIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC","spectrum_id":"CCMSLIB00016214210","spectrum_index":2625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fipexide","exact_mass":388.12,"inchikey":"BFUJHVVEMMWLHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.127,"smiles":"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1","spectrum_id":"CCMSLIB00016214211","spectrum_index":2626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flibanserin","exact_mass":390.168,"inchikey":"PPRRDFIXUUSXRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.176,"smiles":"O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016214212","spectrum_index":2627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carfenazine","exact_mass":425.214,"inchikey":"XZSMZRXAEFNJCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.222,"smiles":"CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016214213","spectrum_index":2628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MMP INHIBITOR V","exact_mass":416.195,"inchikey":"HDWWQELUBWGQGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.203,"smiles":"CCOCOCC(CC(C)C(=O)NO)NC(=O)c1ccc(Oc2ccccc2)cc1","spectrum_id":"CCMSLIB00016214214","spectrum_index":2629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crobenetine","exact_mass":379.252,"inchikey":"VCCBCXVFGHTDQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.26,"smiles":"CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1","spectrum_id":"CCMSLIB00016214215","spectrum_index":2630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prorenoate","exact_mass":372.23,"inchikey":"OHZWNMVYJJTNKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O","spectrum_id":"CCMSLIB00016214216","spectrum_index":2631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1235403-62-9","exact_mass":498.974,"inchikey":"ZYSCOUXLBXGGIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.982,"smiles":"Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1","spectrum_id":"CCMSLIB00016214217","spectrum_index":2632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MAO-B-IN-1","exact_mass":369.076,"inchikey":"ZVHVXPKTOZCJJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.084,"smiles":"Cc1c(C(F)(F)F)onc1-c1ccc(C(=O)N2CCC(C#N)CC2)s1","spectrum_id":"CCMSLIB00016214218","spectrum_index":2633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alogliptin","exact_mass":339.171,"inchikey":"ZSBOMTDTBDDKMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.178,"smiles":"Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O","spectrum_id":"CCMSLIB00016214219","spectrum_index":2634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"urapidil","exact_mass":387.228,"inchikey":"ICMGLRUYEQNHPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.236,"smiles":"COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1","spectrum_id":"CCMSLIB00016214220","spectrum_index":2635},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"urapidil","exact_mass":387.228,"inchikey":"ICMGLRUYEQNHPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.218,"smiles":"COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1","spectrum_id":"CCMSLIB00016214221","spectrum_index":2636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0425","exact_mass":321.16,"inchikey":"XEZLBMHDUXSICI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.167,"smiles":"CCN1CCC(Oc2c3c(cnc2C#N)[nH]c2c3cccn2)CC1","spectrum_id":"CCMSLIB00016214222","spectrum_index":2637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amosulalol","exact_mass":380.142,"inchikey":"LVEXHFZHOIWIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.15,"smiles":"COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1","spectrum_id":"CCMSLIB00016214223","spectrum_index":2638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pseudococaine","exact_mass":303.148,"inchikey":"ZPUCINDJVBIVPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.156,"smiles":"COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C","spectrum_id":"CCMSLIB00016214224","spectrum_index":2639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,1-DIOXIDO-3,4-DIHYDRO-2H-THIOCHROMEN-4-YLAMINEHYDROCHLORIDE","exact_mass":403.116,"inchikey":"LTDOHCZUKCZDEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.123,"smiles":"CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1","spectrum_id":"CCMSLIB00016214225","spectrum_index":2640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-(2-(4-Carbamoylpiperidin-1-yl)pyridin-3-yl)-2-morpholinooxazole-4-carboxamide","exact_mass":400.187,"inchikey":"YAINOXAKUDEPBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.195,"smiles":"NC(=O)C1CCN(c2c(NC(=O)c3coc(N4CCOCC4)n3)cccn2)CC1","spectrum_id":"CCMSLIB00016214227","spectrum_index":2641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163453","exact_mass":455.163,"inchikey":"PKOWPNSZLDHRMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.171,"smiles":"O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016214228","spectrum_index":2642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacrinolol","exact_mass":396.206,"inchikey":"BMAJJBHGPUHERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.214,"smiles":"COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1","spectrum_id":"CCMSLIB00016214229","spectrum_index":2643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Penequinine","exact_mass":315.22,"inchikey":"GTKRIWMDLNOSLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.228,"smiles":"OC(COC1CN2CCC1CC2)(c1ccccc1)C1CCCC1","spectrum_id":"CCMSLIB00016214230","spectrum_index":2644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Larotrectinib","exact_mass":428.178,"inchikey":"NYNZQNWKBKUAII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.186,"smiles":"O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1","spectrum_id":"CCMSLIB00016214231","spectrum_index":2645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levopropoxyphene","exact_mass":339.22,"inchikey":"XLMALTXPSGQGBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.228,"smiles":"CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C","spectrum_id":"CCMSLIB00016214232","spectrum_index":2646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TT-301","exact_mass":395.186,"inchikey":"ZPJGUEPHFXPAQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.194,"smiles":"c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)c(-c3ccncc3)c2)cc1","spectrum_id":"CCMSLIB00016214233","spectrum_index":2647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sacubitrilat","exact_mass":383.173,"inchikey":"DOBNVUFHFMVMDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.181,"smiles":"CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016214235","spectrum_index":2648},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sacubitrilat","exact_mass":383.173,"inchikey":"DOBNVUFHFMVMDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.171,"smiles":"CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016214236","spectrum_index":2649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"deprodone propionate","exact_mass":400.226,"inchikey":"DRSFVGQMPYTGJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.234,"smiles":"CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016214237","spectrum_index":2650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asoprisnil","exact_mass":449.257,"inchikey":"GJMNAFGEUJBOCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.265,"smiles":"COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C","spectrum_id":"CCMSLIB00016214238","spectrum_index":2651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"urapidil","exact_mass":387.227,"inchikey":"ICMGLRUYEQNHPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.235,"smiles":"COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1","spectrum_id":"CCMSLIB00016214239","spectrum_index":2652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL113139","exact_mass":392.21,"inchikey":"ZZUSANGEAUESFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1","spectrum_id":"CCMSLIB00016214240","spectrum_index":2653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-2486","exact_mass":355.189,"inchikey":"RVVTUJLHUHZYOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.197,"smiles":"CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016214241","spectrum_index":2654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chf 1255","exact_mass":357.194,"inchikey":"JWRFCMVNMCTPJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2","spectrum_id":"CCMSLIB00016214242","spectrum_index":2655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abeorphine","exact_mass":309.173,"inchikey":"IJBNWYRAKMOUIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC","spectrum_id":"CCMSLIB00016214243","spectrum_index":2656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fipexide","exact_mass":388.119,"inchikey":"BFUJHVVEMMWLHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.127,"smiles":"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1","spectrum_id":"CCMSLIB00016214244","spectrum_index":2657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carfenazine","exact_mass":425.214,"inchikey":"XZSMZRXAEFNJCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.221,"smiles":"CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016214245","spectrum_index":2658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crobenetine","exact_mass":379.252,"inchikey":"VCCBCXVFGHTDQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.26,"smiles":"CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1","spectrum_id":"CCMSLIB00016214246","spectrum_index":2659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1235403-62-9","exact_mass":498.974,"inchikey":"ZYSCOUXLBXGGIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.982,"smiles":"Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1","spectrum_id":"CCMSLIB00016214247","spectrum_index":2660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CX-157","exact_mass":348.008,"inchikey":"PDIMOTRDGUQMNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.016,"smiles":"O=S1(=O)c2c(cc(F)cc2)Oc2c1ccc(OCC(F)(F)F)c2","spectrum_id":"CCMSLIB00016214248","spectrum_index":2661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alogliptin","exact_mass":339.17,"inchikey":"ZSBOMTDTBDDKMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.178,"smiles":"Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O","spectrum_id":"CCMSLIB00016214249","spectrum_index":2662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amosulalol","exact_mass":380.141,"inchikey":"LVEXHFZHOIWIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.149,"smiles":"COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1","spectrum_id":"CCMSLIB00016214250","spectrum_index":2663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pseudococaine","exact_mass":303.147,"inchikey":"ZPUCINDJVBIVPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C","spectrum_id":"CCMSLIB00016214251","spectrum_index":2664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"136310-66-2","exact_mass":361.081,"inchikey":"WUOOUIFCFAXEKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.089,"smiles":"CN1C2C=CC1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2","spectrum_id":"CCMSLIB00016214252","spectrum_index":2665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163453","exact_mass":455.161,"inchikey":"PKOWPNSZLDHRMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.169,"smiles":"O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016214253","spectrum_index":2666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacrinolol","exact_mass":396.205,"inchikey":"BMAJJBHGPUHERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.213,"smiles":"COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1","spectrum_id":"CCMSLIB00016214254","spectrum_index":2667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Larotrectinib","exact_mass":428.177,"inchikey":"NYNZQNWKBKUAII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.185,"smiles":"O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1","spectrum_id":"CCMSLIB00016214255","spectrum_index":2668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levopropoxyphene","exact_mass":339.22,"inchikey":"XLMALTXPSGQGBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.228,"smiles":"CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C","spectrum_id":"CCMSLIB00016214256","spectrum_index":2669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TT-301","exact_mass":395.186,"inchikey":"ZPJGUEPHFXPAQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.194,"smiles":"c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)c(-c3ccncc3)c2)cc1","spectrum_id":"CCMSLIB00016214257","spectrum_index":2670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prorenoate","exact_mass":372.23,"inchikey":"OHZWNMVYJJTNKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O","spectrum_id":"CCMSLIB00016214258","spectrum_index":2671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sacubitrilat","exact_mass":383.173,"inchikey":"DOBNVUFHFMVMDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.181,"smiles":"CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016214259","spectrum_index":2672},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sacubitrilat","exact_mass":383.173,"inchikey":"DOBNVUFHFMVMDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.171,"smiles":"CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016214260","spectrum_index":2673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"deprodone propionate","exact_mass":400.225,"inchikey":"DRSFVGQMPYTGJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.233,"smiles":"CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016214262","spectrum_index":2674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asoprisnil","exact_mass":449.258,"inchikey":"GJMNAFGEUJBOCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.265,"smiles":"COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C","spectrum_id":"CCMSLIB00016214263","spectrum_index":2675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"urapidil","exact_mass":387.228,"inchikey":"ICMGLRUYEQNHPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.236,"smiles":"COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1","spectrum_id":"CCMSLIB00016214264","spectrum_index":2676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL113139","exact_mass":392.21,"inchikey":"ZZUSANGEAUESFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1","spectrum_id":"CCMSLIB00016214265","spectrum_index":2677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-2486","exact_mass":355.189,"inchikey":"RVVTUJLHUHZYOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.197,"smiles":"CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016214266","spectrum_index":2678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chf 1255","exact_mass":357.194,"inchikey":"JWRFCMVNMCTPJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2","spectrum_id":"CCMSLIB00016214267","spectrum_index":2679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abeorphine","exact_mass":309.173,"inchikey":"IJBNWYRAKMOUIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC","spectrum_id":"CCMSLIB00016214268","spectrum_index":2680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fipexide","exact_mass":388.119,"inchikey":"BFUJHVVEMMWLHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.127,"smiles":"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1","spectrum_id":"CCMSLIB00016214269","spectrum_index":2681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carfenazine","exact_mass":425.214,"inchikey":"XZSMZRXAEFNJCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.222,"smiles":"CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016214270","spectrum_index":2682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crobenetine","exact_mass":379.252,"inchikey":"VCCBCXVFGHTDQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.26,"smiles":"CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1","spectrum_id":"CCMSLIB00016214271","spectrum_index":2683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1235403-62-9","exact_mass":498.974,"inchikey":"ZYSCOUXLBXGGIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.982,"smiles":"Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1","spectrum_id":"CCMSLIB00016214272","spectrum_index":2684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alogliptin","exact_mass":339.17,"inchikey":"ZSBOMTDTBDDKMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.178,"smiles":"Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O","spectrum_id":"CCMSLIB00016214273","spectrum_index":2685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0425","exact_mass":321.159,"inchikey":"XEZLBMHDUXSICI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.167,"smiles":"CCN1CCC(Oc2c3c(cnc2C#N)[nH]c2c3cccn2)CC1","spectrum_id":"CCMSLIB00016214274","spectrum_index":2686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amosulalol","exact_mass":380.141,"inchikey":"LVEXHFZHOIWIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.149,"smiles":"COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1","spectrum_id":"CCMSLIB00016214275","spectrum_index":2687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pseudococaine","exact_mass":303.147,"inchikey":"ZPUCINDJVBIVPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C","spectrum_id":"CCMSLIB00016214276","spectrum_index":2688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"136310-66-2","exact_mass":361.081,"inchikey":"WUOOUIFCFAXEKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.089,"smiles":"CN1C2C=CC1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2","spectrum_id":"CCMSLIB00016214277","spectrum_index":2689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163453","exact_mass":455.162,"inchikey":"PKOWPNSZLDHRMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.169,"smiles":"O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016214278","spectrum_index":2690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacrinolol","exact_mass":396.206,"inchikey":"BMAJJBHGPUHERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.213,"smiles":"COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1","spectrum_id":"CCMSLIB00016214279","spectrum_index":2691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flibanserin","exact_mass":390.167,"inchikey":"PPRRDFIXUUSXRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.175,"smiles":"O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016214280","spectrum_index":2692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"althiazide","exact_mass":382.984,"inchikey":"VGLGVJVUHYTIIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.992,"smiles":"C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1","spectrum_id":"CCMSLIB00016214281","spectrum_index":2693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Larotrectinib","exact_mass":428.177,"inchikey":"NYNZQNWKBKUAII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.185,"smiles":"O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1","spectrum_id":"CCMSLIB00016214282","spectrum_index":2694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levopropoxyphene","exact_mass":339.22,"inchikey":"XLMALTXPSGQGBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.228,"smiles":"CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C","spectrum_id":"CCMSLIB00016214283","spectrum_index":2695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TT-301","exact_mass":395.186,"inchikey":"ZPJGUEPHFXPAQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.194,"smiles":"c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)c(-c3ccncc3)c2)cc1","spectrum_id":"CCMSLIB00016214284","spectrum_index":2696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prorenoate","exact_mass":372.23,"inchikey":"OHZWNMVYJJTNKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O","spectrum_id":"CCMSLIB00016214285","spectrum_index":2697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sacubitrilat","exact_mass":383.173,"inchikey":"DOBNVUFHFMVMDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.181,"smiles":"CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016214286","spectrum_index":2698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"deprodone propionate","exact_mass":400.225,"inchikey":"DRSFVGQMPYTGJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.233,"smiles":"CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016214288","spectrum_index":2699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asoprisnil","exact_mass":449.257,"inchikey":"GJMNAFGEUJBOCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.264,"smiles":"COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C","spectrum_id":"CCMSLIB00016214289","spectrum_index":2700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"urapidil","exact_mass":387.228,"inchikey":"ICMGLRUYEQNHPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.235,"smiles":"COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1","spectrum_id":"CCMSLIB00016214290","spectrum_index":2701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL113139","exact_mass":392.211,"inchikey":"ZZUSANGEAUESFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.219,"smiles":"Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1","spectrum_id":"CCMSLIB00016214291","spectrum_index":2702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-2486","exact_mass":355.19,"inchikey":"RVVTUJLHUHZYOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.198,"smiles":"CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016214292","spectrum_index":2703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chf 1255","exact_mass":357.195,"inchikey":"JWRFCMVNMCTPJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2","spectrum_id":"CCMSLIB00016214293","spectrum_index":2704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abeorphine","exact_mass":309.173,"inchikey":"IJBNWYRAKMOUIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC","spectrum_id":"CCMSLIB00016214294","spectrum_index":2705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fipexide","exact_mass":388.119,"inchikey":"BFUJHVVEMMWLHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.127,"smiles":"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1","spectrum_id":"CCMSLIB00016214295","spectrum_index":2706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carfenazine","exact_mass":425.214,"inchikey":"XZSMZRXAEFNJCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.222,"smiles":"CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016214296","spectrum_index":2707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crobenetine","exact_mass":379.252,"inchikey":"VCCBCXVFGHTDQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.26,"smiles":"CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1","spectrum_id":"CCMSLIB00016214297","spectrum_index":2708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CX-157","exact_mass":348.007,"inchikey":"PDIMOTRDGUQMNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.015,"smiles":"O=S1(=O)c2c(cc(F)cc2)Oc2c1ccc(OCC(F)(F)F)c2","spectrum_id":"CCMSLIB00016214298","spectrum_index":2709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alogliptin","exact_mass":339.17,"inchikey":"ZSBOMTDTBDDKMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.178,"smiles":"Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O","spectrum_id":"CCMSLIB00016214299","spectrum_index":2710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0425","exact_mass":321.158,"inchikey":"XEZLBMHDUXSICI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.166,"smiles":"CCN1CCC(Oc2c3c(cnc2C#N)[nH]c2c3cccn2)CC1","spectrum_id":"CCMSLIB00016214300","spectrum_index":2711},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amosulalol","exact_mass":380.141,"inchikey":"LVEXHFZHOIWIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.131,"smiles":"COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1","spectrum_id":"CCMSLIB00016214301","spectrum_index":2712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amosulalol","exact_mass":380.141,"inchikey":"LVEXHFZHOIWIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.149,"smiles":"COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1","spectrum_id":"CCMSLIB00016214302","spectrum_index":2713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pseudococaine","exact_mass":303.148,"inchikey":"ZPUCINDJVBIVPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C","spectrum_id":"CCMSLIB00016214303","spectrum_index":2714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"136310-66-2","exact_mass":361.081,"inchikey":"WUOOUIFCFAXEKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.089,"smiles":"CN1C2C=CC1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2","spectrum_id":"CCMSLIB00016214304","spectrum_index":2715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163453","exact_mass":455.161,"inchikey":"PKOWPNSZLDHRMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.169,"smiles":"O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016214305","spectrum_index":2716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacrinolol","exact_mass":396.206,"inchikey":"BMAJJBHGPUHERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.213,"smiles":"COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1","spectrum_id":"CCMSLIB00016214306","spectrum_index":2717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flibanserin","exact_mass":390.167,"inchikey":"PPRRDFIXUUSXRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.175,"smiles":"O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016214307","spectrum_index":2718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"althiazide","exact_mass":382.984,"inchikey":"VGLGVJVUHYTIIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.991,"smiles":"C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1","spectrum_id":"CCMSLIB00016214308","spectrum_index":2719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Larotrectinib","exact_mass":428.177,"inchikey":"NYNZQNWKBKUAII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.185,"smiles":"O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1","spectrum_id":"CCMSLIB00016214309","spectrum_index":2720},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Larotrectinib","exact_mass":428.176,"inchikey":"NYNZQNWKBKUAII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.166,"smiles":"O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1","spectrum_id":"CCMSLIB00016214310","spectrum_index":2721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levopropoxyphene","exact_mass":339.22,"inchikey":"XLMALTXPSGQGBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.228,"smiles":"CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C","spectrum_id":"CCMSLIB00016214311","spectrum_index":2722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prorenoate","exact_mass":372.23,"inchikey":"OHZWNMVYJJTNKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O","spectrum_id":"CCMSLIB00016214312","spectrum_index":2723},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sacubitrilat","exact_mass":383.173,"inchikey":"DOBNVUFHFMVMDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.163,"smiles":"CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016214313","spectrum_index":2724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sacubitrilat","exact_mass":383.173,"inchikey":"DOBNVUFHFMVMDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.181,"smiles":"CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016214314","spectrum_index":2725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1235403-62-9","exact_mass":498.974,"inchikey":"ZYSCOUXLBXGGIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.982,"smiles":"Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1","spectrum_id":"CCMSLIB00016214315","spectrum_index":2726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"deprodone propionate","exact_mass":400.225,"inchikey":"DRSFVGQMPYTGJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.233,"smiles":"CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016214316","spectrum_index":2727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asoprisnil","exact_mass":449.257,"inchikey":"GJMNAFGEUJBOCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.265,"smiles":"COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C","spectrum_id":"CCMSLIB00016214317","spectrum_index":2728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"urapidil","exact_mass":387.227,"inchikey":"ICMGLRUYEQNHPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.235,"smiles":"COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1","spectrum_id":"CCMSLIB00016214318","spectrum_index":2729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL113139","exact_mass":392.21,"inchikey":"ZZUSANGEAUESFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1","spectrum_id":"CCMSLIB00016214319","spectrum_index":2730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-2486","exact_mass":355.189,"inchikey":"RVVTUJLHUHZYOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.197,"smiles":"CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016214320","spectrum_index":2731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chf 1255","exact_mass":357.194,"inchikey":"JWRFCMVNMCTPJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2","spectrum_id":"CCMSLIB00016214321","spectrum_index":2732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abeorphine","exact_mass":309.173,"inchikey":"IJBNWYRAKMOUIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC","spectrum_id":"CCMSLIB00016214322","spectrum_index":2733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fipexide","exact_mass":388.12,"inchikey":"BFUJHVVEMMWLHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.127,"smiles":"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1","spectrum_id":"CCMSLIB00016214323","spectrum_index":2734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carfenazine","exact_mass":425.214,"inchikey":"XZSMZRXAEFNJCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.222,"smiles":"CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016214324","spectrum_index":2735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crobenetine","exact_mass":379.252,"inchikey":"VCCBCXVFGHTDQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.26,"smiles":"CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1","spectrum_id":"CCMSLIB00016214325","spectrum_index":2736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1235403-62-9","exact_mass":498.974,"inchikey":"ZYSCOUXLBXGGIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.982,"smiles":"Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1","spectrum_id":"CCMSLIB00016214326","spectrum_index":2737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CX-157","exact_mass":348.008,"inchikey":"PDIMOTRDGUQMNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.016,"smiles":"O=S1(=O)c2c(cc(F)cc2)Oc2c1ccc(OCC(F)(F)F)c2","spectrum_id":"CCMSLIB00016214327","spectrum_index":2738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alogliptin","exact_mass":339.17,"inchikey":"ZSBOMTDTBDDKMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.178,"smiles":"Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O","spectrum_id":"CCMSLIB00016214328","spectrum_index":2739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0425","exact_mass":321.159,"inchikey":"XEZLBMHDUXSICI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.166,"smiles":"CCN1CCC(Oc2c3c(cnc2C#N)[nH]c2c3cccn2)CC1","spectrum_id":"CCMSLIB00016214329","spectrum_index":2740},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amosulalol","exact_mass":380.14,"inchikey":"LVEXHFZHOIWIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.13,"smiles":"COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1","spectrum_id":"CCMSLIB00016214330","spectrum_index":2741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amosulalol","exact_mass":380.14,"inchikey":"LVEXHFZHOIWIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.148,"smiles":"COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1","spectrum_id":"CCMSLIB00016214331","spectrum_index":2742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pseudococaine","exact_mass":303.147,"inchikey":"ZPUCINDJVBIVPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C","spectrum_id":"CCMSLIB00016214332","spectrum_index":2743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163453","exact_mass":455.162,"inchikey":"PKOWPNSZLDHRMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.17,"smiles":"O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016214333","spectrum_index":2744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacrinolol","exact_mass":396.206,"inchikey":"BMAJJBHGPUHERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.214,"smiles":"COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1","spectrum_id":"CCMSLIB00016214334","spectrum_index":2745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flibanserin","exact_mass":390.167,"inchikey":"PPRRDFIXUUSXRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.175,"smiles":"O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016214335","spectrum_index":2746},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Larotrectinib","exact_mass":428.177,"inchikey":"NYNZQNWKBKUAII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.167,"smiles":"O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1","spectrum_id":"CCMSLIB00016214336","spectrum_index":2747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Larotrectinib","exact_mass":428.177,"inchikey":"NYNZQNWKBKUAII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.185,"smiles":"O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1","spectrum_id":"CCMSLIB00016214337","spectrum_index":2748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levopropoxyphene","exact_mass":339.22,"inchikey":"XLMALTXPSGQGBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.228,"smiles":"CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C","spectrum_id":"CCMSLIB00016214338","spectrum_index":2749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TT-301","exact_mass":395.186,"inchikey":"ZPJGUEPHFXPAQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.194,"smiles":"c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)c(-c3ccncc3)c2)cc1","spectrum_id":"CCMSLIB00016214339","spectrum_index":2750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prorenoate","exact_mass":372.23,"inchikey":"OHZWNMVYJJTNKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O","spectrum_id":"CCMSLIB00016214340","spectrum_index":2751},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sacubitrilat","exact_mass":383.173,"inchikey":"DOBNVUFHFMVMDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.163,"smiles":"CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016214341","spectrum_index":2752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sacubitrilat","exact_mass":383.173,"inchikey":"DOBNVUFHFMVMDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.181,"smiles":"CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016214342","spectrum_index":2753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"deprodone propionate","exact_mass":400.225,"inchikey":"DRSFVGQMPYTGJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.232,"smiles":"CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016214343","spectrum_index":2754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asoprisnil","exact_mass":449.257,"inchikey":"GJMNAFGEUJBOCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.265,"smiles":"COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C","spectrum_id":"CCMSLIB00016214344","spectrum_index":2755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143690-42-0","exact_mass":358.153,"inchikey":"WLVASKVDVJJUEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.161,"smiles":"Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1","spectrum_id":"CCMSLIB00016214345","spectrum_index":2756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Poskine","exact_mass":359.174,"inchikey":"IDTQMAFSZYEUKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.182,"smiles":"CCC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1","spectrum_id":"CCMSLIB00016214346","spectrum_index":2757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fuprazole","exact_mass":454.237,"inchikey":"HMTJIKVWJRSKMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.245,"smiles":"O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc21)c1ccco1","spectrum_id":"CCMSLIB00016214347","spectrum_index":2758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTM-1086","exact_mass":367.172,"inchikey":"YGOYABDTPZVXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.18,"smiles":"CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214348","spectrum_index":2759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ELANTRINE","exact_mass":292.194,"inchikey":"YFFIQHDMUUCCJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.201,"smiles":"CN(C)CCC=C1c2ccccc2CN(C)c2ccccc12","spectrum_id":"CCMSLIB00016214349","spectrum_index":2760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL82945","exact_mass":337.104,"inchikey":"RUTNWAGOFFGBCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.112,"smiles":"COc1cc(-n2c(N)nc3c2ccc(C(F)(F)F)c3)c(OC)cc1","spectrum_id":"CCMSLIB00016214350","spectrum_index":2761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VORTIOXETINE","exact_mass":298.151,"inchikey":"YQNWZWMKLDQSAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.159,"smiles":"Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1","spectrum_id":"CCMSLIB00016214351","spectrum_index":2762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miproxifene phosphate","exact_mass":509.233,"inchikey":"QZUHFMXJZOUZFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.241,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016214352","spectrum_index":2763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MBX-2982","exact_mass":448.179,"inchikey":"NFTMKHWBOINJGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.187,"smiles":"CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1","spectrum_id":"CCMSLIB00016214353","spectrum_index":2764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3573952","exact_mass":408.235,"inchikey":"YIDNWGOGVOGBSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.243,"smiles":"CCc1c2c(ccc1)c(-c1nsc(CN3CCCC3)n1)cn2CC1CCCCC1","spectrum_id":"CCMSLIB00016214354","spectrum_index":2765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pivoxazepam","exact_mass":370.108,"inchikey":"FTJLKTBLZOULCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.116,"smiles":"CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2c(ccc(Cl)c2)NC1=O","spectrum_id":"CCMSLIB00016214355","spectrum_index":2766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bergenin","exact_mass":328.08,"inchikey":"YWJXCIXBAKGUKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.087,"smiles":"COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O","spectrum_id":"CCMSLIB00016214357","spectrum_index":2767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.167,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016214359","spectrum_index":2768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-771688","exact_mass":557.246,"inchikey":"FFXFCSQUTLDLAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.253,"smiles":"COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016214360","spectrum_index":2769},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nip 502","exact_mass":309.088,"inchikey":"MLZKFBZEYADEIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.078,"smiles":"CCOc1c(OC)ccc(CNc2c(Cl)c(=O)[nH]nc2)c1","spectrum_id":"CCMSLIB00016214361","spectrum_index":2770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Volinanserin","exact_mass":373.206,"inchikey":"HXTGXYRHXAGCFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.214,"smiles":"COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC","spectrum_id":"CCMSLIB00016214362","spectrum_index":2771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idelalisib","exact_mass":415.156,"inchikey":"IFSDAJWBUCMOAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214363","spectrum_index":2772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT-1015 free base","exact_mass":455.257,"inchikey":"BSPMYKLEFGUTSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.265,"smiles":"O=CN1CCC(C(=O)NCCN2CCC(=C3c4ccccc4C=Cc4ccccc34)CC2)CC1","spectrum_id":"CCMSLIB00016214365","spectrum_index":2773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzthiazide","exact_mass":430.984,"inchikey":"NDTSRXAMMQDVSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.992,"smiles":"NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016214366","spectrum_index":2774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGD-8243","exact_mass":434.097,"inchikey":"VTANGSDRFFLTSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.105,"smiles":"FC(F)(F)c1ccc(Nc2c3ccc(-c4c(C(F)(F)F)cccn4)cc3ncn2)cc1","spectrum_id":"CCMSLIB00016214367","spectrum_index":2775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-517","exact_mass":430.071,"inchikey":"YUTIXVXZQIQWGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.079,"smiles":"CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1","spectrum_id":"CCMSLIB00016214368","spectrum_index":2776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bergenin","exact_mass":328.079,"inchikey":"YWJXCIXBAKGUKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.087,"smiles":"COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O","spectrum_id":"CCMSLIB00016214369","spectrum_index":2777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143690-42-0","exact_mass":358.153,"inchikey":"WLVASKVDVJJUEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.161,"smiles":"Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1","spectrum_id":"CCMSLIB00016214370","spectrum_index":2778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Poskine","exact_mass":359.174,"inchikey":"IDTQMAFSZYEUKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.182,"smiles":"CCC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1","spectrum_id":"CCMSLIB00016214371","spectrum_index":2779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fuprazole","exact_mass":454.237,"inchikey":"HMTJIKVWJRSKMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.245,"smiles":"O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc21)c1ccco1","spectrum_id":"CCMSLIB00016214372","spectrum_index":2780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTM-1086","exact_mass":367.172,"inchikey":"YGOYABDTPZVXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.18,"smiles":"CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214373","spectrum_index":2781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL82945","exact_mass":337.104,"inchikey":"RUTNWAGOFFGBCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.112,"smiles":"COc1cc(-n2c(N)nc3c2ccc(C(F)(F)F)c3)c(OC)cc1","spectrum_id":"CCMSLIB00016214374","spectrum_index":2782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VORTIOXETINE","exact_mass":298.151,"inchikey":"YQNWZWMKLDQSAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.159,"smiles":"Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1","spectrum_id":"CCMSLIB00016214375","spectrum_index":2783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miproxifene phosphate","exact_mass":509.233,"inchikey":"QZUHFMXJZOUZFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.241,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016214376","spectrum_index":2784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pivoxazepam","exact_mass":370.108,"inchikey":"FTJLKTBLZOULCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.116,"smiles":"CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2c(ccc(Cl)c2)NC1=O","spectrum_id":"CCMSLIB00016214377","spectrum_index":2785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.167,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016214378","spectrum_index":2786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-771688","exact_mass":557.245,"inchikey":"FFXFCSQUTLDLAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.253,"smiles":"COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016214379","spectrum_index":2787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Volinanserin","exact_mass":373.206,"inchikey":"HXTGXYRHXAGCFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.214,"smiles":"COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC","spectrum_id":"CCMSLIB00016214380","spectrum_index":2788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ELANTRINE","exact_mass":292.194,"inchikey":"YFFIQHDMUUCCJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.202,"smiles":"CN(C)CCC=C1c2ccccc2CN(C)c2ccccc12","spectrum_id":"CCMSLIB00016214381","spectrum_index":2789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idelalisib","exact_mass":415.156,"inchikey":"IFSDAJWBUCMOAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214382","spectrum_index":2790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT-1015 free base","exact_mass":455.258,"inchikey":"BSPMYKLEFGUTSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.265,"smiles":"O=CN1CCC(C(=O)NCCN2CCC(=C3c4ccccc4C=Cc4ccccc34)CC2)CC1","spectrum_id":"CCMSLIB00016214383","spectrum_index":2791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzthiazide","exact_mass":430.984,"inchikey":"NDTSRXAMMQDVSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.992,"smiles":"NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016214384","spectrum_index":2792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGD-8243","exact_mass":434.097,"inchikey":"VTANGSDRFFLTSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.104,"smiles":"FC(F)(F)c1ccc(Nc2c3ccc(-c4c(C(F)(F)F)cccn4)cc3ncn2)cc1","spectrum_id":"CCMSLIB00016214385","spectrum_index":2793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MBX-2982","exact_mass":448.18,"inchikey":"NFTMKHWBOINJGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.188,"smiles":"CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1","spectrum_id":"CCMSLIB00016214386","spectrum_index":2794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3573952","exact_mass":408.236,"inchikey":"YIDNWGOGVOGBSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.243,"smiles":"CCc1c2c(ccc1)c(-c1nsc(CN3CCCC3)n1)cn2CC1CCCCC1","spectrum_id":"CCMSLIB00016214387","spectrum_index":2795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-517","exact_mass":430.071,"inchikey":"YUTIXVXZQIQWGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.079,"smiles":"CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1","spectrum_id":"CCMSLIB00016214388","spectrum_index":2796},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-517","exact_mass":430.071,"inchikey":"YUTIXVXZQIQWGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.061,"smiles":"CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1","spectrum_id":"CCMSLIB00016214389","spectrum_index":2797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNO-Moxisylyte","exact_mass":382.197,"inchikey":"KHAWQRZRRJLHHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.205,"smiles":"Cc1cc(OCCN(C)C)c(C(C)C)cc1OC(=O)CC(C)(C)SN=O","spectrum_id":"CCMSLIB00016214390","spectrum_index":2798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3319231","exact_mass":364.185,"inchikey":"CQDWPOURVPAZAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.193,"smiles":"NC(N)=NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cnccc1","spectrum_id":"CCMSLIB00016214391","spectrum_index":2799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bergenin","exact_mass":328.079,"inchikey":"YWJXCIXBAKGUKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.087,"smiles":"COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O","spectrum_id":"CCMSLIB00016214392","spectrum_index":2800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Poskine","exact_mass":359.174,"inchikey":"IDTQMAFSZYEUKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.181,"smiles":"CCC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1","spectrum_id":"CCMSLIB00016214393","spectrum_index":2801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fuprazole","exact_mass":454.236,"inchikey":"HMTJIKVWJRSKMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.244,"smiles":"O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc21)c1ccco1","spectrum_id":"CCMSLIB00016214394","spectrum_index":2802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTM-1086","exact_mass":367.172,"inchikey":"YGOYABDTPZVXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.18,"smiles":"CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214395","spectrum_index":2803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ELANTRINE","exact_mass":292.194,"inchikey":"YFFIQHDMUUCCJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.201,"smiles":"CN(C)CCC=C1c2ccccc2CN(C)c2ccccc12","spectrum_id":"CCMSLIB00016214396","spectrum_index":2804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VORTIOXETINE","exact_mass":298.151,"inchikey":"YQNWZWMKLDQSAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.158,"smiles":"Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1","spectrum_id":"CCMSLIB00016214397","spectrum_index":2805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miproxifene phosphate","exact_mass":509.233,"inchikey":"QZUHFMXJZOUZFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.241,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016214398","spectrum_index":2806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MBX-2982","exact_mass":448.18,"inchikey":"NFTMKHWBOINJGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.188,"smiles":"CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1","spectrum_id":"CCMSLIB00016214399","spectrum_index":2807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pivoxazepam","exact_mass":370.109,"inchikey":"FTJLKTBLZOULCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.117,"smiles":"CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2c(ccc(Cl)c2)NC1=O","spectrum_id":"CCMSLIB00016214400","spectrum_index":2808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-517","exact_mass":430.071,"inchikey":"YUTIXVXZQIQWGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.079,"smiles":"CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1","spectrum_id":"CCMSLIB00016214401","spectrum_index":2809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143690-42-0","exact_mass":358.153,"inchikey":"WLVASKVDVJJUEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.161,"smiles":"Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1","spectrum_id":"CCMSLIB00016214402","spectrum_index":2810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.167,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016214403","spectrum_index":2811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-771688","exact_mass":557.245,"inchikey":"FFXFCSQUTLDLAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.253,"smiles":"COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016214404","spectrum_index":2812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Volinanserin","exact_mass":373.205,"inchikey":"HXTGXYRHXAGCFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.213,"smiles":"COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC","spectrum_id":"CCMSLIB00016214405","spectrum_index":2813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idelalisib","exact_mass":415.156,"inchikey":"IFSDAJWBUCMOAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214406","spectrum_index":2814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT-1015 free base","exact_mass":455.258,"inchikey":"BSPMYKLEFGUTSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.265,"smiles":"O=CN1CCC(C(=O)NCCN2CCC(=C3c4ccccc4C=Cc4ccccc34)CC2)CC1","spectrum_id":"CCMSLIB00016214407","spectrum_index":2815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzthiazide","exact_mass":430.983,"inchikey":"NDTSRXAMMQDVSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.991,"smiles":"NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016214408","spectrum_index":2816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGD-8243","exact_mass":434.096,"inchikey":"VTANGSDRFFLTSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.104,"smiles":"FC(F)(F)c1ccc(Nc2c3ccc(-c4c(C(F)(F)F)cccn4)cc3ncn2)cc1","spectrum_id":"CCMSLIB00016214409","spectrum_index":2817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNO-Moxisylyte","exact_mass":382.196,"inchikey":"KHAWQRZRRJLHHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.204,"smiles":"Cc1cc(OCCN(C)C)c(C(C)C)cc1OC(=O)CC(C)(C)SN=O","spectrum_id":"CCMSLIB00016214410","spectrum_index":2818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3319231","exact_mass":364.186,"inchikey":"CQDWPOURVPAZAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.193,"smiles":"NC(N)=NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cnccc1","spectrum_id":"CCMSLIB00016214411","spectrum_index":2819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161522-25-4","exact_mass":368.154,"inchikey":"VNMVYPKXIOJAGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.162,"smiles":"O=C(O)CCN1CCC(=C2c3c(cc(F)cc3)OCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016214412","spectrum_index":2820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibenzepin","exact_mass":295.169,"inchikey":"QPGGEKPRGVJKQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.176,"smiles":"CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21","spectrum_id":"CCMSLIB00016214413","spectrum_index":2821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kf-24705","exact_mass":401.199,"inchikey":"HTKMOYJGKQSOKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.207,"smiles":"OCc1cc2c(cc1)OCc1ccccc1C2N1CCC(O)(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214414","spectrum_index":2822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xibenolol","exact_mass":251.189,"inchikey":"RKUQLAPSGZJLGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.197,"smiles":"Cc1c(C)c(OCC(O)CNC(C)(C)C)ccc1","spectrum_id":"CCMSLIB00016214415","spectrum_index":2823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBD-556","exact_mass":337.156,"inchikey":"ZKXLQCIOURANAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.164,"smiles":"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1","spectrum_id":"CCMSLIB00016214416","spectrum_index":2824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HT1A modulator 1","exact_mass":383.167,"inchikey":"RTHIBOYVHBRSHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.175,"smiles":"COc1ccccc1N1CCN(CCc2cc3c(cc2)n(C)c(=O)s3)CC1","spectrum_id":"CCMSLIB00016214417","spectrum_index":2825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etafenone","exact_mass":325.205,"inchikey":"OEGDFSLNGABBKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.212,"smiles":"CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1","spectrum_id":"CCMSLIB00016214418","spectrum_index":2826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-3635 free acid","exact_mass":410.163,"inchikey":"WZXFXUCKNJCHJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.171,"smiles":"Cc1cc2c(cc1C)n(CC=C1c3ccccc3COc3c1cc(C(=O)O)cc3)cn2","spectrum_id":"CCMSLIB00016214419","spectrum_index":2827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TPA-023B","exact_mass":391.125,"inchikey":"PCZLQMGFNUNVOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.133,"smiles":"CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2nc1","spectrum_id":"CCMSLIB00016214420","spectrum_index":2828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-JBJ4VCT98Y","exact_mass":428.146,"inchikey":"KLAHZRONIHBPPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.154,"smiles":"Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCc3ccccn3)cc1)CC2","spectrum_id":"CCMSLIB00016214421","spectrum_index":2829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BUDIODARONE","exact_mass":703.03,"inchikey":"ZXOSVKYCXLTVGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":704.038,"smiles":"CCC(C)OC(=O)Cc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1","spectrum_id":"CCMSLIB00016214422","spectrum_index":2830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiocolchicoside","exact_mass":563.183,"inchikey":"LEQAKWQJCITZNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.191,"smiles":"COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC","spectrum_id":"CCMSLIB00016214423","spectrum_index":2831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RGB-286638 free base","exact_mass":545.275,"inchikey":"XLSYZSRXVVCHLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.283,"smiles":"COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1","spectrum_id":"CCMSLIB00016214424","spectrum_index":2832},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-37947","exact_mass":361.014,"inchikey":"GGOAQSGCBDRTHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.977,"smiles":"CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1","spectrum_id":"CCMSLIB00016214425","spectrum_index":2833},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-37947","exact_mass":361.014,"inchikey":"GGOAQSGCBDRTHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.003,"smiles":"CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1","spectrum_id":"CCMSLIB00016214426","spectrum_index":2834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162444","exact_mass":328.095,"inchikey":"KVJNLOLCYGSWLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.103,"smiles":"COc1c(OC)cc(C2c3c(cco3)C(=O)C3COC(=O)C32)cc1","spectrum_id":"CCMSLIB00016214428","spectrum_index":2835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bornaprolol","exact_mass":303.22,"inchikey":"NACJSVRGPPMZRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.228,"smiles":"CC(C)NCC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016214429","spectrum_index":2836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cloperastine","exact_mass":329.155,"inchikey":"FLNXBVJLPJNOSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.163,"smiles":"Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214430","spectrum_index":2837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP-69758","exact_mass":474.19,"inchikey":"CRUWRCOXWORZBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.198,"smiles":"CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016214431","spectrum_index":2838},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP-69758","exact_mass":474.19,"inchikey":"CRUWRCOXWORZBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.18,"smiles":"CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016214432","spectrum_index":2839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0557","exact_mass":406.144,"inchikey":"RMYZIRFUCOMQRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.152,"smiles":"O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2","spectrum_id":"CCMSLIB00016214433","spectrum_index":2840},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0557","exact_mass":406.144,"inchikey":"RMYZIRFUCOMQRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.134,"smiles":"O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2","spectrum_id":"CCMSLIB00016214434","spectrum_index":2841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2171396","exact_mass":397.144,"inchikey":"RQQTYVIPHKLYFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.152,"smiles":"COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F","spectrum_id":"CCMSLIB00016214435","spectrum_index":2842},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2171396","exact_mass":397.144,"inchikey":"RQQTYVIPHKLYFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.134,"smiles":"COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F","spectrum_id":"CCMSLIB00016214436","spectrum_index":2843},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"374886-51-8","exact_mass":382.154,"inchikey":"FQGLDGKVKDPVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.144,"smiles":"CC(C)c1nnc(-c2cnc(-c3ccccc3)cc2)n1-c1cccc2nonc12","spectrum_id":"CCMSLIB00016214437","spectrum_index":2844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"374886-51-8","exact_mass":382.154,"inchikey":"FQGLDGKVKDPVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.162,"smiles":"CC(C)c1nnc(-c2cnc(-c3ccccc3)cc2)n1-c1cccc2nonc12","spectrum_id":"CCMSLIB00016214438","spectrum_index":2845},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinmetacin","exact_mass":349.131,"inchikey":"NKPPORKKCMYYTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.121,"smiles":"COc1cc2c(cc1)n(C(=O)C=Cc1ccccc1)c(C)c2CC(=O)O","spectrum_id":"CCMSLIB00016214439","spectrum_index":2846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMD 69943","exact_mass":546.242,"inchikey":"BKGUAOVTWDGOAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.249,"smiles":"CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214440","spectrum_index":2847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161522-25-4","exact_mass":368.154,"inchikey":"VNMVYPKXIOJAGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.162,"smiles":"O=C(O)CCN1CCC(=C2c3c(cc(F)cc3)OCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016214441","spectrum_index":2848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibenzepin","exact_mass":295.169,"inchikey":"QPGGEKPRGVJKQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.177,"smiles":"CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21","spectrum_id":"CCMSLIB00016214442","spectrum_index":2849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBD-556","exact_mass":337.156,"inchikey":"ZKXLQCIOURANAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.164,"smiles":"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1","spectrum_id":"CCMSLIB00016214443","spectrum_index":2850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HT1A modulator 1","exact_mass":383.168,"inchikey":"RTHIBOYVHBRSHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.175,"smiles":"COc1ccccc1N1CCN(CCc2cc3c(cc2)n(C)c(=O)s3)CC1","spectrum_id":"CCMSLIB00016214444","spectrum_index":2851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etafenone","exact_mass":325.204,"inchikey":"OEGDFSLNGABBKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.212,"smiles":"CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1","spectrum_id":"CCMSLIB00016214445","spectrum_index":2852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-3635 free acid","exact_mass":410.164,"inchikey":"WZXFXUCKNJCHJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.171,"smiles":"Cc1cc2c(cc1C)n(CC=C1c3ccccc3COc3c1cc(C(=O)O)cc3)cn2","spectrum_id":"CCMSLIB00016214446","spectrum_index":2853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TPA-023B","exact_mass":391.125,"inchikey":"PCZLQMGFNUNVOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.133,"smiles":"CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2nc1","spectrum_id":"CCMSLIB00016214447","spectrum_index":2854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-JBJ4VCT98Y","exact_mass":428.146,"inchikey":"KLAHZRONIHBPPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.154,"smiles":"Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCc3ccccn3)cc1)CC2","spectrum_id":"CCMSLIB00016214448","spectrum_index":2855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiocolchicoside","exact_mass":563.182,"inchikey":"LEQAKWQJCITZNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.19,"smiles":"COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC","spectrum_id":"CCMSLIB00016214449","spectrum_index":2856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kf-24705","exact_mass":401.199,"inchikey":"HTKMOYJGKQSOKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.207,"smiles":"OCc1cc2c(cc1)OCc1ccccc1C2N1CCC(O)(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214450","spectrum_index":2857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RGB-286638 free base","exact_mass":545.275,"inchikey":"XLSYZSRXVVCHLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.283,"smiles":"COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1","spectrum_id":"CCMSLIB00016214451","spectrum_index":2858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bornaprolol","exact_mass":303.22,"inchikey":"NACJSVRGPPMZRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.228,"smiles":"CC(C)NCC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016214452","spectrum_index":2859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cloperastine","exact_mass":329.154,"inchikey":"FLNXBVJLPJNOSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.162,"smiles":"Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214453","spectrum_index":2860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP-69758","exact_mass":474.19,"inchikey":"CRUWRCOXWORZBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.198,"smiles":"CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016214454","spectrum_index":2861},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP-69758","exact_mass":474.19,"inchikey":"CRUWRCOXWORZBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.18,"smiles":"CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016214455","spectrum_index":2862},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0557","exact_mass":406.144,"inchikey":"RMYZIRFUCOMQRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.134,"smiles":"O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2","spectrum_id":"CCMSLIB00016214456","spectrum_index":2863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0557","exact_mass":406.144,"inchikey":"RMYZIRFUCOMQRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.152,"smiles":"O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2","spectrum_id":"CCMSLIB00016214457","spectrum_index":2864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2171396","exact_mass":397.144,"inchikey":"RQQTYVIPHKLYFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.152,"smiles":"COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F","spectrum_id":"CCMSLIB00016214458","spectrum_index":2865},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2171396","exact_mass":397.144,"inchikey":"RQQTYVIPHKLYFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.134,"smiles":"COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F","spectrum_id":"CCMSLIB00016214459","spectrum_index":2866},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic acid","exact_mass":408.288,"inchikey":"BHQCQFFYRZLCQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.278,"smiles":"CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016214460","spectrum_index":2867},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic acid","exact_mass":408.288,"inchikey":"BHQCQFFYRZLCQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.323,"smiles":"CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016214461","spectrum_index":2868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"374886-51-8","exact_mass":382.154,"inchikey":"FQGLDGKVKDPVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.162,"smiles":"CC(C)c1nnc(-c2cnc(-c3ccccc3)cc2)n1-c1cccc2nonc12","spectrum_id":"CCMSLIB00016214462","spectrum_index":2869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMD 69943","exact_mass":546.241,"inchikey":"BKGUAOVTWDGOAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.249,"smiles":"CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214463","spectrum_index":2870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.289,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.297,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016214464","spectrum_index":2871},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.289,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.279,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016214465","spectrum_index":2872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiocolchicoside","exact_mass":563.183,"inchikey":"LEQAKWQJCITZNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.19,"smiles":"COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC","spectrum_id":"CCMSLIB00016214466","spectrum_index":2873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibenzepin","exact_mass":295.169,"inchikey":"QPGGEKPRGVJKQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.177,"smiles":"CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21","spectrum_id":"CCMSLIB00016214467","spectrum_index":2874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xibenolol","exact_mass":251.189,"inchikey":"RKUQLAPSGZJLGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.197,"smiles":"Cc1c(C)c(OCC(O)CNC(C)(C)C)ccc1","spectrum_id":"CCMSLIB00016214468","spectrum_index":2875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBD-556","exact_mass":337.156,"inchikey":"ZKXLQCIOURANAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.164,"smiles":"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1","spectrum_id":"CCMSLIB00016214469","spectrum_index":2876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HT1A modulator 1","exact_mass":383.167,"inchikey":"RTHIBOYVHBRSHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.175,"smiles":"COc1ccccc1N1CCN(CCc2cc3c(cc2)n(C)c(=O)s3)CC1","spectrum_id":"CCMSLIB00016214470","spectrum_index":2877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RGB-286638 free base","exact_mass":545.275,"inchikey":"XLSYZSRXVVCHLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.283,"smiles":"COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1","spectrum_id":"CCMSLIB00016214471","spectrum_index":2878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etafenone","exact_mass":325.204,"inchikey":"OEGDFSLNGABBKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.212,"smiles":"CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1","spectrum_id":"CCMSLIB00016214472","spectrum_index":2879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-3635 free acid","exact_mass":410.163,"inchikey":"WZXFXUCKNJCHJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.171,"smiles":"Cc1cc2c(cc1C)n(CC=C1c3ccccc3COc3c1cc(C(=O)O)cc3)cn2","spectrum_id":"CCMSLIB00016214473","spectrum_index":2880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TPA-023B","exact_mass":391.125,"inchikey":"PCZLQMGFNUNVOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.133,"smiles":"CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2nc1","spectrum_id":"CCMSLIB00016214474","spectrum_index":2881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-JBJ4VCT98Y","exact_mass":428.146,"inchikey":"KLAHZRONIHBPPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.154,"smiles":"Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCc3ccccn3)cc1)CC2","spectrum_id":"CCMSLIB00016214475","spectrum_index":2882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BUDIODARONE","exact_mass":703.03,"inchikey":"ZXOSVKYCXLTVGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":704.037,"smiles":"CCC(C)OC(=O)Cc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1","spectrum_id":"CCMSLIB00016214476","spectrum_index":2883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kf-24705","exact_mass":401.199,"inchikey":"HTKMOYJGKQSOKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.207,"smiles":"OCc1cc2c(cc1)OCc1ccccc1C2N1CCC(O)(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016214477","spectrum_index":2884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-37947","exact_mass":361.015,"inchikey":"GGOAQSGCBDRTHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.022,"smiles":"CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1","spectrum_id":"CCMSLIB00016214478","spectrum_index":2885},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162444","exact_mass":328.094,"inchikey":"KVJNLOLCYGSWLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.084,"smiles":"COc1c(OC)cc(C2c3c(cco3)C(=O)C3COC(=O)C32)cc1","spectrum_id":"CCMSLIB00016214479","spectrum_index":2886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162444","exact_mass":328.094,"inchikey":"KVJNLOLCYGSWLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.102,"smiles":"COc1c(OC)cc(C2c3c(cco3)C(=O)C3COC(=O)C32)cc1","spectrum_id":"CCMSLIB00016214480","spectrum_index":2887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cloperastine","exact_mass":329.155,"inchikey":"FLNXBVJLPJNOSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.163,"smiles":"Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214481","spectrum_index":2888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bornaprolol","exact_mass":303.22,"inchikey":"NACJSVRGPPMZRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.228,"smiles":"CC(C)NCC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016214482","spectrum_index":2889},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP-69758","exact_mass":474.19,"inchikey":"CRUWRCOXWORZBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.18,"smiles":"CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016214483","spectrum_index":2890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP-69758","exact_mass":474.19,"inchikey":"CRUWRCOXWORZBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.198,"smiles":"CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016214484","spectrum_index":2891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0557","exact_mass":406.144,"inchikey":"RMYZIRFUCOMQRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.152,"smiles":"O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2","spectrum_id":"CCMSLIB00016214485","spectrum_index":2892},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0557","exact_mass":406.144,"inchikey":"RMYZIRFUCOMQRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.134,"smiles":"O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2","spectrum_id":"CCMSLIB00016214486","spectrum_index":2893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2171396","exact_mass":397.144,"inchikey":"RQQTYVIPHKLYFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.152,"smiles":"COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F","spectrum_id":"CCMSLIB00016214487","spectrum_index":2894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"374886-51-8","exact_mass":382.154,"inchikey":"FQGLDGKVKDPVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.162,"smiles":"CC(C)c1nnc(-c2cnc(-c3ccccc3)cc2)n1-c1cccc2nonc12","spectrum_id":"CCMSLIB00016214488","spectrum_index":2895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMD 69943","exact_mass":546.242,"inchikey":"BKGUAOVTWDGOAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.249,"smiles":"CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214489","spectrum_index":2896},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMD 69943","exact_mass":546.242,"inchikey":"BKGUAOVTWDGOAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.231,"smiles":"CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214490","spectrum_index":2897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.289,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.296,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016214491","spectrum_index":2898},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.289,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.278,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016214492","spectrum_index":2899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arimoclomol","exact_mass":313.12,"inchikey":"SGEIEGAXKLMUIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.128,"smiles":"[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016214493","spectrum_index":2900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorapride","exact_mass":347.107,"inchikey":"YSWVLPFCGJOQQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.115,"smiles":"CCN1CCCC1CNS(=O)(=O)c1c(OC)cc(N)c(Cl)c1","spectrum_id":"CCMSLIB00016214494","spectrum_index":2901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIDISOMIDE","exact_mass":407.235,"inchikey":"GTEPPJFJSNSNIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.243,"smiles":"CC(=O)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C","spectrum_id":"CCMSLIB00016214495","spectrum_index":2902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gyki-52466","exact_mass":293.117,"inchikey":"LFBZZHVSGAHQPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.125,"smiles":"CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3","spectrum_id":"CCMSLIB00016214496","spectrum_index":2903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"951155-18-3","exact_mass":348.221,"inchikey":"UXIPFQUBOVWAQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.229,"smiles":"CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1","spectrum_id":"CCMSLIB00016214497","spectrum_index":2904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9316528","exact_mass":389.203,"inchikey":"GDXHUQOLWNEHCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.211,"smiles":"COC(CNCC(C)C)COc1c(C(=O)CCc2ccccc2)scc1C","spectrum_id":"CCMSLIB00016214498","spectrum_index":2905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL26788413","exact_mass":622.165,"inchikey":"CCDGXHHJZYGCCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.173,"smiles":"CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1","spectrum_id":"CCMSLIB00016214499","spectrum_index":2906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TECARFARIN","exact_mass":460.074,"inchikey":"QFLNTQDOVCLQKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.082,"smiles":"CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F","spectrum_id":"CCMSLIB00016214500","spectrum_index":2907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TMC647055","exact_mass":606.251,"inchikey":"UOBYJVFBFSLCTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.259,"smiles":"COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14","spectrum_id":"CCMSLIB00016214501","spectrum_index":2908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Corosolic acid","exact_mass":472.355,"inchikey":"HFGSQOYIOKBQOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.363,"smiles":"CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C","spectrum_id":"CCMSLIB00016214502","spectrum_index":2909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adenosine kinase inhibitor GP515","exact_mass":344.024,"inchikey":"LTTBFVDMHCIDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.031,"smiles":"NCC1OC(n2nc(Br)c3c(N)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016214503","spectrum_index":2910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL926206","exact_mass":356.115,"inchikey":"RHXRMOPPAISNSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.123,"smiles":"Cc1c(C(=O)N=C(N)N)cc2CCCCC(COS(=O)(=O)O)c2n1","spectrum_id":"CCMSLIB00016214504","spectrum_index":2911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5312779","exact_mass":403.166,"inchikey":"FBFAUZJZQKXEGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.173,"smiles":"CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1(C)CN","spectrum_id":"CCMSLIB00016214505","spectrum_index":2912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IPODATE","exact_mass":597.812,"inchikey":"YQNFBOJPTAXAKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.82,"smiles":"CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I","spectrum_id":"CCMSLIB00016214506","spectrum_index":2913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-488043","exact_mass":422.159,"inchikey":"DBPMWRYLTBNCCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.167,"smiles":"COc1c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c(OC)cn1","spectrum_id":"CCMSLIB00016214507","spectrum_index":2914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bentamapimod","exact_mass":457.158,"inchikey":"XCPPIJCBCWUBNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.165,"smiles":"N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1","spectrum_id":"CCMSLIB00016214509","spectrum_index":2915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-196085","exact_mass":492.154,"inchikey":"XWLVOJZVWRCRMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.162,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016214510","spectrum_index":2916},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-196085","exact_mass":492.154,"inchikey":"XWLVOJZVWRCRMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.144,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016214511","spectrum_index":2917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD7545","exact_mass":478.058,"inchikey":"DTDZLJHKVNTQGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.065,"smiles":"CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016214512","spectrum_index":2918},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-51204","exact_mass":399.139,"inchikey":"VQOQDABVGWLROX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.129,"smiles":"CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016214513","spectrum_index":2919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-51204","exact_mass":399.139,"inchikey":"VQOQDABVGWLROX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.147,"smiles":"CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016214514","spectrum_index":2920},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DARODIPINE","exact_mass":371.147,"inchikey":"QERUYFVNIOLCHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.137,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12","spectrum_id":"CCMSLIB00016214515","spectrum_index":2921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DARODIPINE","exact_mass":371.147,"inchikey":"QERUYFVNIOLCHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.155,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12","spectrum_id":"CCMSLIB00016214516","spectrum_index":2922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gestonorone caproate","exact_mass":414.277,"inchikey":"XURCMZMFZXXQDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.285,"smiles":"CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C","spectrum_id":"CCMSLIB00016214517","spectrum_index":2923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorapride","exact_mass":347.107,"inchikey":"YSWVLPFCGJOQQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.115,"smiles":"CCN1CCCC1CNS(=O)(=O)c1c(OC)cc(N)c(Cl)c1","spectrum_id":"CCMSLIB00016214518","spectrum_index":2924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIDISOMIDE","exact_mass":407.234,"inchikey":"GTEPPJFJSNSNIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.242,"smiles":"CC(=O)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C","spectrum_id":"CCMSLIB00016214519","spectrum_index":2925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"951155-18-3","exact_mass":348.221,"inchikey":"UXIPFQUBOVWAQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.228,"smiles":"CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1","spectrum_id":"CCMSLIB00016214520","spectrum_index":2926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bentamapimod","exact_mass":457.157,"inchikey":"XCPPIJCBCWUBNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.165,"smiles":"N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1","spectrum_id":"CCMSLIB00016214521","spectrum_index":2927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9316528","exact_mass":389.203,"inchikey":"GDXHUQOLWNEHCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.211,"smiles":"COC(CNCC(C)C)COc1c(C(=O)CCc2ccccc2)scc1C","spectrum_id":"CCMSLIB00016214522","spectrum_index":2928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL26788413","exact_mass":622.166,"inchikey":"CCDGXHHJZYGCCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.174,"smiles":"CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1","spectrum_id":"CCMSLIB00016214523","spectrum_index":2929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DARODIPINE","exact_mass":371.148,"inchikey":"QERUYFVNIOLCHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.156,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12","spectrum_id":"CCMSLIB00016214524","spectrum_index":2930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TMC647055","exact_mass":606.251,"inchikey":"UOBYJVFBFSLCTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.259,"smiles":"COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14","spectrum_id":"CCMSLIB00016214525","spectrum_index":2931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Corosolic acid","exact_mass":472.356,"inchikey":"HFGSQOYIOKBQOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.364,"smiles":"CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C","spectrum_id":"CCMSLIB00016214526","spectrum_index":2932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adenosine kinase inhibitor GP515","exact_mass":344.023,"inchikey":"LTTBFVDMHCIDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.031,"smiles":"NCC1OC(n2nc(Br)c3c(N)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016214527","spectrum_index":2933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arimoclomol","exact_mass":313.12,"inchikey":"SGEIEGAXKLMUIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.128,"smiles":"[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016214528","spectrum_index":2934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL926206","exact_mass":356.115,"inchikey":"RHXRMOPPAISNSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.123,"smiles":"Cc1c(C(=O)N=C(N)N)cc2CCCCC(COS(=O)(=O)O)c2n1","spectrum_id":"CCMSLIB00016214529","spectrum_index":2935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gyki-52466","exact_mass":293.117,"inchikey":"LFBZZHVSGAHQPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.125,"smiles":"CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3","spectrum_id":"CCMSLIB00016214530","spectrum_index":2936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5312779","exact_mass":403.165,"inchikey":"FBFAUZJZQKXEGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.173,"smiles":"CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1(C)CN","spectrum_id":"CCMSLIB00016214531","spectrum_index":2937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IPODATE","exact_mass":597.812,"inchikey":"YQNFBOJPTAXAKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.82,"smiles":"CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I","spectrum_id":"CCMSLIB00016214532","spectrum_index":2938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-488043","exact_mass":422.159,"inchikey":"DBPMWRYLTBNCCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.167,"smiles":"COc1c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c(OC)cn1","spectrum_id":"CCMSLIB00016214533","spectrum_index":2939},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-488043","exact_mass":422.159,"inchikey":"DBPMWRYLTBNCCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.149,"smiles":"COc1c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c(OC)cn1","spectrum_id":"CCMSLIB00016214534","spectrum_index":2940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-196085","exact_mass":492.153,"inchikey":"XWLVOJZVWRCRMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.161,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016214535","spectrum_index":2941},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-196085","exact_mass":492.153,"inchikey":"XWLVOJZVWRCRMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.143,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016214536","spectrum_index":2942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD7545","exact_mass":478.058,"inchikey":"DTDZLJHKVNTQGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.066,"smiles":"CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016214537","spectrum_index":2943},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-51204","exact_mass":399.139,"inchikey":"VQOQDABVGWLROX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.129,"smiles":"CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016214538","spectrum_index":2944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-51204","exact_mass":399.139,"inchikey":"VQOQDABVGWLROX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.147,"smiles":"CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016214539","spectrum_index":2945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gestonorone caproate","exact_mass":414.277,"inchikey":"XURCMZMFZXXQDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.285,"smiles":"CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C","spectrum_id":"CCMSLIB00016214540","spectrum_index":2946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIDISOMIDE","exact_mass":407.235,"inchikey":"GTEPPJFJSNSNIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.242,"smiles":"CC(=O)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C","spectrum_id":"CCMSLIB00016214541","spectrum_index":2947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"951155-18-3","exact_mass":348.221,"inchikey":"UXIPFQUBOVWAQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.229,"smiles":"CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1","spectrum_id":"CCMSLIB00016214542","spectrum_index":2948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bentamapimod","exact_mass":457.157,"inchikey":"XCPPIJCBCWUBNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.165,"smiles":"N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1","spectrum_id":"CCMSLIB00016214543","spectrum_index":2949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9316528","exact_mass":389.203,"inchikey":"GDXHUQOLWNEHCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.211,"smiles":"COC(CNCC(C)C)COc1c(C(=O)CCc2ccccc2)scc1C","spectrum_id":"CCMSLIB00016214544","spectrum_index":2950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL26788413","exact_mass":622.166,"inchikey":"CCDGXHHJZYGCCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.174,"smiles":"CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1","spectrum_id":"CCMSLIB00016214545","spectrum_index":2951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TMC647055","exact_mass":606.252,"inchikey":"UOBYJVFBFSLCTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.259,"smiles":"COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14","spectrum_id":"CCMSLIB00016214546","spectrum_index":2952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adenosine kinase inhibitor GP515","exact_mass":344.024,"inchikey":"LTTBFVDMHCIDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.032,"smiles":"NCC1OC(n2nc(Br)c3c(N)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016214547","spectrum_index":2953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arimoclomol","exact_mass":313.12,"inchikey":"SGEIEGAXKLMUIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.128,"smiles":"[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016214548","spectrum_index":2954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL926206","exact_mass":356.116,"inchikey":"RHXRMOPPAISNSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.123,"smiles":"Cc1c(C(=O)N=C(N)N)cc2CCCCC(COS(=O)(=O)O)c2n1","spectrum_id":"CCMSLIB00016214549","spectrum_index":2955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gyki-52466","exact_mass":293.117,"inchikey":"LFBZZHVSGAHQPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.125,"smiles":"CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3","spectrum_id":"CCMSLIB00016214550","spectrum_index":2956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5312779","exact_mass":403.166,"inchikey":"FBFAUZJZQKXEGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.174,"smiles":"CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1(C)CN","spectrum_id":"CCMSLIB00016214551","spectrum_index":2957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IPODATE","exact_mass":597.812,"inchikey":"YQNFBOJPTAXAKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.82,"smiles":"CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I","spectrum_id":"CCMSLIB00016214552","spectrum_index":2958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-488043","exact_mass":422.159,"inchikey":"DBPMWRYLTBNCCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.167,"smiles":"COc1c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c(OC)cn1","spectrum_id":"CCMSLIB00016214553","spectrum_index":2959},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-196085","exact_mass":492.153,"inchikey":"XWLVOJZVWRCRMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.143,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016214555","spectrum_index":2960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-196085","exact_mass":492.153,"inchikey":"XWLVOJZVWRCRMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.161,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016214556","spectrum_index":2961},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD7545","exact_mass":478.057,"inchikey":"DTDZLJHKVNTQGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.047,"smiles":"CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016214557","spectrum_index":2962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD7545","exact_mass":478.058,"inchikey":"DTDZLJHKVNTQGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.065,"smiles":"CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016214558","spectrum_index":2963},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-51204","exact_mass":399.139,"inchikey":"VQOQDABVGWLROX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.129,"smiles":"CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016214559","spectrum_index":2964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-51204","exact_mass":399.139,"inchikey":"VQOQDABVGWLROX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.147,"smiles":"CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016214560","spectrum_index":2965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atopaxar","exact_mass":527.279,"inchikey":"QWKAUGRRIXBIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.287,"smiles":"CCOc1c(OCC)c(F)c2C(=N)N(CC(=O)c3cc(C(C)(C)C)c(OC)c(N4CCOCC4)c3)Cc2c1","spectrum_id":"CCMSLIB00016214561","spectrum_index":2966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DARODIPINE","exact_mass":371.149,"inchikey":"QERUYFVNIOLCHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.157,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12","spectrum_id":"CCMSLIB00016214562","spectrum_index":2967},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DARODIPINE","exact_mass":371.149,"inchikey":"QERUYFVNIOLCHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.139,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12","spectrum_id":"CCMSLIB00016214563","spectrum_index":2968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SR-58042","exact_mass":383.221,"inchikey":"HJZUEASXFDHGDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.229,"smiles":"CC1CCCN(Cc2cc(OCCCNC(=O)c3c[n+]([O-])ccc3)ccc2)C1","spectrum_id":"CCMSLIB00016214565","spectrum_index":2969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dmp-811","exact_mass":416.196,"inchikey":"OFYWYKMCRWMPPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.204,"smiles":"CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214566","spectrum_index":2970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"136722-45-7","exact_mass":299.189,"inchikey":"BCOZTAXOTDBLEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.197,"smiles":"CN(C)CC#CCCC(=O)C(O)(c1ccccc1)C1CCC1","spectrum_id":"CCMSLIB00016214567","spectrum_index":2971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"I3NE36R0XJ","exact_mass":354.127,"inchikey":"JUBNVWGVNWIXMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.135,"smiles":"CN(C(=O)c1cc(Cl)c(Cl)cc1)C1CCCCC1N1CCCC1","spectrum_id":"CCMSLIB00016214568","spectrum_index":2972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulforidazine","exact_mass":402.144,"inchikey":"FLGCRGJDQJIJAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.152,"smiles":"CN1CCCCC1CCN1c2ccccc2Sc2c1cc(S(C)(=O)=O)cc2","spectrum_id":"CCMSLIB00016214569","spectrum_index":2973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160291","exact_mass":337.159,"inchikey":"PNDQKXNDZMRPAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.167,"smiles":"Fc1cc2c(cc1)c(N1CCN(CC3Cc4ccccc43)CC1)no2","spectrum_id":"CCMSLIB00016214570","spectrum_index":2974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE5-IN-42","exact_mass":453.25,"inchikey":"IQZQWPRZFLHJFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.257,"smiles":"CCOCCn1nc(CC)c2c1c(Nc1nccc(C)c1)nc(N1CCC(C(=O)O)CC1)n2","spectrum_id":"CCMSLIB00016214571","spectrum_index":2975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talsupram","exact_mass":311.171,"inchikey":"FKHYYOUFMJBLAF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.179,"smiles":"CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016214572","spectrum_index":2976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENCYCLANE","exact_mass":289.241,"inchikey":"FYJJXENSONZJRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.248,"smiles":"CN(C)CCCOC1(Cc2ccccc2)CCCCCC1","spectrum_id":"CCMSLIB00016214573","spectrum_index":2977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cerm 11956","exact_mass":410.257,"inchikey":"ZOLZLONOVWCZEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.265,"smiles":"CCC(C)OCC(CN(Cc1ccccc1)c1cc2c(cc1)OCO2)N1CCCC1","spectrum_id":"CCMSLIB00016214574","spectrum_index":2978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idoxifene","exact_mass":523.137,"inchikey":"JJKOTMDDZAJTGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.145,"smiles":"CCC(=C(c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016214575","spectrum_index":2979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1120125","exact_mass":366.185,"inchikey":"VCIBGDSRPUOBOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.193,"smiles":"CN1Cc2c(ccc(-c3nnc(N)cc3)c2)C(c2cc3ccccc3cc2)C1","spectrum_id":"CCMSLIB00016214576","spectrum_index":2980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-317180","exact_mass":463.254,"inchikey":"KJXOYJXMFGXDRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.262,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO","spectrum_id":"CCMSLIB00016214577","spectrum_index":2981},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-317180","exact_mass":463.254,"inchikey":"KJXOYJXMFGXDRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.218,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO","spectrum_id":"CCMSLIB00016214578","spectrum_index":2982},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-317180","exact_mass":463.254,"inchikey":"KJXOYJXMFGXDRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.244,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO","spectrum_id":"CCMSLIB00016214579","spectrum_index":2983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxapram","exact_mass":378.231,"inchikey":"XFDJYSQDBULQSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.238,"smiles":"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016214580","spectrum_index":2984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MCHr1 antagonist 2","exact_mass":424.144,"inchikey":"HHCYCBKPWYJVEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.152,"smiles":"O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1","spectrum_id":"CCMSLIB00016214581","spectrum_index":2985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"memogain","exact_mass":391.179,"inchikey":"JKVNJTYHRABHIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.187,"smiles":"COc1c2OC3CC(OC(=O)c4ccccc4)C=CC34CCN(C)Cc(c24)cc1","spectrum_id":"CCMSLIB00016214582","spectrum_index":2986},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"memogain","exact_mass":391.179,"inchikey":"JKVNJTYHRABHIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.143,"smiles":"COc1c2OC3CC(OC(=O)c4ccccc4)C=CC34CCN(C)Cc(c24)cc1","spectrum_id":"CCMSLIB00016214583","spectrum_index":2987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluprednisolone","exact_mass":378.184,"inchikey":"MYYIMZRZXIQBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.192,"smiles":"CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016214584","spectrum_index":2988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7376048","exact_mass":436.19,"inchikey":"DNGCOPYVPFRMSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.198,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)O)cc2","spectrum_id":"CCMSLIB00016214585","spectrum_index":2989},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK51656","exact_mass":465.167,"inchikey":"FAKQIHAUXYAVJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.157,"smiles":"CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl","spectrum_id":"CCMSLIB00016214586","spectrum_index":2990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK51656","exact_mass":465.167,"inchikey":"FAKQIHAUXYAVJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.175,"smiles":"CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl","spectrum_id":"CCMSLIB00016214587","spectrum_index":2991},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1179636","exact_mass":391.168,"inchikey":"OOZDUCWFFHOFDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.158,"smiles":"CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1","spectrum_id":"CCMSLIB00016214588","spectrum_index":2992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1179636","exact_mass":391.168,"inchikey":"OOZDUCWFFHOFDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.176,"smiles":"CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1","spectrum_id":"CCMSLIB00016214589","spectrum_index":2993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SQ-31765 free base","exact_mass":464.192,"inchikey":"GZJHZWDNNABIOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.2,"smiles":"COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016214590","spectrum_index":2994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8576056","exact_mass":364.071,"inchikey":"YXNXPCYFPFDZDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.078,"smiles":"CC(=O)NN1CC(C)(C)C(=O)c2c1cc(S(=O)(=O)C(F)(F)F)cc2","spectrum_id":"CCMSLIB00016214592","spectrum_index":2995},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDC801","exact_mass":408.169,"inchikey":"DDYUBCCTNHWSQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.159,"smiles":"COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016214593","spectrum_index":2996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDC801","exact_mass":408.169,"inchikey":"DDYUBCCTNHWSQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.177,"smiles":"COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016214595","spectrum_index":2997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Web-2347","exact_mass":481.17,"inchikey":"SCSIRWUYQVAIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.177,"smiles":"CCCN(CCC)C(=O)C1Cc2c(C1)c1c(s2)-n2c(C)nnc2CN=C1c1ccccc1Cl","spectrum_id":"CCMSLIB00016214597","spectrum_index":2998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1807642","exact_mass":396.097,"inchikey":"YSOMBHFITHOMPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.105,"smiles":"Cc1c2c(Cn3c(SCCCC(=O)O)nc4ccccc43)csc2ccc1","spectrum_id":"CCMSLIB00016214598","spectrum_index":2999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vidofludimus","exact_mass":355.122,"inchikey":"XPRDUGXOWVXZLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.13,"smiles":"COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1","spectrum_id":"CCMSLIB00016214599","spectrum_index":3000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"halcinonide","exact_mass":454.193,"inchikey":"MUQNGPZZQDCDFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.2,"smiles":"CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1","spectrum_id":"CCMSLIB00016214600","spectrum_index":3001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":322.117,"inchikey":"MYNMGQGXYYHMEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.125,"smiles":"CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016214601","spectrum_index":3002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL416411","exact_mass":405.129,"inchikey":"OHLMRBMVXRKABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.137,"smiles":"CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016214602","spectrum_index":3003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FGLL","exact_mass":570.146,"inchikey":"ZVYXQMCQMAIJNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.154,"smiles":"CCOC(=O)c1ccccc1Cc1cc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)cc1","spectrum_id":"CCMSLIB00016214603","spectrum_index":3004},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FGLL","exact_mass":570.146,"inchikey":"ZVYXQMCQMAIJNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":593.136,"smiles":"CCOC(=O)c1ccccc1Cc1cc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)cc1","spectrum_id":"CCMSLIB00016214604","spectrum_index":3005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SR-58042","exact_mass":383.221,"inchikey":"HJZUEASXFDHGDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.229,"smiles":"CC1CCCN(Cc2cc(OCCCNC(=O)c3c[n+]([O-])ccc3)ccc2)C1","spectrum_id":"CCMSLIB00016214605","spectrum_index":3006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"136722-45-7","exact_mass":299.189,"inchikey":"BCOZTAXOTDBLEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.196,"smiles":"CN(C)CC#CCCC(=O)C(O)(c1ccccc1)C1CCC1","spectrum_id":"CCMSLIB00016214606","spectrum_index":3007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"I3NE36R0XJ","exact_mass":354.127,"inchikey":"JUBNVWGVNWIXMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.134,"smiles":"CN(C(=O)c1cc(Cl)c(Cl)cc1)C1CCCCC1N1CCCC1","spectrum_id":"CCMSLIB00016214607","spectrum_index":3008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160291","exact_mass":337.159,"inchikey":"PNDQKXNDZMRPAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.167,"smiles":"Fc1cc2c(cc1)c(N1CCN(CC3Cc4ccccc43)CC1)no2","spectrum_id":"CCMSLIB00016214608","spectrum_index":3009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1179636","exact_mass":391.168,"inchikey":"OOZDUCWFFHOFDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.176,"smiles":"CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1","spectrum_id":"CCMSLIB00016214609","spectrum_index":3010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE5-IN-42","exact_mass":453.249,"inchikey":"IQZQWPRZFLHJFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.257,"smiles":"CCOCCn1nc(CC)c2c1c(Nc1nccc(C)c1)nc(N1CCC(C(=O)O)CC1)n2","spectrum_id":"CCMSLIB00016214610","spectrum_index":3011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SQ-31765 free base","exact_mass":464.192,"inchikey":"GZJHZWDNNABIOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.2,"smiles":"COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016214611","spectrum_index":3012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talsupram","exact_mass":311.171,"inchikey":"FKHYYOUFMJBLAF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.179,"smiles":"CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016214612","spectrum_index":3013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENCYCLANE","exact_mass":289.241,"inchikey":"FYJJXENSONZJRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.248,"smiles":"CN(C)CCCOC1(Cc2ccccc2)CCCCCC1","spectrum_id":"CCMSLIB00016214613","spectrum_index":3014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8576056","exact_mass":364.07,"inchikey":"YXNXPCYFPFDZDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.078,"smiles":"CC(=O)NN1CC(C)(C)C(=O)c2c1cc(S(=O)(=O)C(F)(F)F)cc2","spectrum_id":"CCMSLIB00016214614","spectrum_index":3015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Web-2347","exact_mass":481.17,"inchikey":"SCSIRWUYQVAIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.178,"smiles":"CCCN(CCC)C(=O)C1Cc2c(C1)c1c(s2)-n2c(C)nnc2CN=C1c1ccccc1Cl","spectrum_id":"CCMSLIB00016214615","spectrum_index":3016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idoxifene","exact_mass":523.138,"inchikey":"JJKOTMDDZAJTGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.145,"smiles":"CCC(=C(c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016214616","spectrum_index":3017},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-317180","exact_mass":463.255,"inchikey":"KJXOYJXMFGXDRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.245,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO","spectrum_id":"CCMSLIB00016214617","spectrum_index":3018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-317180","exact_mass":463.255,"inchikey":"KJXOYJXMFGXDRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.263,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO","spectrum_id":"CCMSLIB00016214618","spectrum_index":3019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxapram","exact_mass":378.23,"inchikey":"XFDJYSQDBULQSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.238,"smiles":"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016214619","spectrum_index":3020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MCHr1 antagonist 2","exact_mass":424.143,"inchikey":"HHCYCBKPWYJVEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.151,"smiles":"O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1","spectrum_id":"CCMSLIB00016214620","spectrum_index":3021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dmp-811","exact_mass":416.196,"inchikey":"OFYWYKMCRWMPPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.204,"smiles":"CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214621","spectrum_index":3022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"memogain","exact_mass":391.179,"inchikey":"JKVNJTYHRABHIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.186,"smiles":"COc1c2OC3CC(OC(=O)c4ccccc4)C=CC34CCN(C)Cc(c24)cc1","spectrum_id":"CCMSLIB00016214622","spectrum_index":3023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7376048","exact_mass":436.19,"inchikey":"DNGCOPYVPFRMSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.198,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)O)cc2","spectrum_id":"CCMSLIB00016214623","spectrum_index":3024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluprednisolone","exact_mass":378.184,"inchikey":"MYYIMZRZXIQBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.192,"smiles":"CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016214624","spectrum_index":3025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulforidazine","exact_mass":402.143,"inchikey":"FLGCRGJDQJIJAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.151,"smiles":"CN1CCCCC1CCN1c2ccccc2Sc2c1cc(S(C)(=O)=O)cc2","spectrum_id":"CCMSLIB00016214625","spectrum_index":3026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK51656","exact_mass":465.166,"inchikey":"FAKQIHAUXYAVJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.174,"smiles":"CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl","spectrum_id":"CCMSLIB00016214626","spectrum_index":3027},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK51656","exact_mass":465.166,"inchikey":"FAKQIHAUXYAVJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.156,"smiles":"CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl","spectrum_id":"CCMSLIB00016214627","spectrum_index":3028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1807642","exact_mass":396.097,"inchikey":"YSOMBHFITHOMPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.105,"smiles":"Cc1c2c(Cn3c(SCCCC(=O)O)nc4ccccc43)csc2ccc1","spectrum_id":"CCMSLIB00016214628","spectrum_index":3029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"halcinonide","exact_mass":454.192,"inchikey":"MUQNGPZZQDCDFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.2,"smiles":"CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1","spectrum_id":"CCMSLIB00016214629","spectrum_index":3030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":322.116,"inchikey":"MYNMGQGXYYHMEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.124,"smiles":"CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016214630","spectrum_index":3031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"simvastatin","exact_mass":418.269,"inchikey":"RYMZZMVNJRMUDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.276,"smiles":"CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21","spectrum_id":"CCMSLIB00016214631","spectrum_index":3032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL416411","exact_mass":405.13,"inchikey":"OHLMRBMVXRKABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.138,"smiles":"CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016214632","spectrum_index":3033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SR-58042","exact_mass":383.221,"inchikey":"HJZUEASXFDHGDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.229,"smiles":"CC1CCCN(Cc2cc(OCCCNC(=O)c3c[n+]([O-])ccc3)ccc2)C1","spectrum_id":"CCMSLIB00016214633","spectrum_index":3034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"136722-45-7","exact_mass":299.189,"inchikey":"BCOZTAXOTDBLEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.197,"smiles":"CN(C)CC#CCCC(=O)C(O)(c1ccccc1)C1CCC1","spectrum_id":"CCMSLIB00016214634","spectrum_index":3035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diphenhydramine","exact_mass":255.162,"inchikey":"ZZVUWRFHKOJYTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.17,"smiles":"CN(C)CCOC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016214635","spectrum_index":3036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulforidazine","exact_mass":402.143,"inchikey":"FLGCRGJDQJIJAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.151,"smiles":"CN1CCCCC1CCN1c2ccccc2Sc2c1cc(S(C)(=O)=O)cc2","spectrum_id":"CCMSLIB00016214636","spectrum_index":3037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160291","exact_mass":337.159,"inchikey":"PNDQKXNDZMRPAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.167,"smiles":"Fc1cc2c(cc1)c(N1CCN(CC3Cc4ccccc43)CC1)no2","spectrum_id":"CCMSLIB00016214637","spectrum_index":3038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SQ-31765 free base","exact_mass":464.192,"inchikey":"GZJHZWDNNABIOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.2,"smiles":"COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016214638","spectrum_index":3039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talsupram","exact_mass":311.171,"inchikey":"FKHYYOUFMJBLAF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.178,"smiles":"CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016214639","spectrum_index":3040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENCYCLANE","exact_mass":289.24,"inchikey":"FYJJXENSONZJRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.248,"smiles":"CN(C)CCCOC1(Cc2ccccc2)CCCCCC1","spectrum_id":"CCMSLIB00016214640","spectrum_index":3041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Web-2347","exact_mass":481.17,"inchikey":"SCSIRWUYQVAIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.178,"smiles":"CCCN(CCC)C(=O)C1Cc2c(C1)c1c(s2)-n2c(C)nnc2CN=C1c1ccccc1Cl","spectrum_id":"CCMSLIB00016214641","spectrum_index":3042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL416411","exact_mass":405.13,"inchikey":"OHLMRBMVXRKABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.138,"smiles":"CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016214642","spectrum_index":3043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FGLL","exact_mass":570.145,"inchikey":"ZVYXQMCQMAIJNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.153,"smiles":"CCOC(=O)c1ccccc1Cc1cc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)cc1","spectrum_id":"CCMSLIB00016214643","spectrum_index":3044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1120125","exact_mass":366.185,"inchikey":"VCIBGDSRPUOBOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.193,"smiles":"CN1Cc2c(ccc(-c3nnc(N)cc3)c2)C(c2cc3ccccc3cc2)C1","spectrum_id":"CCMSLIB00016214644","spectrum_index":3045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-317180","exact_mass":463.254,"inchikey":"KJXOYJXMFGXDRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.262,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO","spectrum_id":"CCMSLIB00016214646","spectrum_index":3046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxapram","exact_mass":378.231,"inchikey":"XFDJYSQDBULQSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.239,"smiles":"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016214647","spectrum_index":3047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MCHr1 antagonist 2","exact_mass":424.143,"inchikey":"HHCYCBKPWYJVEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.151,"smiles":"O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1","spectrum_id":"CCMSLIB00016214648","spectrum_index":3048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dmp-811","exact_mass":416.196,"inchikey":"OFYWYKMCRWMPPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.204,"smiles":"CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016214649","spectrum_index":3049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"memogain","exact_mass":391.178,"inchikey":"JKVNJTYHRABHIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.186,"smiles":"COc1c2OC3CC(OC(=O)c4ccccc4)C=CC34CCN(C)Cc(c24)cc1","spectrum_id":"CCMSLIB00016214650","spectrum_index":3050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluprednisolone","exact_mass":378.184,"inchikey":"MYYIMZRZXIQBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.192,"smiles":"CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016214651","spectrum_index":3051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7376048","exact_mass":436.189,"inchikey":"DNGCOPYVPFRMSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.197,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)O)cc2","spectrum_id":"CCMSLIB00016214652","spectrum_index":3052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK51656","exact_mass":465.166,"inchikey":"FAKQIHAUXYAVJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.174,"smiles":"CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl","spectrum_id":"CCMSLIB00016214653","spectrum_index":3053},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK51656","exact_mass":465.166,"inchikey":"FAKQIHAUXYAVJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.156,"smiles":"CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl","spectrum_id":"CCMSLIB00016214654","spectrum_index":3054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1179636","exact_mass":391.167,"inchikey":"OOZDUCWFFHOFDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.175,"smiles":"CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1","spectrum_id":"CCMSLIB00016214655","spectrum_index":3055},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1179636","exact_mass":391.167,"inchikey":"OOZDUCWFFHOFDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.157,"smiles":"CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1","spectrum_id":"CCMSLIB00016214656","spectrum_index":3056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE5-IN-42","exact_mass":453.249,"inchikey":"IQZQWPRZFLHJFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.257,"smiles":"CCOCCn1nc(CC)c2c1c(Nc1nccc(C)c1)nc(N1CCC(C(=O)O)CC1)n2","spectrum_id":"CCMSLIB00016214657","spectrum_index":3057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8576056","exact_mass":364.07,"inchikey":"YXNXPCYFPFDZDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.078,"smiles":"CC(=O)NN1CC(C)(C)C(=O)c2c1cc(S(=O)(=O)C(F)(F)F)cc2","spectrum_id":"CCMSLIB00016214659","spectrum_index":3058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDC801","exact_mass":408.167,"inchikey":"DDYUBCCTNHWSQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.175,"smiles":"COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016214660","spectrum_index":3059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1807642","exact_mass":396.097,"inchikey":"YSOMBHFITHOMPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.104,"smiles":"Cc1c2c(Cn3c(SCCCC(=O)O)nc4ccccc43)csc2ccc1","spectrum_id":"CCMSLIB00016214661","spectrum_index":3060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"halcinonide","exact_mass":454.192,"inchikey":"MUQNGPZZQDCDFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.2,"smiles":"CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1","spectrum_id":"CCMSLIB00016214662","spectrum_index":3061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":322.117,"inchikey":"MYNMGQGXYYHMEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.124,"smiles":"CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016214663","spectrum_index":3062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"simvastatin","exact_mass":418.268,"inchikey":"RYMZZMVNJRMUDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.276,"smiles":"CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21","spectrum_id":"CCMSLIB00016214664","spectrum_index":3063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KUL 7211 racemate","exact_mass":345.158,"inchikey":"KKXPBQQLKHBRDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.165,"smiles":"CC(NCCc1ccc(OCC(=O)O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016214665","spectrum_index":3064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8989364","exact_mass":307.18,"inchikey":"AIBHLZVVPXCTKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.188,"smiles":"CN1CC(Cn2cncn2)CC2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016214666","spectrum_index":3065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiptor","exact_mass":321.267,"inchikey":"MDEJTPWQNNMAQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.274,"smiles":"C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C","spectrum_id":"CCMSLIB00016214667","spectrum_index":3066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxazidione","exact_mass":321.137,"inchikey":"YYRYCTNXXHOENE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.144,"smiles":"O=C1c2ccccc2C(=O)C1(CN1CCOCC1)c1ccccc1","spectrum_id":"CCMSLIB00016214668","spectrum_index":3067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11616564","exact_mass":328.079,"inchikey":"NSPDFNKTKFZSHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.086,"smiles":"CCOC(=O)c1cc(CN(CC)CC)c(N)c(Br)c1","spectrum_id":"CCMSLIB00016214669","spectrum_index":3068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neraminol","exact_mass":354.206,"inchikey":"QKSHPHAGYABOBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.214,"smiles":"Cc1c(NCCNCC(O)COc2c3cn[nH]c3ccc2)c(C)ccc1","spectrum_id":"CCMSLIB00016214670","spectrum_index":3069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eletriptan","exact_mass":382.172,"inchikey":"PWVXXGRKLHYWKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.18,"smiles":"CN1CCCC1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2","spectrum_id":"CCMSLIB00016214671","spectrum_index":3070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfabrom","exact_mass":355.994,"inchikey":"KWXCNODTHBHSIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.002,"smiles":"Cc1c(Br)c(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1","spectrum_id":"CCMSLIB00016214672","spectrum_index":3071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fluacizine","exact_mass":394.133,"inchikey":"VHEOUJNDDFHPGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.141,"smiles":"CCN(CC)CCC(=O)N1c2ccccc2Sc2c1cc(C(F)(F)F)cc2","spectrum_id":"CCMSLIB00016214673","spectrum_index":3072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[3-(diethylamino)-2,2-dimethylpropyl] 5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate","exact_mass":397.187,"inchikey":"YPMWMLWNPZVQGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.194,"smiles":"CCN(CC)CC(C)(C)COC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1","spectrum_id":"CCMSLIB00016214674","spectrum_index":3073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Faranoxi","exact_mass":291.043,"inchikey":"QSHNQORUBZSFFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.051,"smiles":"O=C(O)Cc1ccc([N+]([O-])(CCCl)CCCl)cc1","spectrum_id":"CCMSLIB00016214675","spectrum_index":3074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"folic acid","exact_mass":441.14,"inchikey":"OVBPIULPVIDEAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.148,"smiles":"Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1","spectrum_id":"CCMSLIB00016214676","spectrum_index":3075},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"folic acid","exact_mass":441.14,"inchikey":"OVBPIULPVIDEAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.13,"smiles":"Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1","spectrum_id":"CCMSLIB00016214677","spectrum_index":3076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-Deazaaminopterin","exact_mass":439.16,"inchikey":"LGFLRHWJJKLPCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.168,"smiles":"Nc1nc2ncc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(N)n1","spectrum_id":"CCMSLIB00016214679","spectrum_index":3077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmenoxime","exact_mass":511.051,"inchikey":"HJJDBAOLQAWBMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.059,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016214680","spectrum_index":3078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1197958-12-5","exact_mass":528.217,"inchikey":"OVDSPTSBIQCAIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.225,"smiles":"COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1","spectrum_id":"CCMSLIB00016214681","spectrum_index":3079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5856881","exact_mass":326.2,"inchikey":"UHSRTNOSWQFEHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"COc1ccccc1C1CCN(Cc2cn(C(C)C)c(=O)cc2)C1","spectrum_id":"CCMSLIB00016214682","spectrum_index":3080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRISNATOL","exact_mass":345.173,"inchikey":"SBRXTSOCZITGQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.181,"smiles":"CC(CO)(CO)NCc1c2ccccc2c2ccc3ccccc3c2c1","spectrum_id":"CCMSLIB00016214683","spectrum_index":3081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropodifene","exact_mass":407.21,"inchikey":"WYYRXLABEPJODI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.218,"smiles":"CC(=O)Oc1ccc(CC(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214684","spectrum_index":3082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHA-690509","exact_mass":331.135,"inchikey":"NFSKEXQRNDSSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.143,"smiles":"CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1","spectrum_id":"CCMSLIB00016214686","spectrum_index":3083},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHA-690509","exact_mass":331.135,"inchikey":"NFSKEXQRNDSSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.125,"smiles":"CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1","spectrum_id":"CCMSLIB00016214687","spectrum_index":3084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"449811-92-1","exact_mass":388.135,"inchikey":"KKKRKRMVJRHDMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.143,"smiles":"Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21","spectrum_id":"CCMSLIB00016214688","spectrum_index":3085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"376594-67-1","exact_mass":396.132,"inchikey":"ACOXQYLJOQAHST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.14,"smiles":"CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1","spectrum_id":"CCMSLIB00016214689","spectrum_index":3086},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6542423","exact_mass":499.013,"inchikey":"GARQTRGDYMHQJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.047,"smiles":"O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2","spectrum_id":"CCMSLIB00016214690","spectrum_index":3087},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6542423","exact_mass":499.013,"inchikey":"GARQTRGDYMHQJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.002,"smiles":"O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2","spectrum_id":"CCMSLIB00016214691","spectrum_index":3088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone D","exact_mass":491.271,"inchikey":"XOZIUKBZLSUILX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.279,"smiles":"CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1","spectrum_id":"CCMSLIB00016214692","spectrum_index":3089},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone D","exact_mass":491.27,"inchikey":"XOZIUKBZLSUILX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.26,"smiles":"CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1","spectrum_id":"CCMSLIB00016214693","spectrum_index":3090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-715","exact_mass":399.14,"inchikey":"HEKAIDKUDLCBRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.147,"smiles":"CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1","spectrum_id":"CCMSLIB00016214694","spectrum_index":3091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-Deazaaminopterin","exact_mass":439.161,"inchikey":"LGFLRHWJJKLPCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.168,"smiles":"Nc1nc2ncc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(N)n1","spectrum_id":"CCMSLIB00016214695","spectrum_index":3092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KUL 7211 racemate","exact_mass":345.157,"inchikey":"KKXPBQQLKHBRDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.165,"smiles":"CC(NCCc1ccc(OCC(=O)O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016214696","spectrum_index":3093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxazidione","exact_mass":321.137,"inchikey":"YYRYCTNXXHOENE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.144,"smiles":"O=C1c2ccccc2C(=O)C1(CN1CCOCC1)c1ccccc1","spectrum_id":"CCMSLIB00016214697","spectrum_index":3094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11616564","exact_mass":328.079,"inchikey":"NSPDFNKTKFZSHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.087,"smiles":"CCOC(=O)c1cc(CN(CC)CC)c(N)c(Br)c1","spectrum_id":"CCMSLIB00016214698","spectrum_index":3095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neraminol","exact_mass":354.206,"inchikey":"QKSHPHAGYABOBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.214,"smiles":"Cc1c(NCCNCC(O)COc2c3cn[nH]c3ccc2)c(C)ccc1","spectrum_id":"CCMSLIB00016214699","spectrum_index":3096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eletriptan","exact_mass":382.172,"inchikey":"PWVXXGRKLHYWKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.18,"smiles":"CN1CCCC1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2","spectrum_id":"CCMSLIB00016214700","spectrum_index":3097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfabrom","exact_mass":355.994,"inchikey":"KWXCNODTHBHSIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.002,"smiles":"Cc1c(Br)c(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1","spectrum_id":"CCMSLIB00016214701","spectrum_index":3098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fluacizine","exact_mass":394.133,"inchikey":"VHEOUJNDDFHPGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.141,"smiles":"CCN(CC)CCC(=O)N1c2ccccc2Sc2c1cc(C(F)(F)F)cc2","spectrum_id":"CCMSLIB00016214702","spectrum_index":3099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Incyclinide","exact_mass":371.1,"inchikey":"NBRQRXRBIHVLGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.108,"smiles":"NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)CC3CC2CC1=O","spectrum_id":"CCMSLIB00016214703","spectrum_index":3100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[3-(diethylamino)-2,2-dimethylpropyl] 5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate","exact_mass":397.186,"inchikey":"YPMWMLWNPZVQGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.194,"smiles":"CCN(CC)CC(C)(C)COC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1","spectrum_id":"CCMSLIB00016214704","spectrum_index":3101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-715","exact_mass":399.141,"inchikey":"HEKAIDKUDLCBRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.149,"smiles":"CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1","spectrum_id":"CCMSLIB00016214705","spectrum_index":3102},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"folic acid","exact_mass":441.139,"inchikey":"OVBPIULPVIDEAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.129,"smiles":"Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1","spectrum_id":"CCMSLIB00016214706","spectrum_index":3103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"folic acid","exact_mass":441.139,"inchikey":"OVBPIULPVIDEAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.147,"smiles":"Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1","spectrum_id":"CCMSLIB00016214707","spectrum_index":3104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmenoxime","exact_mass":511.051,"inchikey":"HJJDBAOLQAWBMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.059,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016214708","spectrum_index":3105},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmenoxime","exact_mass":511.051,"inchikey":"HJJDBAOLQAWBMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.041,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016214709","spectrum_index":3106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1197958-12-5","exact_mass":528.217,"inchikey":"OVDSPTSBIQCAIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.225,"smiles":"COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1","spectrum_id":"CCMSLIB00016214710","spectrum_index":3107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiptor","exact_mass":321.267,"inchikey":"MDEJTPWQNNMAQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.275,"smiles":"C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C","spectrum_id":"CCMSLIB00016214711","spectrum_index":3108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5856881","exact_mass":326.199,"inchikey":"UHSRTNOSWQFEHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"COc1ccccc1C1CCN(Cc2cn(C(C)C)c(=O)cc2)C1","spectrum_id":"CCMSLIB00016214712","spectrum_index":3109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropodifene","exact_mass":407.21,"inchikey":"WYYRXLABEPJODI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.218,"smiles":"CC(=O)Oc1ccc(CC(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214713","spectrum_index":3110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHA-690509","exact_mass":331.136,"inchikey":"NFSKEXQRNDSSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.144,"smiles":"CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1","spectrum_id":"CCMSLIB00016214715","spectrum_index":3111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"449811-92-1","exact_mass":388.135,"inchikey":"KKKRKRMVJRHDMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.143,"smiles":"Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21","spectrum_id":"CCMSLIB00016214716","spectrum_index":3112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"376594-67-1","exact_mass":396.132,"inchikey":"ACOXQYLJOQAHST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.14,"smiles":"CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1","spectrum_id":"CCMSLIB00016214717","spectrum_index":3113},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6542423","exact_mass":499.013,"inchikey":"GARQTRGDYMHQJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.047,"smiles":"O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2","spectrum_id":"CCMSLIB00016214718","spectrum_index":3114},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6542423","exact_mass":499.013,"inchikey":"GARQTRGDYMHQJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.002,"smiles":"O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2","spectrum_id":"CCMSLIB00016214719","spectrum_index":3115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone D","exact_mass":491.27,"inchikey":"XOZIUKBZLSUILX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.278,"smiles":"CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1","spectrum_id":"CCMSLIB00016214720","spectrum_index":3116},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone D","exact_mass":491.271,"inchikey":"XOZIUKBZLSUILX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.261,"smiles":"CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1","spectrum_id":"CCMSLIB00016214721","spectrum_index":3117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-Deazaaminopterin","exact_mass":439.16,"inchikey":"LGFLRHWJJKLPCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.167,"smiles":"Nc1nc2ncc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(N)n1","spectrum_id":"CCMSLIB00016214722","spectrum_index":3118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KUL 7211 racemate","exact_mass":345.157,"inchikey":"KKXPBQQLKHBRDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.165,"smiles":"CC(NCCc1ccc(OCC(=O)O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016214723","spectrum_index":3119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxazidione","exact_mass":321.137,"inchikey":"YYRYCTNXXHOENE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.144,"smiles":"O=C1c2ccccc2C(=O)C1(CN1CCOCC1)c1ccccc1","spectrum_id":"CCMSLIB00016214724","spectrum_index":3120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neraminol","exact_mass":354.205,"inchikey":"QKSHPHAGYABOBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.213,"smiles":"Cc1c(NCCNCC(O)COc2c3cn[nH]c3ccc2)c(C)ccc1","spectrum_id":"CCMSLIB00016214725","spectrum_index":3121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eletriptan","exact_mass":382.171,"inchikey":"PWVXXGRKLHYWKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.179,"smiles":"CN1CCCC1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2","spectrum_id":"CCMSLIB00016214726","spectrum_index":3122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfabrom","exact_mass":355.994,"inchikey":"KWXCNODTHBHSIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.001,"smiles":"Cc1c(Br)c(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1","spectrum_id":"CCMSLIB00016214727","spectrum_index":3123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fluacizine","exact_mass":394.133,"inchikey":"VHEOUJNDDFHPGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.14,"smiles":"CCN(CC)CCC(=O)N1c2ccccc2Sc2c1cc(C(F)(F)F)cc2","spectrum_id":"CCMSLIB00016214728","spectrum_index":3124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Incyclinide","exact_mass":371.1,"inchikey":"NBRQRXRBIHVLGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.108,"smiles":"NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)CC3CC2CC1=O","spectrum_id":"CCMSLIB00016214729","spectrum_index":3125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Faranoxi","exact_mass":291.043,"inchikey":"QSHNQORUBZSFFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.051,"smiles":"O=C(O)Cc1ccc([N+]([O-])(CCCl)CCCl)cc1","spectrum_id":"CCMSLIB00016214730","spectrum_index":3126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-715","exact_mass":399.14,"inchikey":"HEKAIDKUDLCBRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.147,"smiles":"CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1","spectrum_id":"CCMSLIB00016214731","spectrum_index":3127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"folic acid","exact_mass":441.139,"inchikey":"OVBPIULPVIDEAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.147,"smiles":"Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1","spectrum_id":"CCMSLIB00016214732","spectrum_index":3128},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmenoxime","exact_mass":511.049,"inchikey":"HJJDBAOLQAWBMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.039,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016214733","spectrum_index":3129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmenoxime","exact_mass":511.049,"inchikey":"HJJDBAOLQAWBMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.057,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016214734","spectrum_index":3130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1197958-12-5","exact_mass":528.215,"inchikey":"OVDSPTSBIQCAIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.223,"smiles":"COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1","spectrum_id":"CCMSLIB00016214735","spectrum_index":3131},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiptor","exact_mass":321.267,"inchikey":"MDEJTPWQNNMAQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.265,"smiles":"C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C","spectrum_id":"CCMSLIB00016214736","spectrum_index":3132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiptor","exact_mass":321.267,"inchikey":"MDEJTPWQNNMAQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.275,"smiles":"C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C","spectrum_id":"CCMSLIB00016214737","spectrum_index":3133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5856881","exact_mass":326.199,"inchikey":"UHSRTNOSWQFEHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"COc1ccccc1C1CCN(Cc2cn(C(C)C)c(=O)cc2)C1","spectrum_id":"CCMSLIB00016214738","spectrum_index":3134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropodifene","exact_mass":407.21,"inchikey":"WYYRXLABEPJODI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.217,"smiles":"CC(=O)Oc1ccc(CC(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214739","spectrum_index":3135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHA-690509","exact_mass":331.135,"inchikey":"NFSKEXQRNDSSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.143,"smiles":"CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1","spectrum_id":"CCMSLIB00016214740","spectrum_index":3136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"449811-92-1","exact_mass":388.135,"inchikey":"KKKRKRMVJRHDMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.142,"smiles":"Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21","spectrum_id":"CCMSLIB00016214741","spectrum_index":3137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethinylestradiol-3-sulfate","exact_mass":376.142,"inchikey":"WLGIWVFFGMPRLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.149,"smiles":"C#CC1(O)CCC2C3CCc4c(ccc(OS(=O)(=O)O)c4)C3CCC21C","spectrum_id":"CCMSLIB00016214742","spectrum_index":3138},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"376594-67-1","exact_mass":396.131,"inchikey":"ACOXQYLJOQAHST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.121,"smiles":"CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1","spectrum_id":"CCMSLIB00016214743","spectrum_index":3139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"376594-67-1","exact_mass":396.132,"inchikey":"ACOXQYLJOQAHST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.139,"smiles":"CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1","spectrum_id":"CCMSLIB00016214744","spectrum_index":3140},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone D","exact_mass":491.27,"inchikey":"XOZIUKBZLSUILX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.26,"smiles":"CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1","spectrum_id":"CCMSLIB00016214745","spectrum_index":3141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone D","exact_mass":491.27,"inchikey":"XOZIUKBZLSUILX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.277,"smiles":"CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1","spectrum_id":"CCMSLIB00016214746","spectrum_index":3142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandutinib","exact_mass":562.326,"inchikey":"UXXQOJXBIDBUAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.334,"smiles":"COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1","spectrum_id":"CCMSLIB00016214747","spectrum_index":3143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"879409-35-5","exact_mass":379.19,"inchikey":"UEFWDVMEDFCHGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.198,"smiles":"CC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccccc23)CC1)C(=O)O","spectrum_id":"CCMSLIB00016214748","spectrum_index":3144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"azlocillin","exact_mass":461.137,"inchikey":"JTWOMNBEOCYFNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.145,"smiles":"CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016214749","spectrum_index":3145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethoxanate","exact_mass":358.135,"inchikey":"OOVJCSPCMCAXEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.143,"smiles":"CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016214750","spectrum_index":3146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cloxypendyl","exact_mass":404.144,"inchikey":"VBTNUSHFBRTASB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.152,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2ncc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016214751","spectrum_index":3147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picumast","exact_mass":440.187,"inchikey":"USCSJAIWXWYTEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.194,"smiles":"Cc1c(C)c2c(cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2)oc1=O","spectrum_id":"CCMSLIB00016214752","spectrum_index":3148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repaglinide","exact_mass":452.268,"inchikey":"FAEKWTJYAYMJKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.276,"smiles":"CCOc1c(C(=O)O)ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)c1","spectrum_id":"CCMSLIB00016214753","spectrum_index":3149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etymemazine","exact_mass":326.182,"inchikey":"USKHCLAXJXCWMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.19,"smiles":"CCc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C","spectrum_id":"CCMSLIB00016214754","spectrum_index":3150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5S3JHR3VC1","exact_mass":378.267,"inchikey":"HKVWLCPNTJYNBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.275,"smiles":"CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1","spectrum_id":"CCMSLIB00016214755","spectrum_index":3151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GR100679","exact_mass":616.338,"inchikey":"IBHXDZADSPABSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.346,"smiles":"CC(NC(=O)CNC(=O)C1CCCCC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)C","spectrum_id":"CCMSLIB00016214756","spectrum_index":3152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL195121","exact_mass":492.259,"inchikey":"FSPQPTIESJXFGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.267,"smiles":"COc1cc(C(C)C)ccc(CN2CCCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O","spectrum_id":"CCMSLIB00016214757","spectrum_index":3153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83901-40-0","exact_mass":428.211,"inchikey":"KLYSDWDGUUKBSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.219,"smiles":"O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1","spectrum_id":"CCMSLIB00016214758","spectrum_index":3154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halofantrine","exact_mass":499.166,"inchikey":"FOHHNHSLJDZUGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.174,"smiles":"CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1","spectrum_id":"CCMSLIB00016214759","spectrum_index":3155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pibutidine","exact_mass":356.185,"inchikey":"XMDYZASWLGWIPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.193,"smiles":"Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O","spectrum_id":"CCMSLIB00016214760","spectrum_index":3156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rovatirelin","exact_mass":366.136,"inchikey":"WTXWDXWZGJGIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.144,"smiles":"CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C","spectrum_id":"CCMSLIB00016214761","spectrum_index":3157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isotorabine","exact_mass":384.074,"inchikey":"ZWELIJXAKMASLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.082,"smiles":"CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O","spectrum_id":"CCMSLIB00016214764","spectrum_index":3158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-15161","exact_mass":381.242,"inchikey":"FHFHNAQEPILWDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.25,"smiles":"CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214765","spectrum_index":3159},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-15161","exact_mass":381.242,"inchikey":"FHFHNAQEPILWDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.232,"smiles":"CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214766","spectrum_index":3160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol","exact_mass":400.138,"inchikey":"WFPIAZLQTJBIFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.145,"smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016214767","spectrum_index":3161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icomethasone","exact_mass":408.17,"inchikey":"NBMKJKDGKREAPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.178,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016214768","spectrum_index":3162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diflucortolone","exact_mass":394.196,"inchikey":"OGPWIDANBSLJPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.203,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO","spectrum_id":"CCMSLIB00016214769","spectrum_index":3163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid","exact_mass":350.144,"inchikey":"XWVBOPKUSVZZPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.151,"smiles":"O=C(O)C1CCC(c2nc(-c3cc(F)ccc3)c3ncccc3c2)CC1","spectrum_id":"CCMSLIB00016214770","spectrum_index":3164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3581701","exact_mass":418.085,"inchikey":"ACUSBTRHNPGPSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.092,"smiles":"COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O","spectrum_id":"CCMSLIB00016214771","spectrum_index":3165},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3581701","exact_mass":418.085,"inchikey":"ACUSBTRHNPGPSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.075,"smiles":"COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O","spectrum_id":"CCMSLIB00016214772","spectrum_index":3166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1165910-22-4","exact_mass":338.086,"inchikey":"OPSIVAKKLQRWKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.094,"smiles":"N#Cc1c(C(F)(F)F)cc(N2CCCC2C(O)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016214773","spectrum_index":3167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandutinib","exact_mass":562.327,"inchikey":"UXXQOJXBIDBUAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.335,"smiles":"COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1","spectrum_id":"CCMSLIB00016214774","spectrum_index":3168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-15161","exact_mass":381.242,"inchikey":"FHFHNAQEPILWDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.249,"smiles":"CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214775","spectrum_index":3169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"azlocillin","exact_mass":461.138,"inchikey":"JTWOMNBEOCYFNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.146,"smiles":"CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016214776","spectrum_index":3170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethoxanate","exact_mass":358.135,"inchikey":"OOVJCSPCMCAXEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.143,"smiles":"CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016214777","spectrum_index":3171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picumast","exact_mass":440.187,"inchikey":"USCSJAIWXWYTEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.194,"smiles":"Cc1c(C)c2c(cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2)oc1=O","spectrum_id":"CCMSLIB00016214778","spectrum_index":3172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repaglinide","exact_mass":452.268,"inchikey":"FAEKWTJYAYMJKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.276,"smiles":"CCOc1c(C(=O)O)ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)c1","spectrum_id":"CCMSLIB00016214779","spectrum_index":3173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etymemazine","exact_mass":326.182,"inchikey":"USKHCLAXJXCWMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.19,"smiles":"CCc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C","spectrum_id":"CCMSLIB00016214780","spectrum_index":3174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5S3JHR3VC1","exact_mass":378.267,"inchikey":"HKVWLCPNTJYNBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.275,"smiles":"CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1","spectrum_id":"CCMSLIB00016214781","spectrum_index":3175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GR100679","exact_mass":616.337,"inchikey":"IBHXDZADSPABSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.345,"smiles":"CC(NC(=O)CNC(=O)C1CCCCC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)C","spectrum_id":"CCMSLIB00016214782","spectrum_index":3176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL195121","exact_mass":492.258,"inchikey":"FSPQPTIESJXFGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.266,"smiles":"COc1cc(C(C)C)ccc(CN2CCCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O","spectrum_id":"CCMSLIB00016214783","spectrum_index":3177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83901-40-0","exact_mass":428.21,"inchikey":"KLYSDWDGUUKBSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.218,"smiles":"O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1","spectrum_id":"CCMSLIB00016214784","spectrum_index":3178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pibutidine","exact_mass":356.185,"inchikey":"XMDYZASWLGWIPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.193,"smiles":"Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O","spectrum_id":"CCMSLIB00016214785","spectrum_index":3179},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rovatirelin","exact_mass":366.136,"inchikey":"WTXWDXWZGJGIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.125,"smiles":"CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C","spectrum_id":"CCMSLIB00016214786","spectrum_index":3180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rovatirelin","exact_mass":366.136,"inchikey":"WTXWDXWZGJGIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.144,"smiles":"CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C","spectrum_id":"CCMSLIB00016214787","spectrum_index":3181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isotorabine","exact_mass":384.074,"inchikey":"ZWELIJXAKMASLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.081,"smiles":"CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O","spectrum_id":"CCMSLIB00016214789","spectrum_index":3182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"879409-35-5","exact_mass":379.19,"inchikey":"UEFWDVMEDFCHGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.198,"smiles":"CC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccccc23)CC1)C(=O)O","spectrum_id":"CCMSLIB00016214790","spectrum_index":3183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cloxypendyl","exact_mass":404.144,"inchikey":"VBTNUSHFBRTASB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.152,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2ncc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016214791","spectrum_index":3184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol","exact_mass":400.138,"inchikey":"WFPIAZLQTJBIFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.146,"smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016214792","spectrum_index":3185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icomethasone","exact_mass":408.171,"inchikey":"NBMKJKDGKREAPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.178,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016214793","spectrum_index":3186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diflucortolone","exact_mass":394.195,"inchikey":"OGPWIDANBSLJPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.203,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO","spectrum_id":"CCMSLIB00016214794","spectrum_index":3187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid","exact_mass":350.143,"inchikey":"XWVBOPKUSVZZPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.151,"smiles":"O=C(O)C1CCC(c2nc(-c3cc(F)ccc3)c3ncccc3c2)CC1","spectrum_id":"CCMSLIB00016214795","spectrum_index":3188},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3581701","exact_mass":418.084,"inchikey":"ACUSBTRHNPGPSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.074,"smiles":"COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O","spectrum_id":"CCMSLIB00016214796","spectrum_index":3189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3581701","exact_mass":418.084,"inchikey":"ACUSBTRHNPGPSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.092,"smiles":"COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O","spectrum_id":"CCMSLIB00016214797","spectrum_index":3190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1165910-22-4","exact_mass":338.086,"inchikey":"OPSIVAKKLQRWKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.093,"smiles":"N#Cc1c(C(F)(F)F)cc(N2CCCC2C(O)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016214798","spectrum_index":3191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandutinib","exact_mass":562.328,"inchikey":"UXXQOJXBIDBUAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.336,"smiles":"COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1","spectrum_id":"CCMSLIB00016214799","spectrum_index":3192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-15161","exact_mass":381.242,"inchikey":"FHFHNAQEPILWDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.25,"smiles":"CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016214800","spectrum_index":3193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethoxanate","exact_mass":358.135,"inchikey":"OOVJCSPCMCAXEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.143,"smiles":"CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016214801","spectrum_index":3194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cloxypendyl","exact_mass":404.144,"inchikey":"VBTNUSHFBRTASB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.152,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2ncc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016214802","spectrum_index":3195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bafetinib","exact_mass":576.258,"inchikey":"ZGBAJMQHJDFTQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.266,"smiles":"Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCC(N(C)C)C3)cc2)cc1","spectrum_id":"CCMSLIB00016214803","spectrum_index":3196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picumast","exact_mass":440.187,"inchikey":"USCSJAIWXWYTEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.195,"smiles":"Cc1c(C)c2c(cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2)oc1=O","spectrum_id":"CCMSLIB00016214804","spectrum_index":3197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repaglinide","exact_mass":452.268,"inchikey":"FAEKWTJYAYMJKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.276,"smiles":"CCOc1c(C(=O)O)ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)c1","spectrum_id":"CCMSLIB00016214805","spectrum_index":3198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etymemazine","exact_mass":326.182,"inchikey":"USKHCLAXJXCWMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.19,"smiles":"CCc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C","spectrum_id":"CCMSLIB00016214806","spectrum_index":3199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5S3JHR3VC1","exact_mass":378.267,"inchikey":"HKVWLCPNTJYNBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.275,"smiles":"CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1","spectrum_id":"CCMSLIB00016214807","spectrum_index":3200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL195121","exact_mass":492.259,"inchikey":"FSPQPTIESJXFGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.267,"smiles":"COc1cc(C(C)C)ccc(CN2CCCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O","spectrum_id":"CCMSLIB00016214808","spectrum_index":3201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83901-40-0","exact_mass":428.211,"inchikey":"KLYSDWDGUUKBSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.219,"smiles":"O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1","spectrum_id":"CCMSLIB00016214809","spectrum_index":3202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prinomide","exact_mass":267.1,"inchikey":"KBQUAIAGRLAZGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.108,"smiles":"Cn1cccc1C(=O)C(C#N)C(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016214810","spectrum_index":3203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pibutidine","exact_mass":356.185,"inchikey":"XMDYZASWLGWIPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.193,"smiles":"Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O","spectrum_id":"CCMSLIB00016214811","spectrum_index":3204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rovatirelin","exact_mass":366.137,"inchikey":"WTXWDXWZGJGIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.144,"smiles":"CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C","spectrum_id":"CCMSLIB00016214812","spectrum_index":3205},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rovatirelin","exact_mass":366.137,"inchikey":"WTXWDXWZGJGIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.126,"smiles":"CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C","spectrum_id":"CCMSLIB00016214813","spectrum_index":3206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isotorabine","exact_mass":384.074,"inchikey":"ZWELIJXAKMASLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.082,"smiles":"CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O","spectrum_id":"CCMSLIB00016214814","spectrum_index":3207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"879409-35-5","exact_mass":379.19,"inchikey":"UEFWDVMEDFCHGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.198,"smiles":"CC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccccc23)CC1)C(=O)O","spectrum_id":"CCMSLIB00016214815","spectrum_index":3208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol","exact_mass":400.138,"inchikey":"WFPIAZLQTJBIFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.146,"smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016214816","spectrum_index":3209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icomethasone","exact_mass":408.171,"inchikey":"NBMKJKDGKREAPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.179,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016214817","spectrum_index":3210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diflucortolone","exact_mass":394.195,"inchikey":"OGPWIDANBSLJPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.203,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO","spectrum_id":"CCMSLIB00016214818","spectrum_index":3211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid","exact_mass":350.144,"inchikey":"XWVBOPKUSVZZPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.152,"smiles":"O=C(O)C1CCC(c2nc(-c3cc(F)ccc3)c3ncccc3c2)CC1","spectrum_id":"CCMSLIB00016214819","spectrum_index":3212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3581701","exact_mass":418.084,"inchikey":"ACUSBTRHNPGPSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.092,"smiles":"COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O","spectrum_id":"CCMSLIB00016214820","spectrum_index":3213},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3581701","exact_mass":418.085,"inchikey":"ACUSBTRHNPGPSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.074,"smiles":"COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O","spectrum_id":"CCMSLIB00016214821","spectrum_index":3214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1165910-22-4","exact_mass":338.085,"inchikey":"OPSIVAKKLQRWKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.093,"smiles":"N#Cc1c(C(F)(F)F)cc(N2CCCC2C(O)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016214822","spectrum_index":3215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Promegestone","exact_mass":326.225,"inchikey":"QFFCYTLOTYIJMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.233,"smiles":"CCC(=O)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C","spectrum_id":"CCMSLIB00016214823","spectrum_index":3216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piroxicam","exact_mass":331.063,"inchikey":"QYSPLQLAKJAUJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.071,"smiles":"CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O","spectrum_id":"CCMSLIB00016214824","spectrum_index":3217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163452","exact_mass":469.177,"inchikey":"ZMHQMVCRHNNQRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.185,"smiles":"COC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016214825","spectrum_index":3218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prenyl-IN-1","exact_mass":497.162,"inchikey":"JAUARQFUHQYXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.169,"smiles":"N#Cc1c(Oc2ccccc2)cc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1","spectrum_id":"CCMSLIB00016214826","spectrum_index":3219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xanoxic acid","exact_mass":298.084,"inchikey":"NYKPKXPWOWUPJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.092,"smiles":"CC(C)Oc1cc2c(cc1)oc1c(cc(C(=O)O)cc1)c2=O","spectrum_id":"CCMSLIB00016214827","spectrum_index":3220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelonemdaz","exact_mass":383.039,"inchikey":"HABROHXUHNHQMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.047,"smiles":"O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1","spectrum_id":"CCMSLIB00016214828","spectrum_index":3221},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IMISOPASEM","exact_mass":357.289,"inchikey":"MTQZSJFDXWEENV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.279,"smiles":"c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2","spectrum_id":"CCMSLIB00016214829","spectrum_index":3222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IMISOPASEM","exact_mass":357.289,"inchikey":"MTQZSJFDXWEENV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.297,"smiles":"c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2","spectrum_id":"CCMSLIB00016214830","spectrum_index":3223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZOLAZEPAM","exact_mass":286.123,"inchikey":"GDSCFOSHSOWNDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.131,"smiles":"Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C","spectrum_id":"CCMSLIB00016214831","spectrum_index":3224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"16139-47-2","exact_mass":468.069,"inchikey":"QFLQVUAJKXUXOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.077,"smiles":"O=C(O)c1cc(=O)c2c(cc(OCC(O)COc3cc4c(cc3)c(=O)cc(C(=O)O)o4)cc2)o1","spectrum_id":"CCMSLIB00016214832","spectrum_index":3225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Epi-6-epi Doxycycline","exact_mass":444.154,"inchikey":"SGKRLCUYIXIAHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.161,"smiles":"CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2","spectrum_id":"CCMSLIB00016214833","spectrum_index":3226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.269,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.276,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016214834","spectrum_index":3227},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.269,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.258,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016214835","spectrum_index":3228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apovincamine","exact_mass":336.184,"inchikey":"OZDNDGXASTWERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.192,"smiles":"CCC12C=C(C(=O)OC)n3c4c(CCN(CCC1)C42)c1ccccc13","spectrum_id":"CCMSLIB00016214836","spectrum_index":3229},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.212,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.202,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016214837","spectrum_index":3230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.212,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.22,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016214838","spectrum_index":3231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taurohyodeoxycholic acid","exact_mass":499.297,"inchikey":"HMXPOCDLAFAFNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.305,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016214840","spectrum_index":3232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GPD-1116","exact_mass":352.133,"inchikey":"NOZMPLJNURLIAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.14,"smiles":"O=c1c2c(Cc3ccccc3)[nH]nc2c2c(nccc2)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214841","spectrum_index":3233},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GPD-1116","exact_mass":352.133,"inchikey":"NOZMPLJNURLIAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.096,"smiles":"O=c1c2c(Cc3ccccc3)[nH]nc2c2c(nccc2)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214842","spectrum_index":3234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bms 182874","exact_mass":345.115,"inchikey":"MJRGSRRZKSJHOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.123,"smiles":"Cc1noc(NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)c1C","spectrum_id":"CCMSLIB00016214843","spectrum_index":3235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1010975","exact_mass":370.043,"inchikey":"TUYZYSNXXSTKQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.051,"smiles":"CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1","spectrum_id":"CCMSLIB00016214844","spectrum_index":3236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8075","exact_mass":405.114,"inchikey":"JBWZKSTUPNBNIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.122,"smiles":"CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1","spectrum_id":"CCMSLIB00016214846","spectrum_index":3237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ataciguat","exact_mass":574.981,"inchikey":"PQHLRGARXNPFCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.989,"smiles":"O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(NS(=O)(=O)c2ccc(Cl)s2)ccc(Cl)c1","spectrum_id":"CCMSLIB00016214847","spectrum_index":3238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piroxicam","exact_mass":331.063,"inchikey":"QYSPLQLAKJAUJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.071,"smiles":"CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O","spectrum_id":"CCMSLIB00016214848","spectrum_index":3239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163452","exact_mass":469.177,"inchikey":"ZMHQMVCRHNNQRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.185,"smiles":"COC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016214849","spectrum_index":3240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prenyl-IN-1","exact_mass":497.162,"inchikey":"JAUARQFUHQYXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.17,"smiles":"N#Cc1c(Oc2ccccc2)cc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1","spectrum_id":"CCMSLIB00016214850","spectrum_index":3241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bms 182874","exact_mass":345.115,"inchikey":"MJRGSRRZKSJHOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.123,"smiles":"Cc1noc(NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)c1C","spectrum_id":"CCMSLIB00016214851","spectrum_index":3242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xanoxic acid","exact_mass":298.084,"inchikey":"NYKPKXPWOWUPJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.092,"smiles":"CC(C)Oc1cc2c(cc1)oc1c(cc(C(=O)O)cc1)c2=O","spectrum_id":"CCMSLIB00016214852","spectrum_index":3243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelonemdaz","exact_mass":383.039,"inchikey":"HABROHXUHNHQMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.047,"smiles":"O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1","spectrum_id":"CCMSLIB00016214853","spectrum_index":3244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IMISOPASEM","exact_mass":357.289,"inchikey":"MTQZSJFDXWEENV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.297,"smiles":"c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2","spectrum_id":"CCMSLIB00016214855","spectrum_index":3245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"16139-47-2","exact_mass":468.069,"inchikey":"QFLQVUAJKXUXOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.077,"smiles":"O=C(O)c1cc(=O)c2c(cc(OCC(O)COc3cc4c(cc3)c(=O)cc(C(=O)O)o4)cc2)o1","spectrum_id":"CCMSLIB00016214856","spectrum_index":3246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Epi-6-epi Doxycycline","exact_mass":444.153,"inchikey":"SGKRLCUYIXIAHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.161,"smiles":"CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2","spectrum_id":"CCMSLIB00016214857","spectrum_index":3247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.269,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.277,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016214859","spectrum_index":3248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apovincamine","exact_mass":336.185,"inchikey":"OZDNDGXASTWERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.192,"smiles":"CCC12C=C(C(=O)OC)n3c4c(CCN(CCC1)C42)c1ccccc13","spectrum_id":"CCMSLIB00016214860","spectrum_index":3249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.212,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.22,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016214861","spectrum_index":3250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taurohyodeoxycholic acid","exact_mass":499.296,"inchikey":"HMXPOCDLAFAFNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.304,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016214863","spectrum_index":3251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GPD-1116","exact_mass":352.133,"inchikey":"NOZMPLJNURLIAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.14,"smiles":"O=c1c2c(Cc3ccccc3)[nH]nc2c2c(nccc2)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214865","spectrum_index":3252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1010975","exact_mass":370.042,"inchikey":"TUYZYSNXXSTKQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.05,"smiles":"CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1","spectrum_id":"CCMSLIB00016214866","spectrum_index":3253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8075","exact_mass":405.114,"inchikey":"JBWZKSTUPNBNIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.122,"smiles":"CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1","spectrum_id":"CCMSLIB00016214867","spectrum_index":3254},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8075","exact_mass":405.114,"inchikey":"JBWZKSTUPNBNIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.104,"smiles":"CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1","spectrum_id":"CCMSLIB00016214868","spectrum_index":3255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ataciguat","exact_mass":574.981,"inchikey":"PQHLRGARXNPFCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.988,"smiles":"O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(NS(=O)(=O)c2ccc(Cl)s2)ccc(Cl)c1","spectrum_id":"CCMSLIB00016214869","spectrum_index":3256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163452","exact_mass":469.177,"inchikey":"ZMHQMVCRHNNQRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.184,"smiles":"COC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016214870","spectrum_index":3257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prenyl-IN-1","exact_mass":497.161,"inchikey":"JAUARQFUHQYXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.169,"smiles":"N#Cc1c(Oc2ccccc2)cc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1","spectrum_id":"CCMSLIB00016214871","spectrum_index":3258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GPD-1116","exact_mass":352.133,"inchikey":"NOZMPLJNURLIAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.141,"smiles":"O=c1c2c(Cc3ccccc3)[nH]nc2c2c(nccc2)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214872","spectrum_index":3259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IMISOPASEM","exact_mass":357.289,"inchikey":"MTQZSJFDXWEENV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.297,"smiles":"c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2","spectrum_id":"CCMSLIB00016214874","spectrum_index":3260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZOLAZEPAM","exact_mass":286.123,"inchikey":"GDSCFOSHSOWNDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.131,"smiles":"Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C","spectrum_id":"CCMSLIB00016214875","spectrum_index":3261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"16139-47-2","exact_mass":468.068,"inchikey":"QFLQVUAJKXUXOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.076,"smiles":"O=C(O)c1cc(=O)c2c(cc(OCC(O)COc3cc4c(cc3)c(=O)cc(C(=O)O)o4)cc2)o1","spectrum_id":"CCMSLIB00016214876","spectrum_index":3262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Epi-6-epi Doxycycline","exact_mass":444.153,"inchikey":"SGKRLCUYIXIAHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.161,"smiles":"CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2","spectrum_id":"CCMSLIB00016214877","spectrum_index":3263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.267,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.275,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016214878","spectrum_index":3264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apovincamine","exact_mass":336.184,"inchikey":"OZDNDGXASTWERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.192,"smiles":"CCC12C=C(C(=O)OC)n3c4c(CCN(CCC1)C42)c1ccccc13","spectrum_id":"CCMSLIB00016214879","spectrum_index":3265},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.212,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.202,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016214880","spectrum_index":3266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.212,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.22,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016214881","spectrum_index":3267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taurohyodeoxycholic acid","exact_mass":499.295,"inchikey":"HMXPOCDLAFAFNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.303,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016214882","spectrum_index":3268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxametacin","exact_mass":372.088,"inchikey":"AJRNYCDWNITGHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.096,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)NO","spectrum_id":"CCMSLIB00016214883","spectrum_index":3269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bms 182874","exact_mass":345.115,"inchikey":"MJRGSRRZKSJHOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.123,"smiles":"Cc1noc(NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)c1C","spectrum_id":"CCMSLIB00016214884","spectrum_index":3270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1010975","exact_mass":370.043,"inchikey":"TUYZYSNXXSTKQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.051,"smiles":"CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1","spectrum_id":"CCMSLIB00016214885","spectrum_index":3271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xanoxic acid","exact_mass":298.084,"inchikey":"NYKPKXPWOWUPJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.092,"smiles":"CC(C)Oc1cc2c(cc1)oc1c(cc(C(=O)O)cc1)c2=O","spectrum_id":"CCMSLIB00016214886","spectrum_index":3272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelonemdaz","exact_mass":383.039,"inchikey":"HABROHXUHNHQMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.047,"smiles":"O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1","spectrum_id":"CCMSLIB00016214887","spectrum_index":3273},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8075","exact_mass":405.115,"inchikey":"JBWZKSTUPNBNIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.104,"smiles":"CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1","spectrum_id":"CCMSLIB00016214888","spectrum_index":3274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8075","exact_mass":405.114,"inchikey":"JBWZKSTUPNBNIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.122,"smiles":"CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1","spectrum_id":"CCMSLIB00016214889","spectrum_index":3275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ataciguat","exact_mass":574.977,"inchikey":"PQHLRGARXNPFCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.985,"smiles":"O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(NS(=O)(=O)c2ccc(Cl)s2)ccc(Cl)c1","spectrum_id":"CCMSLIB00016214890","spectrum_index":3276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3697","exact_mass":447.137,"inchikey":"VSOUDUXMPUHJEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.145,"smiles":"COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1","spectrum_id":"CCMSLIB00016214891","spectrum_index":3277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sultamicillin","exact_mass":594.146,"inchikey":"OPYGFNJSCUDTBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":595.154,"smiles":"CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C","spectrum_id":"CCMSLIB00016214892","spectrum_index":3278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimetotiazine","exact_mass":391.139,"inchikey":"VWNWVCJGUMZDIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.147,"smiles":"CC(CN1c2ccccc2Sc2c1cc(S(=O)(=O)N(C)C)cc2)N(C)C","spectrum_id":"CCMSLIB00016214893","spectrum_index":3279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parogrelil","exact_mass":448.03,"inchikey":"YJMYSLFFZJUXOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.038,"smiles":"O=c1[nH]nc(OCCCc2ccc(Cl)cc2)c(NCc2cnccc2)c1Br","spectrum_id":"CCMSLIB00016214894","spectrum_index":3280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benazepril","exact_mass":424.201,"inchikey":"XPCFTKFZXHTYIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.208,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016214895","spectrum_index":3281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-423562","exact_mass":436.237,"inchikey":"NJBFJCJKWWIKRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.244,"smiles":"CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(C#N)ccc(CCC(=O)O)c1","spectrum_id":"CCMSLIB00016214896","spectrum_index":3282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Licofelone","exact_mass":379.134,"inchikey":"UAWXGRJVZSAUSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.142,"smiles":"CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1","spectrum_id":"CCMSLIB00016214897","spectrum_index":3283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FPMPDAP","exact_mass":320.08,"inchikey":"GFVHBMMZFJJYDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.088,"smiles":"Nc1nc(N)c2ncn(CC(CF)OCP(=O)(O)O)c2n1","spectrum_id":"CCMSLIB00016214898","spectrum_index":3284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orbofiban","exact_mass":361.175,"inchikey":"VJDOPFARMOLELX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.183,"smiles":"CCOC(=O)CCNC(=O)NC1CCN(c2ccc(C(=N)N)cc2)C1=O","spectrum_id":"CCMSLIB00016214899","spectrum_index":3285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tisocromide","exact_mass":414.183,"inchikey":"CXGGLKVQGDLNGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.19,"smiles":"COc1c(OC)cc2c(c1)CC(C(=O)NC(C)CC(C)(C)N(C)C)OS2(=O)=O","spectrum_id":"CCMSLIB00016214900","spectrum_index":3286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enecadin","exact_mass":357.222,"inchikey":"SZSHJTJCJOWMHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.23,"smiles":"Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1","spectrum_id":"CCMSLIB00016214901","spectrum_index":3287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bimiralisib","exact_mass":411.163,"inchikey":"ADGGYDAFIHSYFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.171,"smiles":"Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016214902","spectrum_index":3288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.215,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.223,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016214903","spectrum_index":3289},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.215,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.205,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016214904","spectrum_index":3290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"200484-11-3","exact_mass":371.152,"inchikey":"BOIPLTNGIAPDBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.159,"smiles":"N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1","spectrum_id":"CCMSLIB00016214905","spectrum_index":3291},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxacillin","exact_mass":401.104,"inchikey":"UWYHMGVUTGAWSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016214906","spectrum_index":3292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxacillin","exact_mass":401.104,"inchikey":"UWYHMGVUTGAWSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.112,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016214907","spectrum_index":3293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL301166","exact_mass":383.095,"inchikey":"OQXOSPSIJZPLHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.102,"smiles":"CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O","spectrum_id":"CCMSLIB00016214908","spectrum_index":3294},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indeglitazar","exact_mass":389.093,"inchikey":"YMPALHOKRBVHOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.083,"smiles":"COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1","spectrum_id":"CCMSLIB00016214909","spectrum_index":3295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indeglitazar","exact_mass":389.093,"inchikey":"YMPALHOKRBVHOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.101,"smiles":"COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1","spectrum_id":"CCMSLIB00016214910","spectrum_index":3296},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.219,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.209,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016214911","spectrum_index":3297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.219,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.227,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016214912","spectrum_index":3298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quilseconazole","exact_mass":513.103,"inchikey":"NCEHACHJIXJSPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.111,"smiles":"OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016214913","spectrum_index":3299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATZ-1993","exact_mass":484.211,"inchikey":"GEVQMCFWDDZLMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.219,"smiles":"CCOc1cccc(C(CC)n2nc(C(=O)O)c3c2-c2c(cc(OCc4cncnc4)cc2)CC3)c1","spectrum_id":"CCMSLIB00016214914","spectrum_index":3300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3697","exact_mass":447.137,"inchikey":"VSOUDUXMPUHJEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.145,"smiles":"COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1","spectrum_id":"CCMSLIB00016214915","spectrum_index":3301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parogrelil","exact_mass":448.03,"inchikey":"YJMYSLFFZJUXOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.038,"smiles":"O=c1[nH]nc(OCCCc2ccc(Cl)cc2)c(NCc2cnccc2)c1Br","spectrum_id":"CCMSLIB00016214916","spectrum_index":3302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimetotiazine","exact_mass":391.139,"inchikey":"VWNWVCJGUMZDIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.147,"smiles":"CC(CN1c2ccccc2Sc2c1cc(S(=O)(=O)N(C)C)cc2)N(C)C","spectrum_id":"CCMSLIB00016214917","spectrum_index":3303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benazepril","exact_mass":424.2,"inchikey":"XPCFTKFZXHTYIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.208,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016214918","spectrum_index":3304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-423562","exact_mass":436.236,"inchikey":"NJBFJCJKWWIKRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.244,"smiles":"CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(C#N)ccc(CCC(=O)O)c1","spectrum_id":"CCMSLIB00016214919","spectrum_index":3305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"200484-11-3","exact_mass":371.151,"inchikey":"BOIPLTNGIAPDBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.159,"smiles":"N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1","spectrum_id":"CCMSLIB00016214920","spectrum_index":3306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATZ-1993","exact_mass":484.211,"inchikey":"GEVQMCFWDDZLMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.219,"smiles":"CCOc1cccc(C(CC)n2nc(C(=O)O)c3c2-c2c(cc(OCc4cncnc4)cc2)CC3)c1","spectrum_id":"CCMSLIB00016214921","spectrum_index":3307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FPMPDAP","exact_mass":320.08,"inchikey":"GFVHBMMZFJJYDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.088,"smiles":"Nc1nc(N)c2ncn(CC(CF)OCP(=O)(O)O)c2n1","spectrum_id":"CCMSLIB00016214922","spectrum_index":3308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orbofiban","exact_mass":361.176,"inchikey":"VJDOPFARMOLELX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.183,"smiles":"CCOC(=O)CCNC(=O)NC1CCN(c2ccc(C(=N)N)cc2)C1=O","spectrum_id":"CCMSLIB00016214923","spectrum_index":3309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tisocromide","exact_mass":414.183,"inchikey":"CXGGLKVQGDLNGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.19,"smiles":"COc1c(OC)cc2c(c1)CC(C(=O)NC(C)CC(C)(C)N(C)C)OS2(=O)=O","spectrum_id":"CCMSLIB00016214924","spectrum_index":3310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enecadin","exact_mass":357.222,"inchikey":"SZSHJTJCJOWMHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.229,"smiles":"Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1","spectrum_id":"CCMSLIB00016214925","spectrum_index":3311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bimiralisib","exact_mass":411.163,"inchikey":"ADGGYDAFIHSYFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.171,"smiles":"Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016214926","spectrum_index":3312},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.216,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.205,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016214927","spectrum_index":3313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.216,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.223,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016214928","spectrum_index":3314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxacillin","exact_mass":401.104,"inchikey":"UWYHMGVUTGAWSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.112,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016214930","spectrum_index":3315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL301166","exact_mass":383.095,"inchikey":"OQXOSPSIJZPLHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.103,"smiles":"CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O","spectrum_id":"CCMSLIB00016214931","spectrum_index":3316},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL301166","exact_mass":383.095,"inchikey":"OQXOSPSIJZPLHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.085,"smiles":"CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O","spectrum_id":"CCMSLIB00016214932","spectrum_index":3317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indeglitazar","exact_mass":389.094,"inchikey":"YMPALHOKRBVHOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.101,"smiles":"COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1","spectrum_id":"CCMSLIB00016214933","spectrum_index":3318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OSU-03012","exact_mass":460.151,"inchikey":"YULUCECVQOCQFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.159,"smiles":"NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cc3c(cc2)c2ccccc2cc3)cc1","spectrum_id":"CCMSLIB00016214934","spectrum_index":3319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL61211","exact_mass":460.151,"inchikey":"BATSJXIVNKJCKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.159,"smiles":"COc1ccc(C2=C(C(=O)O)C(c3cc4c(cc3)OCO4)Oc3c2cc(OC(C)C)cc3)cc1","spectrum_id":"CCMSLIB00016214935","spectrum_index":3320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.219,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.226,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016214936","spectrum_index":3321},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.219,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.208,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016214937","spectrum_index":3322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quilseconazole","exact_mass":513.104,"inchikey":"NCEHACHJIXJSPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.111,"smiles":"OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016214938","spectrum_index":3323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Licofelone","exact_mass":379.134,"inchikey":"UAWXGRJVZSAUSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.141,"smiles":"CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1","spectrum_id":"CCMSLIB00016214939","spectrum_index":3324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FPMPDAP","exact_mass":320.08,"inchikey":"GFVHBMMZFJJYDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.088,"smiles":"Nc1nc(N)c2ncn(CC(CF)OCP(=O)(O)O)c2n1","spectrum_id":"CCMSLIB00016214940","spectrum_index":3325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3697","exact_mass":447.136,"inchikey":"VSOUDUXMPUHJEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.144,"smiles":"COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1","spectrum_id":"CCMSLIB00016214941","spectrum_index":3326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parogrelil","exact_mass":448.03,"inchikey":"YJMYSLFFZJUXOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.038,"smiles":"O=c1[nH]nc(OCCCc2ccc(Cl)cc2)c(NCc2cnccc2)c1Br","spectrum_id":"CCMSLIB00016214942","spectrum_index":3327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimetotiazine","exact_mass":391.139,"inchikey":"VWNWVCJGUMZDIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.147,"smiles":"CC(CN1c2ccccc2Sc2c1cc(S(=O)(=O)N(C)C)cc2)N(C)C","spectrum_id":"CCMSLIB00016214943","spectrum_index":3328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benazepril","exact_mass":424.2,"inchikey":"XPCFTKFZXHTYIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.208,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016214944","spectrum_index":3329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-423562","exact_mass":436.236,"inchikey":"NJBFJCJKWWIKRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.244,"smiles":"CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(C#N)ccc(CCC(=O)O)c1","spectrum_id":"CCMSLIB00016214945","spectrum_index":3330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"200484-11-3","exact_mass":371.151,"inchikey":"BOIPLTNGIAPDBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.159,"smiles":"N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1","spectrum_id":"CCMSLIB00016214946","spectrum_index":3331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATZ-1993","exact_mass":484.212,"inchikey":"GEVQMCFWDDZLMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.22,"smiles":"CCOc1cccc(C(CC)n2nc(C(=O)O)c3c2-c2c(cc(OCc4cncnc4)cc2)CC3)c1","spectrum_id":"CCMSLIB00016214947","spectrum_index":3332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orbofiban","exact_mass":361.175,"inchikey":"VJDOPFARMOLELX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.183,"smiles":"CCOC(=O)CCNC(=O)NC1CCN(c2ccc(C(=N)N)cc2)C1=O","spectrum_id":"CCMSLIB00016214948","spectrum_index":3333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tisocromide","exact_mass":414.182,"inchikey":"CXGGLKVQGDLNGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.19,"smiles":"COc1c(OC)cc2c(c1)CC(C(=O)NC(C)CC(C)(C)N(C)C)OS2(=O)=O","spectrum_id":"CCMSLIB00016214949","spectrum_index":3334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EF-5","exact_mass":302.044,"inchikey":"JGGDSDPOPRWSCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.051,"smiles":"O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F","spectrum_id":"CCMSLIB00016214950","spectrum_index":3335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enecadin","exact_mass":357.222,"inchikey":"SZSHJTJCJOWMHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.23,"smiles":"Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1","spectrum_id":"CCMSLIB00016214951","spectrum_index":3336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bimiralisib","exact_mass":411.163,"inchikey":"ADGGYDAFIHSYFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.171,"smiles":"Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016214952","spectrum_index":3337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.215,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.223,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016214953","spectrum_index":3338},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.215,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.205,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016214954","spectrum_index":3339},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxacillin","exact_mass":401.104,"inchikey":"UWYHMGVUTGAWSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016214955","spectrum_index":3340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxacillin","exact_mass":401.104,"inchikey":"UWYHMGVUTGAWSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.111,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016214956","spectrum_index":3341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL301166","exact_mass":383.094,"inchikey":"OQXOSPSIJZPLHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.102,"smiles":"CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O","spectrum_id":"CCMSLIB00016214957","spectrum_index":3342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indeglitazar","exact_mass":389.093,"inchikey":"YMPALHOKRBVHOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.101,"smiles":"COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1","spectrum_id":"CCMSLIB00016214958","spectrum_index":3343},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indeglitazar","exact_mass":389.093,"inchikey":"YMPALHOKRBVHOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.083,"smiles":"COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1","spectrum_id":"CCMSLIB00016214959","spectrum_index":3344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quilseconazole","exact_mass":513.105,"inchikey":"NCEHACHJIXJSPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.113,"smiles":"OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016214960","spectrum_index":3345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Licofelone","exact_mass":379.133,"inchikey":"UAWXGRJVZSAUSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.141,"smiles":"CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1","spectrum_id":"CCMSLIB00016214961","spectrum_index":3346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"minaprine","exact_mass":298.179,"inchikey":"LDMWSLGGVTVJPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.187,"smiles":"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1","spectrum_id":"CCMSLIB00016214962","spectrum_index":3347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimdazenil","exact_mass":372.11,"inchikey":"JCYLWUVDHLVGER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.118,"smiles":"CN(C)Cc1nc(-c2c3CN(C)C(=O)c4c(cccc4Cl)-n3cn2)no1","spectrum_id":"CCMSLIB00016214963","spectrum_index":3348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandamine","exact_mass":302.182,"inchikey":"BRPOADLGOFPKKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.19,"smiles":"CCn1c2c(CCSC2(C)CCN(C)C)c2ccccc21","spectrum_id":"CCMSLIB00016214964","spectrum_index":3349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-3008348","exact_mass":487.295,"inchikey":"ZMXBIIQMSGOIRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.303,"smiles":"Cc1nn(-c2cccc(C(CC(=O)O)CN3CCC(CCc4nc5c(cc4)CCCN5)C3)c2)c(C)c1","spectrum_id":"CCMSLIB00016214965","spectrum_index":3350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016214966","spectrum_index":3351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitroxazepine","exact_mass":341.138,"inchikey":"CGYWLLGTCBIGSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.146,"smiles":"CN(C)CCCN1C(=O)c2c(ccc([N+](=O)[O-])c2)Oc2ccccc21","spectrum_id":"CCMSLIB00016214967","spectrum_index":3352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idelalisib","exact_mass":415.156,"inchikey":"IFSDAJWBUCMOAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214968","spectrum_index":3353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenol, 4-((5R)-5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-1-cyclohexen-1-yl)-","exact_mass":345.209,"inchikey":"GHLIXCKZQCRDAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.217,"smiles":"Oc1ccc(C2=CCCC(CN3CC=C(c4ccccc4)CC3)C2)cc1","spectrum_id":"CCMSLIB00016214969","spectrum_index":3354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilmakalim","exact_mass":401.13,"inchikey":"LKAQWOWWTKFLNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.138,"smiles":"CC1(C)Oc2c(cc(S(=O)(=O)c3ccccc3)cc2)C(N2CCCC2=O)C1O","spectrum_id":"CCMSLIB00016214970","spectrum_index":3355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sodium Channel inhibitor 2","exact_mass":465.138,"inchikey":"MLHTWZWDLJAELM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.145,"smiles":"Clc1c(Cl)cc(Oc2cccc(-c3nc4ccccc4n3CCN3CCCCC3)c2)cc1","spectrum_id":"CCMSLIB00016214971","spectrum_index":3356},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"US10125097, Example 4","exact_mass":499.192,"inchikey":"RYGXYKCVBXEBDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.182,"smiles":"COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1","spectrum_id":"CCMSLIB00016214972","spectrum_index":3357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"US10125097, Example 4","exact_mass":499.192,"inchikey":"RYGXYKCVBXEBDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.2,"smiles":"COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1","spectrum_id":"CCMSLIB00016214973","spectrum_index":3358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15229296","exact_mass":598.179,"inchikey":"UFBCHGLHTZVHBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.187,"smiles":"CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1","spectrum_id":"CCMSLIB00016214974","spectrum_index":3359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"minaprine","exact_mass":298.18,"inchikey":"LDMWSLGGVTVJPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.188,"smiles":"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1","spectrum_id":"CCMSLIB00016214975","spectrum_index":3360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimdazenil","exact_mass":372.111,"inchikey":"JCYLWUVDHLVGER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.118,"smiles":"CN(C)Cc1nc(-c2c3CN(C)C(=O)c4c(cccc4Cl)-n3cn2)no1","spectrum_id":"CCMSLIB00016214976","spectrum_index":3361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-3008348","exact_mass":487.295,"inchikey":"ZMXBIIQMSGOIRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.303,"smiles":"Cc1nn(-c2cccc(C(CC(=O)O)CN3CCC(CCc4nc5c(cc4)CCCN5)C3)c2)c(C)c1","spectrum_id":"CCMSLIB00016214977","spectrum_index":3362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandamine","exact_mass":302.182,"inchikey":"BRPOADLGOFPKKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.19,"smiles":"CCn1c2c(CCSC2(C)CCN(C)C)c2ccccc21","spectrum_id":"CCMSLIB00016214978","spectrum_index":3363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.095,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016214979","spectrum_index":3364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitroxazepine","exact_mass":341.138,"inchikey":"CGYWLLGTCBIGSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.146,"smiles":"CN(C)CCCN1C(=O)c2c(ccc([N+](=O)[O-])c2)Oc2ccccc21","spectrum_id":"CCMSLIB00016214980","spectrum_index":3365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idelalisib","exact_mass":415.156,"inchikey":"IFSDAJWBUCMOAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214981","spectrum_index":3366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenol, 4-((5R)-5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-1-cyclohexen-1-yl)-","exact_mass":345.209,"inchikey":"GHLIXCKZQCRDAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.217,"smiles":"Oc1ccc(C2=CCCC(CN3CC=C(c4ccccc4)CC3)C2)cc1","spectrum_id":"CCMSLIB00016214982","spectrum_index":3367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sodium Channel inhibitor 2","exact_mass":465.138,"inchikey":"MLHTWZWDLJAELM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.146,"smiles":"Clc1c(Cl)cc(Oc2cccc(-c3nc4ccccc4n3CCN3CCCCC3)c2)cc1","spectrum_id":"CCMSLIB00016214983","spectrum_index":3368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"US10125097, Example 4","exact_mass":499.191,"inchikey":"RYGXYKCVBXEBDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.199,"smiles":"COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1","spectrum_id":"CCMSLIB00016214984","spectrum_index":3369},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"US10125097, Example 4","exact_mass":499.191,"inchikey":"RYGXYKCVBXEBDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.181,"smiles":"COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1","spectrum_id":"CCMSLIB00016214985","spectrum_index":3370},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15229296","exact_mass":598.179,"inchikey":"UFBCHGLHTZVHBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":621.169,"smiles":"CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1","spectrum_id":"CCMSLIB00016214986","spectrum_index":3371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15229296","exact_mass":598.179,"inchikey":"UFBCHGLHTZVHBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.187,"smiles":"CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1","spectrum_id":"CCMSLIB00016214987","spectrum_index":3372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"minaprine","exact_mass":298.179,"inchikey":"LDMWSLGGVTVJPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.187,"smiles":"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1","spectrum_id":"CCMSLIB00016214988","spectrum_index":3373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-3008348","exact_mass":487.295,"inchikey":"ZMXBIIQMSGOIRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.303,"smiles":"Cc1nn(-c2cccc(C(CC(=O)O)CN3CCC(CCc4nc5c(cc4)CCCN5)C3)c2)c(C)c1","spectrum_id":"CCMSLIB00016214989","spectrum_index":3374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandamine","exact_mass":302.182,"inchikey":"BRPOADLGOFPKKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.19,"smiles":"CCn1c2c(CCSC2(C)CCN(C)C)c2ccccc21","spectrum_id":"CCMSLIB00016214990","spectrum_index":3375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.086,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016214991","spectrum_index":3376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitroxazepine","exact_mass":341.138,"inchikey":"CGYWLLGTCBIGSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.145,"smiles":"CN(C)CCCN1C(=O)c2c(ccc([N+](=O)[O-])c2)Oc2ccccc21","spectrum_id":"CCMSLIB00016214992","spectrum_index":3377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idelalisib","exact_mass":415.156,"inchikey":"IFSDAJWBUCMOAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016214993","spectrum_index":3378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenol, 4-((5R)-5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-1-cyclohexen-1-yl)-","exact_mass":345.209,"inchikey":"GHLIXCKZQCRDAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.217,"smiles":"Oc1ccc(C2=CCCC(CN3CC=C(c4ccccc4)CC3)C2)cc1","spectrum_id":"CCMSLIB00016214994","spectrum_index":3379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sodium Channel inhibitor 2","exact_mass":465.138,"inchikey":"MLHTWZWDLJAELM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.145,"smiles":"Clc1c(Cl)cc(Oc2cccc(-c3nc4ccccc4n3CCN3CCCCC3)c2)cc1","spectrum_id":"CCMSLIB00016214995","spectrum_index":3380},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"US10125097, Example 4","exact_mass":499.193,"inchikey":"RYGXYKCVBXEBDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.182,"smiles":"COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1","spectrum_id":"CCMSLIB00016214996","spectrum_index":3381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"US10125097, Example 4","exact_mass":499.193,"inchikey":"RYGXYKCVBXEBDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.2,"smiles":"COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1","spectrum_id":"CCMSLIB00016214997","spectrum_index":3382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15229296","exact_mass":598.183,"inchikey":"UFBCHGLHTZVHBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.191,"smiles":"CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1","spectrum_id":"CCMSLIB00016214998","spectrum_index":3383},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15229296","exact_mass":598.183,"inchikey":"UFBCHGLHTZVHBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":621.173,"smiles":"CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1","spectrum_id":"CCMSLIB00016214999","spectrum_index":3384},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR145237","exact_mass":534.133,"inchikey":"GJRPAGNTTAPJCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.123,"smiles":"Cc1cc2c(cc1)oc(CN(Cc1ccccc1)C(=O)Nc1c(F)cc(F)cc1F)c2-c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215000","spectrum_index":3385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR145237","exact_mass":534.133,"inchikey":"GJRPAGNTTAPJCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.141,"smiles":"Cc1cc2c(cc1)oc(CN(Cc1ccccc1)C(=O)Nc1c(F)cc(F)cc1F)c2-c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215001","spectrum_index":3386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14203135","exact_mass":449.25,"inchikey":"WDXGFWJKUKJXAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.258,"smiles":"CN(C)c1c2ncn(CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O)c2ncn1","spectrum_id":"CCMSLIB00016215002","spectrum_index":3387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Blonanserin","exact_mass":367.242,"inchikey":"XVGOZDAJGBALKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.25,"smiles":"CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1","spectrum_id":"CCMSLIB00016215003","spectrum_index":3388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methopromazine","exact_mass":314.146,"inchikey":"BRABPYPSZVCCLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.154,"smiles":"COc1cc2c(cc1)Sc1ccccc1N2CCCN(C)C","spectrum_id":"CCMSLIB00016215004","spectrum_index":3389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL102825","exact_mass":389.127,"inchikey":"AIJJGHXRGHAKEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.134,"smiles":"COc1ccc(C2c3c(cccn3)C(c3cc4c(cc3)OCO4)C2C(=O)O)cc1","spectrum_id":"CCMSLIB00016215005","spectrum_index":3390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7794415","exact_mass":451.207,"inchikey":"WOBPETXURNZKDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.215,"smiles":"O=C(O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1","spectrum_id":"CCMSLIB00016215006","spectrum_index":3391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"85273-95-6","exact_mass":308.135,"inchikey":"HYOLQGVNMQNERE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.143,"smiles":"CN(C)CCSc1nc2ccccc2cc1-c1ccccc1","spectrum_id":"CCMSLIB00016215007","spectrum_index":3392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ 224-015","exact_mass":651.175,"inchikey":"VMKPCENEHPIWJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":652.182,"smiles":"CCOC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)COC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016215008","spectrum_index":3393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"134067-56-4","exact_mass":377.235,"inchikey":"ZYTQEOWFSVTRLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.243,"smiles":"CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)c3ccccc3)CCC12","spectrum_id":"CCMSLIB00016215009","spectrum_index":3394},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.035,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016215010","spectrum_index":3395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.053,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016215011","spectrum_index":3396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picumeterol","exact_mass":425.164,"inchikey":"NUBLQEKABJXICM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.172,"smiles":"Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl","spectrum_id":"CCMSLIB00016215013","spectrum_index":3397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1120125","exact_mass":366.184,"inchikey":"VCIBGDSRPUOBOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.192,"smiles":"CN1Cc2c(ccc(-c3nnc(N)cc3)c2)C(c2cc3ccccc3cc2)C1","spectrum_id":"CCMSLIB00016215014","spectrum_index":3398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"197077-52-4","exact_mass":418.035,"inchikey":"YDYJCQIIFXPRMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.043,"smiles":"COCc1nnc(-c2cnccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl","spectrum_id":"CCMSLIB00016215015","spectrum_index":3399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indacaterol","exact_mass":392.21,"inchikey":"QZZUEBNBZAPZLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1","spectrum_id":"CCMSLIB00016215016","spectrum_index":3400},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indacaterol","exact_mass":392.21,"inchikey":"QZZUEBNBZAPZLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.207,"smiles":"CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1","spectrum_id":"CCMSLIB00016215017","spectrum_index":3401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163610","exact_mass":413.175,"inchikey":"LNTKCGMOHLNVOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.183,"smiles":"NC(=O)N(O)Cc1cc(COC(c2cnccc2)c2cc3ccccc3cc2)ccc1","spectrum_id":"CCMSLIB00016215018","spectrum_index":3402},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acelarin","exact_mass":580.153,"inchikey":"NHTKGYOMICWFQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.143,"smiles":"CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016215019","spectrum_index":3403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acelarin","exact_mass":580.153,"inchikey":"NHTKGYOMICWFQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.161,"smiles":"CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016215020","spectrum_index":3404},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-100635","exact_mass":422.269,"inchikey":"SBPRIAGPYFYCRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.259,"smiles":"COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016215021","spectrum_index":3405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-100635","exact_mass":422.269,"inchikey":"SBPRIAGPYFYCRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.277,"smiles":"COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016215022","spectrum_index":3406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEQ506","exact_mass":432.264,"inchikey":"POERAARDVFVDLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.272,"smiles":"Cc1c(C)c(N2CCN(c3ncc(C(C)(C)O)nc3)C(C)C2)nnc1Cc1ccccc1","spectrum_id":"CCMSLIB00016215023","spectrum_index":3407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"200484-11-3","exact_mass":371.151,"inchikey":"BOIPLTNGIAPDBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.159,"smiles":"N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1","spectrum_id":"CCMSLIB00016215024","spectrum_index":3408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.114,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.122,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016215026","spectrum_index":3409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cpi-0610","exact_mass":365.093,"inchikey":"GCWIQUVXWZWCLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.101,"smiles":"Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O","spectrum_id":"CCMSLIB00016215027","spectrum_index":3410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2391315","exact_mass":519.133,"inchikey":"ZZQVVTQOTXKPIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.141,"smiles":"CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1","spectrum_id":"CCMSLIB00016215028","spectrum_index":3411},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2391315","exact_mass":519.132,"inchikey":"ZZQVVTQOTXKPIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.122,"smiles":"CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1","spectrum_id":"CCMSLIB00016215029","spectrum_index":3412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-986142","exact_mass":572.224,"inchikey":"ZRYMMWAJAFUANM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.232,"smiles":"Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O","spectrum_id":"CCMSLIB00016215030","spectrum_index":3413},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-986142","exact_mass":572.224,"inchikey":"ZRYMMWAJAFUANM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.221,"smiles":"Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O","spectrum_id":"CCMSLIB00016215031","spectrum_index":3414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cathepsin Inhibitor 2","exact_mass":421.159,"inchikey":"SPJXTKFUGDUWFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.167,"smiles":"CCCC(F)(F)CC(NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1","spectrum_id":"CCMSLIB00016215032","spectrum_index":3415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cronidipine","exact_mass":597.189,"inchikey":"CNIJVNPIIHWRRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.196,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016215033","spectrum_index":3416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14203135","exact_mass":449.25,"inchikey":"WDXGFWJKUKJXAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.257,"smiles":"CN(C)c1c2ncn(CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O)c2ncn1","spectrum_id":"CCMSLIB00016215034","spectrum_index":3417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Blonanserin","exact_mass":367.242,"inchikey":"XVGOZDAJGBALKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.25,"smiles":"CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1","spectrum_id":"CCMSLIB00016215035","spectrum_index":3418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163610","exact_mass":413.174,"inchikey":"LNTKCGMOHLNVOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.182,"smiles":"NC(=O)N(O)Cc1cc(COC(c2cnccc2)c2cc3ccccc3cc2)ccc1","spectrum_id":"CCMSLIB00016215036","spectrum_index":3419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-100635","exact_mass":422.269,"inchikey":"SBPRIAGPYFYCRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.277,"smiles":"COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016215037","spectrum_index":3420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7794415","exact_mass":451.207,"inchikey":"WOBPETXURNZKDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.215,"smiles":"O=C(O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1","spectrum_id":"CCMSLIB00016215038","spectrum_index":3421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ 224-015","exact_mass":651.175,"inchikey":"VMKPCENEHPIWJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":652.183,"smiles":"CCOC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)COC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016215039","spectrum_index":3422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"134067-56-4","exact_mass":377.235,"inchikey":"ZYTQEOWFSVTRLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.243,"smiles":"CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)c3ccccc3)CCC12","spectrum_id":"CCMSLIB00016215040","spectrum_index":3423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cronidipine","exact_mass":597.188,"inchikey":"CNIJVNPIIHWRRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.196,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016215041","spectrum_index":3424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.053,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016215042","spectrum_index":3425},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.035,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016215043","spectrum_index":3426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picumeterol","exact_mass":425.164,"inchikey":"NUBLQEKABJXICM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.172,"smiles":"Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl","spectrum_id":"CCMSLIB00016215044","spectrum_index":3427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1120125","exact_mass":366.185,"inchikey":"VCIBGDSRPUOBOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.192,"smiles":"CN1Cc2c(ccc(-c3nnc(N)cc3)c2)C(c2cc3ccccc3cc2)C1","spectrum_id":"CCMSLIB00016215046","spectrum_index":3428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"197077-52-4","exact_mass":418.035,"inchikey":"YDYJCQIIFXPRMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.043,"smiles":"COCc1nnc(-c2cnccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl","spectrum_id":"CCMSLIB00016215047","spectrum_index":3429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1218942-37-0","exact_mass":394.119,"inchikey":"RGYQPQARIQKJKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.127,"smiles":"CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1","spectrum_id":"CCMSLIB00016215048","spectrum_index":3430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indacaterol","exact_mass":392.211,"inchikey":"QZZUEBNBZAPZLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1","spectrum_id":"CCMSLIB00016215049","spectrum_index":3431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methopromazine","exact_mass":314.146,"inchikey":"BRABPYPSZVCCLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.154,"smiles":"COc1cc2c(cc1)Sc1ccccc1N2CCCN(C)C","spectrum_id":"CCMSLIB00016215050","spectrum_index":3432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acelarin","exact_mass":580.154,"inchikey":"NHTKGYOMICWFQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.161,"smiles":"CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016215051","spectrum_index":3433},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acelarin","exact_mass":580.154,"inchikey":"NHTKGYOMICWFQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.143,"smiles":"CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016215052","spectrum_index":3434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL102825","exact_mass":389.127,"inchikey":"AIJJGHXRGHAKEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.135,"smiles":"COc1ccc(C2c3c(cccn3)C(c3cc4c(cc3)OCO4)C2C(=O)O)cc1","spectrum_id":"CCMSLIB00016215053","spectrum_index":3435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEQ506","exact_mass":432.264,"inchikey":"POERAARDVFVDLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.271,"smiles":"Cc1c(C)c(N2CCN(c3ncc(C(C)(C)O)nc3)C(C)C2)nnc1Cc1ccccc1","spectrum_id":"CCMSLIB00016215054","spectrum_index":3436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"200484-11-3","exact_mass":371.151,"inchikey":"BOIPLTNGIAPDBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.159,"smiles":"N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1","spectrum_id":"CCMSLIB00016215055","spectrum_index":3437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"85273-95-6","exact_mass":308.134,"inchikey":"HYOLQGVNMQNERE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.142,"smiles":"CN(C)CCSc1nc2ccccc2cc1-c1ccccc1","spectrum_id":"CCMSLIB00016215056","spectrum_index":3438},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.114,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.104,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016215057","spectrum_index":3439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.114,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.122,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016215058","spectrum_index":3440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cpi-0610","exact_mass":365.093,"inchikey":"GCWIQUVXWZWCLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.101,"smiles":"Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O","spectrum_id":"CCMSLIB00016215059","spectrum_index":3441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2391315","exact_mass":519.133,"inchikey":"ZZQVVTQOTXKPIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.141,"smiles":"CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1","spectrum_id":"CCMSLIB00016215060","spectrum_index":3442},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2391315","exact_mass":519.133,"inchikey":"ZZQVVTQOTXKPIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.123,"smiles":"CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1","spectrum_id":"CCMSLIB00016215061","spectrum_index":3443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-986142","exact_mass":572.223,"inchikey":"ZRYMMWAJAFUANM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.231,"smiles":"Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O","spectrum_id":"CCMSLIB00016215062","spectrum_index":3444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cathepsin Inhibitor 2","exact_mass":421.159,"inchikey":"SPJXTKFUGDUWFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.167,"smiles":"CCCC(F)(F)CC(NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1","spectrum_id":"CCMSLIB00016215063","spectrum_index":3445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.053,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016215065","spectrum_index":3446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picumeterol","exact_mass":425.163,"inchikey":"NUBLQEKABJXICM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.171,"smiles":"Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl","spectrum_id":"CCMSLIB00016215066","spectrum_index":3447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Blonanserin","exact_mass":367.242,"inchikey":"XVGOZDAJGBALKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.25,"smiles":"CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1","spectrum_id":"CCMSLIB00016215067","spectrum_index":3448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163610","exact_mass":413.174,"inchikey":"LNTKCGMOHLNVOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.182,"smiles":"NC(=O)N(O)Cc1cc(COC(c2cnccc2)c2cc3ccccc3cc2)ccc1","spectrum_id":"CCMSLIB00016215068","spectrum_index":3449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-100635","exact_mass":422.269,"inchikey":"SBPRIAGPYFYCRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.277,"smiles":"COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016215069","spectrum_index":3450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7794415","exact_mass":451.206,"inchikey":"WOBPETXURNZKDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.214,"smiles":"O=C(O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1","spectrum_id":"CCMSLIB00016215070","spectrum_index":3451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"200484-11-3","exact_mass":371.151,"inchikey":"BOIPLTNGIAPDBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.159,"smiles":"N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1","spectrum_id":"CCMSLIB00016215071","spectrum_index":3452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-986142","exact_mass":572.219,"inchikey":"ZRYMMWAJAFUANM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.227,"smiles":"Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O","spectrum_id":"CCMSLIB00016215072","spectrum_index":3453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cronidipine","exact_mass":597.182,"inchikey":"CNIJVNPIIHWRRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.19,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016215073","spectrum_index":3454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14203135","exact_mass":449.25,"inchikey":"WDXGFWJKUKJXAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.257,"smiles":"CN(C)c1c2ncn(CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O)c2ncn1","spectrum_id":"CCMSLIB00016215074","spectrum_index":3455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"197077-52-4","exact_mass":418.034,"inchikey":"YDYJCQIIFXPRMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.042,"smiles":"COCc1nnc(-c2cnccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl","spectrum_id":"CCMSLIB00016215075","spectrum_index":3456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indacaterol","exact_mass":392.21,"inchikey":"QZZUEBNBZAPZLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1","spectrum_id":"CCMSLIB00016215076","spectrum_index":3457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bentiromide","exact_mass":404.137,"inchikey":"SPPTWHFVYKCNNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.145,"smiles":"O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016215078","spectrum_index":3458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methopromazine","exact_mass":314.145,"inchikey":"BRABPYPSZVCCLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.153,"smiles":"COc1cc2c(cc1)Sc1ccccc1N2CCCN(C)C","spectrum_id":"CCMSLIB00016215079","spectrum_index":3459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acelarin","exact_mass":580.15,"inchikey":"NHTKGYOMICWFQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.157,"smiles":"CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016215080","spectrum_index":3460},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acelarin","exact_mass":580.15,"inchikey":"NHTKGYOMICWFQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.139,"smiles":"CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016215081","spectrum_index":3461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL102825","exact_mass":389.127,"inchikey":"AIJJGHXRGHAKEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.135,"smiles":"COc1ccc(C2c3c(cccn3)C(c3cc4c(cc3)OCO4)C2C(=O)O)cc1","spectrum_id":"CCMSLIB00016215082","spectrum_index":3462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEQ506","exact_mass":432.264,"inchikey":"POERAARDVFVDLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.271,"smiles":"Cc1c(C)c(N2CCN(c3ncc(C(C)(C)O)nc3)C(C)C2)nnc1Cc1ccccc1","spectrum_id":"CCMSLIB00016215083","spectrum_index":3463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"85273-95-6","exact_mass":308.134,"inchikey":"HYOLQGVNMQNERE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.142,"smiles":"CN(C)CCSc1nc2ccccc2cc1-c1ccccc1","spectrum_id":"CCMSLIB00016215084","spectrum_index":3464},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.113,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.103,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016215085","spectrum_index":3465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.114,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.122,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016215086","spectrum_index":3466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cpi-0610","exact_mass":365.093,"inchikey":"GCWIQUVXWZWCLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.101,"smiles":"Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O","spectrum_id":"CCMSLIB00016215087","spectrum_index":3467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2391315","exact_mass":519.131,"inchikey":"ZZQVVTQOTXKPIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.139,"smiles":"CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1","spectrum_id":"CCMSLIB00016215088","spectrum_index":3468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cathepsin Inhibitor 2","exact_mass":421.159,"inchikey":"SPJXTKFUGDUWFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.167,"smiles":"CCCC(F)(F)CC(NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1","spectrum_id":"CCMSLIB00016215089","spectrum_index":3469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Toreforant","exact_mass":392.269,"inchikey":"FCRFVPZAXGJLPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.276,"smiles":"Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1","spectrum_id":"CCMSLIB00016215090","spectrum_index":3470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LANEPITANT","exact_mass":559.352,"inchikey":"CVXJAPZTZWLRBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.36,"smiles":"COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O","spectrum_id":"CCMSLIB00016215091","spectrum_index":3471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLENTIAZEM","exact_mass":448.122,"inchikey":"GYKFWCDBQAFCLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.13,"smiles":"COc1ccc(C2Sc3c(ccc(Cl)c3)N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016215092","spectrum_index":3472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Monatepil","exact_mass":475.21,"inchikey":"WFNRNNUZFPVBSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.218,"smiles":"O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21","spectrum_id":"CCMSLIB00016215093","spectrum_index":3473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXAMETHASONE ISONICOTINATE","exact_mass":497.222,"inchikey":"BQTXJHAJMDGOFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.23,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1","spectrum_id":"CCMSLIB00016215094","spectrum_index":3474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lobuprofen","exact_mass":428.223,"inchikey":"JFGXBHHLHQAGRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.231,"smiles":"CC(C)Cc1ccc(C(C)C(=O)OCCN2CCN(c3cc(Cl)ccc3)CC2)cc1","spectrum_id":"CCMSLIB00016215095","spectrum_index":3475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir","exact_mass":483.106,"inchikey":"FIDLLEYNNRGVFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.114,"smiles":"O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(F)c3F)C2COCCN12","spectrum_id":"CCMSLIB00016215096","spectrum_index":3476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DICIRENONE","exact_mass":428.257,"inchikey":"WUVPAYPBMZMHJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.264,"smiles":"CC(C)OC(=O)C1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12","spectrum_id":"CCMSLIB00016215097","spectrum_index":3477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro-24-4736","exact_mass":545.108,"inchikey":"MPMZSZMDCRPSRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.116,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(C#CCn4c(=O)c5ccccc5c5ccccc54)c3)-n12","spectrum_id":"CCMSLIB00016215098","spectrum_index":3478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lusaperidone","exact_mass":359.163,"inchikey":"ZYXHQIPQIKTEDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.171,"smiles":"Cc1c(CCN2CCc3c(C2)c2ccccc2o3)c(=O)n2ccccc2n1","spectrum_id":"CCMSLIB00016215099","spectrum_index":3479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JNJ-10287069","exact_mass":381.148,"inchikey":"NPQHDOLBQQVPMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.156,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1ccc3OCCc3c1)N(c1ccccn1)C2","spectrum_id":"CCMSLIB00016215100","spectrum_index":3480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LISURIDE","exact_mass":338.211,"inchikey":"BKRGVLQUQGGVSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.219,"smiles":"CCN(CC)C(=O)NC1C=C2c3c4c(c[nH]c4ccc3)CC2N(C)C1","spectrum_id":"CCMSLIB00016215101","spectrum_index":3481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"paroxetine","exact_mass":329.143,"inchikey":"AHOUBRCZNHFOSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.151,"smiles":"Fc1ccc(C2CCNCC2COc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016215102","spectrum_index":3482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"utatrectinib","exact_mass":382.167,"inchikey":"AYOOGWWGECJQPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.174,"smiles":"CC(C)Oc1n[nH]c(-n2cnc3c2nc(NC(C)c2ncc(F)cn2)cc3)c1","spectrum_id":"CCMSLIB00016215104","spectrum_index":3483},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMN-214","exact_mass":424.11,"inchikey":"OCKHRKSTDPOHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.1,"smiles":"COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1","spectrum_id":"CCMSLIB00016215105","spectrum_index":3484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-191095","exact_mass":408.135,"inchikey":"SMIKIPXIDLITMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.143,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O","spectrum_id":"CCMSLIB00016215106","spectrum_index":3485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenbutrazate","exact_mass":367.215,"inchikey":"BAQKJENAVQLANS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.223,"smiles":"CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1","spectrum_id":"CCMSLIB00016215107","spectrum_index":3486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-603","exact_mass":478.186,"inchikey":"CLQRMSBSMHXMMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.194,"smiles":"CCOC(=O)c1c(-c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc2nc1Cn1cncn1","spectrum_id":"CCMSLIB00016215108","spectrum_index":3487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosquidone","exact_mass":499.119,"inchikey":"UXTSQCOOUJTIAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.127,"smiles":"CC1c2ccccc2Cn2cc3C(=O)c4c(cccc4OP(=O)(O)OCc4ccccc4)C(=O)c3c12","spectrum_id":"CCMSLIB00016215109","spectrum_index":3488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgs-12970","exact_mass":350.2,"inchikey":"CVVKIXNPXDBREE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"Cc1c(-c2cnccc2)n(CCCCCCCC(=O)O)c2ccccc12","spectrum_id":"CCMSLIB00016215110","spectrum_index":3489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-869298","exact_mass":570.086,"inchikey":"YDLQPURWTSDWCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.094,"smiles":"[O-][n+]1cccc(CC(c2cc(OC3CC3)c(OC(F)F)cc2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1","spectrum_id":"CCMSLIB00016215111","spectrum_index":3490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY 163443","exact_mass":366.17,"inchikey":"OKLGLROKXFUYEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.177,"smiles":"CCCc1c(COc2ccc(Cc3n[nH]nn3)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215112","spectrum_index":3491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LANEPITANT","exact_mass":559.352,"inchikey":"CVXJAPZTZWLRBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.36,"smiles":"COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O","spectrum_id":"CCMSLIB00016215113","spectrum_index":3492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"utatrectinib","exact_mass":382.167,"inchikey":"AYOOGWWGECJQPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.175,"smiles":"CC(C)Oc1n[nH]c(-n2cnc3c2nc(NC(C)c2ncc(F)cn2)cc3)c1","spectrum_id":"CCMSLIB00016215114","spectrum_index":3493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLENTIAZEM","exact_mass":448.123,"inchikey":"GYKFWCDBQAFCLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.13,"smiles":"COc1ccc(C2Sc3c(ccc(Cl)c3)N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016215115","spectrum_index":3494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenbutrazate","exact_mass":367.215,"inchikey":"BAQKJENAVQLANS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.223,"smiles":"CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1","spectrum_id":"CCMSLIB00016215116","spectrum_index":3495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Monatepil","exact_mass":475.21,"inchikey":"WFNRNNUZFPVBSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.218,"smiles":"O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21","spectrum_id":"CCMSLIB00016215117","spectrum_index":3496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXAMETHASONE ISONICOTINATE","exact_mass":497.222,"inchikey":"BQTXJHAJMDGOFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.23,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1","spectrum_id":"CCMSLIB00016215118","spectrum_index":3497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-869298","exact_mass":570.086,"inchikey":"YDLQPURWTSDWCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.094,"smiles":"[O-][n+]1cccc(CC(c2cc(OC3CC3)c(OC(F)F)cc2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1","spectrum_id":"CCMSLIB00016215119","spectrum_index":3498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir","exact_mass":483.108,"inchikey":"FIDLLEYNNRGVFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.116,"smiles":"O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(F)c3F)C2COCCN12","spectrum_id":"CCMSLIB00016215120","spectrum_index":3499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro-24-4736","exact_mass":545.108,"inchikey":"MPMZSZMDCRPSRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.116,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(C#CCn4c(=O)c5ccccc5c5ccccc54)c3)-n12","spectrum_id":"CCMSLIB00016215121","spectrum_index":3500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Toreforant","exact_mass":392.268,"inchikey":"FCRFVPZAXGJLPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.276,"smiles":"Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1","spectrum_id":"CCMSLIB00016215122","spectrum_index":3501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lusaperidone","exact_mass":359.164,"inchikey":"ZYXHQIPQIKTEDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.172,"smiles":"Cc1c(CCN2CCc3c(C2)c2ccccc2o3)c(=O)n2ccccc2n1","spectrum_id":"CCMSLIB00016215123","spectrum_index":3502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JNJ-10287069","exact_mass":381.148,"inchikey":"NPQHDOLBQQVPMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.156,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1ccc3OCCc3c1)N(c1ccccn1)C2","spectrum_id":"CCMSLIB00016215124","spectrum_index":3503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LISURIDE","exact_mass":338.211,"inchikey":"BKRGVLQUQGGVSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.219,"smiles":"CCN(CC)C(=O)NC1C=C2c3c4c(c[nH]c4ccc3)CC2N(C)C1","spectrum_id":"CCMSLIB00016215125","spectrum_index":3504},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HMN-214","exact_mass":424.11,"inchikey":"OCKHRKSTDPOHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.1,"smiles":"COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1","spectrum_id":"CCMSLIB00016215126","spectrum_index":3505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-191095","exact_mass":408.135,"inchikey":"SMIKIPXIDLITMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.143,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O","spectrum_id":"CCMSLIB00016215127","spectrum_index":3506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD8186","exact_mass":457.182,"inchikey":"LMJFJIDLEAWOQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.19,"smiles":"CC(Nc1cc(F)cc(F)c1)c1c2oc(N3CCOCC3)cc(=O)c2cc(C(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016215128","spectrum_index":3507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgs-12970","exact_mass":350.2,"inchikey":"CVVKIXNPXDBREE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"Cc1c(-c2cnccc2)n(CCCCCCCC(=O)O)c2ccccc12","spectrum_id":"CCMSLIB00016215130","spectrum_index":3508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lobuprofen","exact_mass":428.224,"inchikey":"JFGXBHHLHQAGRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.232,"smiles":"CC(C)Cc1ccc(C(C)C(=O)OCCN2CCN(c3cc(Cl)ccc3)CC2)cc1","spectrum_id":"CCMSLIB00016215131","spectrum_index":3509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DICIRENONE","exact_mass":428.256,"inchikey":"WUVPAYPBMZMHJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.264,"smiles":"CC(C)OC(=O)C1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12","spectrum_id":"CCMSLIB00016215132","spectrum_index":3510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY 163443","exact_mass":366.169,"inchikey":"OKLGLROKXFUYEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.177,"smiles":"CCCc1c(COc2ccc(Cc3n[nH]nn3)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215133","spectrum_index":3511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLENTIAZEM","exact_mass":448.129,"inchikey":"GYKFWCDBQAFCLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.137,"smiles":"COc1ccc(C2Sc3c(ccc(Cl)c3)N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016215134","spectrum_index":3512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD8186","exact_mass":457.186,"inchikey":"LMJFJIDLEAWOQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.194,"smiles":"CC(Nc1cc(F)cc(F)c1)c1c2oc(N3CCOCC3)cc(=O)c2cc(C(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016215135","spectrum_index":3513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXAMETHASONE ISONICOTINATE","exact_mass":497.216,"inchikey":"BQTXJHAJMDGOFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.224,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1","spectrum_id":"CCMSLIB00016215136","spectrum_index":3514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir","exact_mass":483.103,"inchikey":"FIDLLEYNNRGVFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.11,"smiles":"O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(F)c3F)C2COCCN12","spectrum_id":"CCMSLIB00016215137","spectrum_index":3515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vesatolimod","exact_mass":410.24,"inchikey":"VFOKSTCIRGDTBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.248,"smiles":"CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1","spectrum_id":"CCMSLIB00016215138","spectrum_index":3516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-603","exact_mass":478.186,"inchikey":"CLQRMSBSMHXMMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.193,"smiles":"CCOC(=O)c1c(-c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc2nc1Cn1cncn1","spectrum_id":"CCMSLIB00016215139","spectrum_index":3517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Monatepil","exact_mass":475.21,"inchikey":"WFNRNNUZFPVBSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.218,"smiles":"O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21","spectrum_id":"CCMSLIB00016215140","spectrum_index":3518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162357","exact_mass":476.12,"inchikey":"YWBAWSMSIKXKGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.128,"smiles":"CC(NC(=O)C1CC1(C)c1ccc(C(F)(F)F)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1","spectrum_id":"CCMSLIB00016215141","spectrum_index":3519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"anisodine","exact_mass":319.142,"inchikey":"JEJREKXHLFEVHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.15,"smiles":"CN1C2CC(OC(=O)C(O)(CO)c3ccccc3)CC1C1OC12","spectrum_id":"CCMSLIB00016215142","spectrum_index":3520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carocainide","exact_mass":363.179,"inchikey":"BWMMRMDCODVQBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.187,"smiles":"CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC","spectrum_id":"CCMSLIB00016215143","spectrum_index":3521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saracatinib","exact_mass":541.209,"inchikey":"OUKYUETWWIPKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.217,"smiles":"CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1","spectrum_id":"CCMSLIB00016215144","spectrum_index":3522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR194738 free base","exact_mass":439.255,"inchikey":"FQZFIVOMFHKBCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.263,"smiles":"CCN(CC=CC#CC(C)(C)C)Cc1cc(OCC(C)(C)OCc2cscc2)ccc1","spectrum_id":"CCMSLIB00016215145","spectrum_index":3523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABX-464","exact_mass":338.044,"inchikey":"OZOGDCZJYVSUBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.051,"smiles":"FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1","spectrum_id":"CCMSLIB00016215146","spectrum_index":3524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"551936-17-5","exact_mass":357.19,"inchikey":"CNDMSQXUUIBFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.197,"smiles":"NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016215147","spectrum_index":3525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sampatrilat","exact_mass":584.25,"inchikey":"LPUDGHQMOAHMMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.258,"smiles":"CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016215148","spectrum_index":3526},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sampatrilat","exact_mass":584.25,"inchikey":"LPUDGHQMOAHMMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.24,"smiles":"CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016215149","spectrum_index":3527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL353985","exact_mass":423.183,"inchikey":"ZOQHJQODUHVVEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.191,"smiles":"COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1","spectrum_id":"CCMSLIB00016215150","spectrum_index":3528},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL353985","exact_mass":423.183,"inchikey":"ZOQHJQODUHVVEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.173,"smiles":"COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1","spectrum_id":"CCMSLIB00016215151","spectrum_index":3529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitomycin A","exact_mass":349.127,"inchikey":"HYFMSAFINFJTFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.135,"smiles":"COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21","spectrum_id":"CCMSLIB00016215153","spectrum_index":3530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nadifloxacin","exact_mass":360.149,"inchikey":"JYJTVFIEFKZWCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.157,"smiles":"CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31","spectrum_id":"CCMSLIB00016215154","spectrum_index":3531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Binedaline","exact_mass":293.189,"inchikey":"SXYFFMXPDDGOEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.197,"smiles":"CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016215155","spectrum_index":3532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150493-34-8","exact_mass":325.059,"inchikey":"GXQCVUZORDAARJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.067,"smiles":"Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215156","spectrum_index":3533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY 353433","exact_mass":491.326,"inchikey":"QEZYDSSGVBTNBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.334,"smiles":"CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016215157","spectrum_index":3534},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY 353433","exact_mass":491.326,"inchikey":"QEZYDSSGVBTNBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.316,"smiles":"CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016215158","spectrum_index":3535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"probenecid","exact_mass":285.103,"inchikey":"DBABZHXKTCFAPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.111,"smiles":"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016215159","spectrum_index":3536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nateglinide","exact_mass":317.199,"inchikey":"OELFLUMRDSZNSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.207,"smiles":"CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1","spectrum_id":"CCMSLIB00016215160","spectrum_index":3537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"anisodine","exact_mass":319.142,"inchikey":"JEJREKXHLFEVHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.15,"smiles":"CN1C2CC(OC(=O)C(O)(CO)c3ccccc3)CC1C1OC12","spectrum_id":"CCMSLIB00016215161","spectrum_index":3538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carocainide","exact_mass":363.18,"inchikey":"BWMMRMDCODVQBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.188,"smiles":"CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC","spectrum_id":"CCMSLIB00016215162","spectrum_index":3539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL353985","exact_mass":423.183,"inchikey":"ZOQHJQODUHVVEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.191,"smiles":"COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1","spectrum_id":"CCMSLIB00016215163","spectrum_index":3540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saracatinib","exact_mass":541.208,"inchikey":"OUKYUETWWIPKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.216,"smiles":"CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1","spectrum_id":"CCMSLIB00016215164","spectrum_index":3541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitomycin A","exact_mass":349.128,"inchikey":"HYFMSAFINFJTFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.135,"smiles":"COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21","spectrum_id":"CCMSLIB00016215165","spectrum_index":3542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"QJ6KY7R5SS","exact_mass":579.25,"inchikey":"RGTBBKSFLZZHLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.258,"smiles":"CCN(C)c1nc2c(cc(C(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cncs3)cc2)o1","spectrum_id":"CCMSLIB00016215166","spectrum_index":3543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"celecoxib","exact_mass":381.076,"inchikey":"RZEKVGVHFLEQIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.084,"smiles":"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1","spectrum_id":"CCMSLIB00016215167","spectrum_index":3544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"551936-17-5","exact_mass":357.19,"inchikey":"CNDMSQXUUIBFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.198,"smiles":"NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016215168","spectrum_index":3545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sampatrilat","exact_mass":584.25,"inchikey":"LPUDGHQMOAHMMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.258,"smiles":"CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016215169","spectrum_index":3546},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nadifloxacin","exact_mass":360.149,"inchikey":"JYJTVFIEFKZWCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.138,"smiles":"CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31","spectrum_id":"CCMSLIB00016215170","spectrum_index":3547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Binedaline","exact_mass":293.189,"inchikey":"SXYFFMXPDDGOEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.197,"smiles":"CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016215171","spectrum_index":3548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150493-34-8","exact_mass":325.059,"inchikey":"GXQCVUZORDAARJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.067,"smiles":"Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215172","spectrum_index":3549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY 353433","exact_mass":491.326,"inchikey":"QEZYDSSGVBTNBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.334,"smiles":"CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016215173","spectrum_index":3550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nateglinide","exact_mass":317.199,"inchikey":"OELFLUMRDSZNSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.207,"smiles":"CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1","spectrum_id":"CCMSLIB00016215174","spectrum_index":3551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR194738 free base","exact_mass":439.254,"inchikey":"FQZFIVOMFHKBCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.262,"smiles":"CCN(CC=CC#CC(C)(C)C)Cc1cc(OCC(C)(C)OCc2cscc2)ccc1","spectrum_id":"CCMSLIB00016215175","spectrum_index":3552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL25709709","exact_mass":321.059,"inchikey":"HVFFXNZVPZNDGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.067,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cocc2)c1","spectrum_id":"CCMSLIB00016215176","spectrum_index":3553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABX-464","exact_mass":338.044,"inchikey":"OZOGDCZJYVSUBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.052,"smiles":"FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1","spectrum_id":"CCMSLIB00016215177","spectrum_index":3554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.176,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.184,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016215178","spectrum_index":3555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"anisodine","exact_mass":319.142,"inchikey":"JEJREKXHLFEVHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.15,"smiles":"CN1C2CC(OC(=O)C(O)(CO)c3ccccc3)CC1C1OC12","spectrum_id":"CCMSLIB00016215179","spectrum_index":3556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carocainide","exact_mass":363.179,"inchikey":"BWMMRMDCODVQBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.187,"smiles":"CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC","spectrum_id":"CCMSLIB00016215180","spectrum_index":3557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitomycin A","exact_mass":349.127,"inchikey":"HYFMSAFINFJTFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.135,"smiles":"COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21","spectrum_id":"CCMSLIB00016215181","spectrum_index":3558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150493-34-8","exact_mass":325.059,"inchikey":"GXQCVUZORDAARJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.067,"smiles":"Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215182","spectrum_index":3559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"probenecid","exact_mass":285.103,"inchikey":"DBABZHXKTCFAPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.111,"smiles":"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016215183","spectrum_index":3560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"QJ6KY7R5SS","exact_mass":579.25,"inchikey":"RGTBBKSFLZZHLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.258,"smiles":"CCN(C)c1nc2c(cc(C(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cncs3)cc2)o1","spectrum_id":"CCMSLIB00016215184","spectrum_index":3561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"celecoxib","exact_mass":381.075,"inchikey":"RZEKVGVHFLEQIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.083,"smiles":"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1","spectrum_id":"CCMSLIB00016215185","spectrum_index":3562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"551936-17-5","exact_mass":357.19,"inchikey":"CNDMSQXUUIBFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.198,"smiles":"NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016215186","spectrum_index":3563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sampatrilat","exact_mass":584.251,"inchikey":"LPUDGHQMOAHMMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.259,"smiles":"CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016215187","spectrum_index":3564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL353985","exact_mass":423.183,"inchikey":"ZOQHJQODUHVVEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.191,"smiles":"COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1","spectrum_id":"CCMSLIB00016215189","spectrum_index":3565},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL353985","exact_mass":423.183,"inchikey":"ZOQHJQODUHVVEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.173,"smiles":"COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1","spectrum_id":"CCMSLIB00016215190","spectrum_index":3566},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"551936-17-5","exact_mass":357.194,"inchikey":"CNDMSQXUUIBFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.184,"smiles":"NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016215191","spectrum_index":3567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saracatinib","exact_mass":541.209,"inchikey":"OUKYUETWWIPKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.217,"smiles":"CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1","spectrum_id":"CCMSLIB00016215192","spectrum_index":3568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nadifloxacin","exact_mass":360.148,"inchikey":"JYJTVFIEFKZWCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.156,"smiles":"CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31","spectrum_id":"CCMSLIB00016215193","spectrum_index":3569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Binedaline","exact_mass":293.189,"inchikey":"SXYFFMXPDDGOEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.197,"smiles":"CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016215194","spectrum_index":3570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY 353433","exact_mass":491.326,"inchikey":"QEZYDSSGVBTNBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.334,"smiles":"CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016215195","spectrum_index":3571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nateglinide","exact_mass":317.199,"inchikey":"OELFLUMRDSZNSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.207,"smiles":"CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1","spectrum_id":"CCMSLIB00016215196","spectrum_index":3572},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nateglinide","exact_mass":317.199,"inchikey":"OELFLUMRDSZNSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.189,"smiles":"CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1","spectrum_id":"CCMSLIB00016215197","spectrum_index":3573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR194738 free base","exact_mass":439.254,"inchikey":"FQZFIVOMFHKBCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.262,"smiles":"CCN(CC=CC#CC(C)(C)C)Cc1cc(OCC(C)(C)OCc2cscc2)ccc1","spectrum_id":"CCMSLIB00016215198","spectrum_index":3574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABX-464","exact_mass":338.044,"inchikey":"OZOGDCZJYVSUBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.051,"smiles":"FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1","spectrum_id":"CCMSLIB00016215199","spectrum_index":3575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.176,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.184,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016215200","spectrum_index":3576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arpromidine","exact_mass":380.212,"inchikey":"KZZIVOLMJPSDEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.22,"smiles":"NC(=NCCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016215201","spectrum_index":3577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18231355","exact_mass":473.095,"inchikey":"OUEBBIUZRQCBPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.102,"smiles":"Nc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)ncn1C1OC(COP(=O)(O)O)C(O)C1O","spectrum_id":"CCMSLIB00016215202","spectrum_index":3578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retelliptine","exact_mass":404.257,"inchikey":"PAVKBQLPQCDVNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.265,"smiles":"CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(OC)c1)[nH]3","spectrum_id":"CCMSLIB00016215203","spectrum_index":3579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl 36378","exact_mass":432.226,"inchikey":"HTBXOXWJOIKINE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.234,"smiles":"CCOC(=O)C(CCCC1Cc2ccccc2O1)NC(C)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016215204","spectrum_index":3580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solabegron","exact_mass":410.14,"inchikey":"LLDXOPKUNJTIRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.148,"smiles":"O=C(O)c1cccc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c1","spectrum_id":"CCMSLIB00016215205","spectrum_index":3581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nafronyl","exact_mass":383.246,"inchikey":"KBAFPSLPKGSANY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.254,"smiles":"CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1","spectrum_id":"CCMSLIB00016215206","spectrum_index":3582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revaprazan","exact_mass":362.191,"inchikey":"LECZXZOBEZITCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.199,"smiles":"Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1","spectrum_id":"CCMSLIB00016215207","spectrum_index":3583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103253-15-2","exact_mass":373.124,"inchikey":"JLPYLHLUHJOPNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.132,"smiles":"Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016215208","spectrum_index":3584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2L5SGH4CVS","exact_mass":397.248,"inchikey":"MNIPVWNHCWNYRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.256,"smiles":"COc1ccccc1N1CCN(CCCNc2c(C(=O)N(C)C)cccn2)CC1","spectrum_id":"CCMSLIB00016215209","spectrum_index":3585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162110","exact_mass":480.204,"inchikey":"RGWPXFSVDDQSJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.212,"smiles":"N=C(N)SCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016215210","spectrum_index":3586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balovaptan","exact_mass":409.167,"inchikey":"GMPZPHGHNDMRKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.174,"smiles":"CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1","spectrum_id":"CCMSLIB00016215211","spectrum_index":3587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone phosphate","exact_mass":442.176,"inchikey":"BGSOJVFOEQLVMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.184,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016215212","spectrum_index":3588},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone phosphate","exact_mass":442.176,"inchikey":"BGSOJVFOEQLVMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.166,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016215213","spectrum_index":3589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cerdulatinib","exact_mass":445.19,"inchikey":"BGLPECHZZQDNCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.198,"smiles":"CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1","spectrum_id":"CCMSLIB00016215215","spectrum_index":3590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bevantolol","exact_mass":345.195,"inchikey":"HXLAFSUPPDYFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.203,"smiles":"COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1","spectrum_id":"CCMSLIB00016215216","spectrum_index":3591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06650833","exact_mass":361.144,"inchikey":"JKDGKIBAOAFRPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.152,"smiles":"CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F","spectrum_id":"CCMSLIB00016215218","spectrum_index":3592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gabexate","exact_mass":321.169,"inchikey":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.177,"smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1","spectrum_id":"CCMSLIB00016215220","spectrum_index":3593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPELSIBAN","exact_mass":518.289,"inchikey":"UWHCWRQFNKUYCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.297,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1","spectrum_id":"CCMSLIB00016215221","spectrum_index":3594},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPELSIBAN","exact_mass":518.289,"inchikey":"UWHCWRQFNKUYCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.279,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1","spectrum_id":"CCMSLIB00016215222","spectrum_index":3595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OCTRIPTYLINE","exact_mass":275.167,"inchikey":"MILRTYCRJIRPKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.175,"smiles":"CNCCC=C1c2ccccc2C2CC2c2ccccc12","spectrum_id":"CCMSLIB00016215223","spectrum_index":3596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8187635","exact_mass":410.167,"inchikey":"XNTVAQRDRZKWDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.175,"smiles":"CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016215224","spectrum_index":3597},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8187635","exact_mass":410.167,"inchikey":"XNTVAQRDRZKWDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.156,"smiles":"CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016215225","spectrum_index":3598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GE-68","exact_mass":323.189,"inchikey":"XPEXCFSBFPOSQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.197,"smiles":"CCCNCC(O)c1c(CCc2ccccc2)c2ccccc2o1","spectrum_id":"CCMSLIB00016215226","spectrum_index":3599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"49830-89-9","exact_mass":334.093,"inchikey":"MZGQIBQVSJDWHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.101,"smiles":"COc1cc2c(cc1)n(CC(F)(F)F)c(=O)nc2-c1ccccc1","spectrum_id":"CCMSLIB00016215227","spectrum_index":3600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivebresib","exact_mass":459.106,"inchikey":"RDONXGFGWSSFMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.114,"smiles":"CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1","spectrum_id":"CCMSLIB00016215228","spectrum_index":3601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone butyrate","exact_mass":432.251,"inchikey":"BMCQMVFGOVHVNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.259,"smiles":"CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215229","spectrum_index":3602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Drospirenone","exact_mass":366.22,"inchikey":"METQSPRSQINEEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.228,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1","spectrum_id":"CCMSLIB00016215230","spectrum_index":3603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"154015-73-3","exact_mass":401.123,"inchikey":"LYVZEIIGDIHNFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.131,"smiles":"O=C(O)c1c2CCCc3c(ccc(-c4ccccc4F)c3)-c2nc2c1cc(F)cc2","spectrum_id":"CCMSLIB00016215231","spectrum_index":3604},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4830119","exact_mass":439.18,"inchikey":"YMHHKFPAJUWMQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.169,"smiles":"Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1","spectrum_id":"CCMSLIB00016215232","spectrum_index":3605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4830119","exact_mass":439.18,"inchikey":"YMHHKFPAJUWMQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.187,"smiles":"Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1","spectrum_id":"CCMSLIB00016215233","spectrum_index":3606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LG-101506","exact_mass":420.248,"inchikey":"BHIBZAZKKARFIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.256,"smiles":"CC(C=CC=C(C)c1c(OCC(F)F)c(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O","spectrum_id":"CCMSLIB00016215234","spectrum_index":3607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arpromidine","exact_mass":380.213,"inchikey":"KZZIVOLMJPSDEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.22,"smiles":"NC(=NCCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016215235","spectrum_index":3608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18231355","exact_mass":473.094,"inchikey":"OUEBBIUZRQCBPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.102,"smiles":"Nc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)ncn1C1OC(COP(=O)(O)O)C(O)C1O","spectrum_id":"CCMSLIB00016215236","spectrum_index":3609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2L5SGH4CVS","exact_mass":397.249,"inchikey":"MNIPVWNHCWNYRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.256,"smiles":"COc1ccccc1N1CCN(CCCNc2c(C(=O)N(C)C)cccn2)CC1","spectrum_id":"CCMSLIB00016215237","spectrum_index":3610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retelliptine","exact_mass":404.258,"inchikey":"PAVKBQLPQCDVNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.266,"smiles":"CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(OC)c1)[nH]3","spectrum_id":"CCMSLIB00016215238","spectrum_index":3611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone phosphate","exact_mass":442.176,"inchikey":"BGSOJVFOEQLVMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.183,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016215239","spectrum_index":3612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bevantolol","exact_mass":345.195,"inchikey":"HXLAFSUPPDYFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.202,"smiles":"COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1","spectrum_id":"CCMSLIB00016215240","spectrum_index":3613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl 36378","exact_mass":432.226,"inchikey":"HTBXOXWJOIKINE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.234,"smiles":"CCOC(=O)C(CCCC1Cc2ccccc2O1)NC(C)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016215241","spectrum_index":3614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solabegron","exact_mass":410.14,"inchikey":"LLDXOPKUNJTIRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.148,"smiles":"O=C(O)c1cccc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c1","spectrum_id":"CCMSLIB00016215242","spectrum_index":3615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nafronyl","exact_mass":383.247,"inchikey":"KBAFPSLPKGSANY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.255,"smiles":"CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1","spectrum_id":"CCMSLIB00016215243","spectrum_index":3616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revaprazan","exact_mass":362.191,"inchikey":"LECZXZOBEZITCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.199,"smiles":"Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1","spectrum_id":"CCMSLIB00016215244","spectrum_index":3617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"154015-73-3","exact_mass":401.123,"inchikey":"LYVZEIIGDIHNFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.131,"smiles":"O=C(O)c1c2CCCc3c(ccc(-c4ccccc4F)c3)-c2nc2c1cc(F)cc2","spectrum_id":"CCMSLIB00016215245","spectrum_index":3618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103253-15-2","exact_mass":373.125,"inchikey":"JLPYLHLUHJOPNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.133,"smiles":"Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016215246","spectrum_index":3619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162110","exact_mass":480.205,"inchikey":"RGWPXFSVDDQSJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.213,"smiles":"N=C(N)SCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016215247","spectrum_index":3620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balovaptan","exact_mass":409.167,"inchikey":"GMPZPHGHNDMRKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.175,"smiles":"CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1","spectrum_id":"CCMSLIB00016215248","spectrum_index":3621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cerdulatinib","exact_mass":445.19,"inchikey":"BGLPECHZZQDNCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.198,"smiles":"CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1","spectrum_id":"CCMSLIB00016215249","spectrum_index":3622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06650833","exact_mass":361.144,"inchikey":"JKDGKIBAOAFRPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.152,"smiles":"CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F","spectrum_id":"CCMSLIB00016215250","spectrum_index":3623},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06650833","exact_mass":361.144,"inchikey":"JKDGKIBAOAFRPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.134,"smiles":"CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F","spectrum_id":"CCMSLIB00016215251","spectrum_index":3624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gabexate","exact_mass":321.169,"inchikey":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.177,"smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1","spectrum_id":"CCMSLIB00016215252","spectrum_index":3625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPELSIBAN","exact_mass":518.289,"inchikey":"UWHCWRQFNKUYCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.297,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1","spectrum_id":"CCMSLIB00016215253","spectrum_index":3626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OCTRIPTYLINE","exact_mass":275.168,"inchikey":"MILRTYCRJIRPKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.175,"smiles":"CNCCC=C1c2ccccc2C2CC2c2ccccc12","spectrum_id":"CCMSLIB00016215255","spectrum_index":3627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8187635","exact_mass":410.167,"inchikey":"XNTVAQRDRZKWDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.175,"smiles":"CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016215256","spectrum_index":3628},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8187635","exact_mass":410.167,"inchikey":"XNTVAQRDRZKWDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.157,"smiles":"CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016215257","spectrum_index":3629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GE-68","exact_mass":323.189,"inchikey":"XPEXCFSBFPOSQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.196,"smiles":"CCCNCC(O)c1c(CCc2ccccc2)c2ccccc2o1","spectrum_id":"CCMSLIB00016215258","spectrum_index":3630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"49830-89-9","exact_mass":334.093,"inchikey":"MZGQIBQVSJDWHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.101,"smiles":"COc1cc2c(cc1)n(CC(F)(F)F)c(=O)nc2-c1ccccc1","spectrum_id":"CCMSLIB00016215259","spectrum_index":3631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivebresib","exact_mass":459.106,"inchikey":"RDONXGFGWSSFMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.114,"smiles":"CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1","spectrum_id":"CCMSLIB00016215260","spectrum_index":3632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone butyrate","exact_mass":432.251,"inchikey":"BMCQMVFGOVHVNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.259,"smiles":"CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215261","spectrum_index":3633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Drospirenone","exact_mass":366.219,"inchikey":"METQSPRSQINEEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.227,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1","spectrum_id":"CCMSLIB00016215262","spectrum_index":3634},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4830119","exact_mass":439.18,"inchikey":"YMHHKFPAJUWMQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.17,"smiles":"Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1","spectrum_id":"CCMSLIB00016215263","spectrum_index":3635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4830119","exact_mass":439.18,"inchikey":"YMHHKFPAJUWMQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.188,"smiles":"Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1","spectrum_id":"CCMSLIB00016215264","spectrum_index":3636},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LG-101506","exact_mass":420.252,"inchikey":"BHIBZAZKKARFIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.242,"smiles":"CC(C=CC=C(C)c1c(OCC(F)F)c(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O","spectrum_id":"CCMSLIB00016215265","spectrum_index":3637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LG-101506","exact_mass":420.249,"inchikey":"BHIBZAZKKARFIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.257,"smiles":"CC(C=CC=C(C)c1c(OCC(F)F)c(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O","spectrum_id":"CCMSLIB00016215266","spectrum_index":3638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arpromidine","exact_mass":380.213,"inchikey":"KZZIVOLMJPSDEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.221,"smiles":"NC(=NCCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016215267","spectrum_index":3639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18231355","exact_mass":473.096,"inchikey":"OUEBBIUZRQCBPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.104,"smiles":"Nc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)ncn1C1OC(COP(=O)(O)O)C(O)C1O","spectrum_id":"CCMSLIB00016215268","spectrum_index":3640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2L5SGH4CVS","exact_mass":397.248,"inchikey":"MNIPVWNHCWNYRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.256,"smiles":"COc1ccccc1N1CCN(CCCNc2c(C(=O)N(C)C)cccn2)CC1","spectrum_id":"CCMSLIB00016215269","spectrum_index":3641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retelliptine","exact_mass":404.258,"inchikey":"PAVKBQLPQCDVNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.266,"smiles":"CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(OC)c1)[nH]3","spectrum_id":"CCMSLIB00016215270","spectrum_index":3642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bevantolol","exact_mass":345.194,"inchikey":"HXLAFSUPPDYFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.202,"smiles":"COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1","spectrum_id":"CCMSLIB00016215271","spectrum_index":3643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl 36378","exact_mass":432.227,"inchikey":"HTBXOXWJOIKINE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.235,"smiles":"CCOC(=O)C(CCCC1Cc2ccccc2O1)NC(C)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016215272","spectrum_index":3644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solabegron","exact_mass":410.14,"inchikey":"LLDXOPKUNJTIRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.148,"smiles":"O=C(O)c1cccc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c1","spectrum_id":"CCMSLIB00016215273","spectrum_index":3645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nafronyl","exact_mass":383.247,"inchikey":"KBAFPSLPKGSANY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.255,"smiles":"CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1","spectrum_id":"CCMSLIB00016215274","spectrum_index":3646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cadazolid","exact_mass":585.192,"inchikey":"XWFCFMXQTBGXQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.2,"smiles":"O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5CC(CO)OC5=O)cc4)CC3)c(F)cc2c1=O","spectrum_id":"CCMSLIB00016215275","spectrum_index":3647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103253-15-2","exact_mass":373.124,"inchikey":"JLPYLHLUHJOPNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.132,"smiles":"Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016215276","spectrum_index":3648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162110","exact_mass":480.205,"inchikey":"RGWPXFSVDDQSJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.213,"smiles":"N=C(N)SCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016215277","spectrum_index":3649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balovaptan","exact_mass":409.167,"inchikey":"GMPZPHGHNDMRKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.175,"smiles":"CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1","spectrum_id":"CCMSLIB00016215278","spectrum_index":3650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone phosphate","exact_mass":442.176,"inchikey":"BGSOJVFOEQLVMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.184,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016215279","spectrum_index":3651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cerdulatinib","exact_mass":445.191,"inchikey":"BGLPECHZZQDNCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.199,"smiles":"CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1","spectrum_id":"CCMSLIB00016215280","spectrum_index":3652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06650833","exact_mass":361.144,"inchikey":"JKDGKIBAOAFRPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.152,"smiles":"CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F","spectrum_id":"CCMSLIB00016215282","spectrum_index":3653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gabexate","exact_mass":321.169,"inchikey":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.177,"smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1","spectrum_id":"CCMSLIB00016215283","spectrum_index":3654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPELSIBAN","exact_mass":518.29,"inchikey":"UWHCWRQFNKUYCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.298,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1","spectrum_id":"CCMSLIB00016215284","spectrum_index":3655},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPELSIBAN","exact_mass":518.29,"inchikey":"UWHCWRQFNKUYCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.28,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1","spectrum_id":"CCMSLIB00016215285","spectrum_index":3656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OCTRIPTYLINE","exact_mass":275.168,"inchikey":"MILRTYCRJIRPKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.176,"smiles":"CNCCC=C1c2ccccc2C2CC2c2ccccc12","spectrum_id":"CCMSLIB00016215286","spectrum_index":3657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8187635","exact_mass":410.168,"inchikey":"XNTVAQRDRZKWDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.176,"smiles":"CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016215287","spectrum_index":3658},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8187635","exact_mass":410.168,"inchikey":"XNTVAQRDRZKWDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.157,"smiles":"CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016215288","spectrum_index":3659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GE-68","exact_mass":323.189,"inchikey":"XPEXCFSBFPOSQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.197,"smiles":"CCCNCC(O)c1c(CCc2ccccc2)c2ccccc2o1","spectrum_id":"CCMSLIB00016215289","spectrum_index":3660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"49830-89-9","exact_mass":334.094,"inchikey":"MZGQIBQVSJDWHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.101,"smiles":"COc1cc2c(cc1)n(CC(F)(F)F)c(=O)nc2-c1ccccc1","spectrum_id":"CCMSLIB00016215290","spectrum_index":3661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivebresib","exact_mass":459.107,"inchikey":"RDONXGFGWSSFMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.115,"smiles":"CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1","spectrum_id":"CCMSLIB00016215291","spectrum_index":3662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revaprazan","exact_mass":362.191,"inchikey":"LECZXZOBEZITCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.199,"smiles":"Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1","spectrum_id":"CCMSLIB00016215292","spectrum_index":3663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone butyrate","exact_mass":432.252,"inchikey":"BMCQMVFGOVHVNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.259,"smiles":"CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215293","spectrum_index":3664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Drospirenone","exact_mass":366.22,"inchikey":"METQSPRSQINEEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.228,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1","spectrum_id":"CCMSLIB00016215294","spectrum_index":3665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"154015-73-3","exact_mass":401.124,"inchikey":"LYVZEIIGDIHNFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.131,"smiles":"O=C(O)c1c2CCCc3c(ccc(-c4ccccc4F)c3)-c2nc2c1cc(F)cc2","spectrum_id":"CCMSLIB00016215295","spectrum_index":3666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4830119","exact_mass":439.18,"inchikey":"YMHHKFPAJUWMQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.188,"smiles":"Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1","spectrum_id":"CCMSLIB00016215296","spectrum_index":3667},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4830119","exact_mass":439.18,"inchikey":"YMHHKFPAJUWMQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.17,"smiles":"Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1","spectrum_id":"CCMSLIB00016215297","spectrum_index":3668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LG-101506","exact_mass":420.249,"inchikey":"BHIBZAZKKARFIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.257,"smiles":"CC(C=CC=C(C)c1c(OCC(F)F)c(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O","spectrum_id":"CCMSLIB00016215298","spectrum_index":3669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10555271","exact_mass":299.164,"inchikey":"JHWVXMIUCOQOCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.171,"smiles":"CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1","spectrum_id":"CCMSLIB00016215299","spectrum_index":3670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"193746-75-7","exact_mass":353.166,"inchikey":"PDTYLGXVBIWRIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.174,"smiles":"COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1","spectrum_id":"CCMSLIB00016215300","spectrum_index":3671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tromantadine","exact_mass":280.215,"inchikey":"UXQDWARBDDDTKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.223,"smiles":"CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016215301","spectrum_index":3672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"139191-80-3","exact_mass":305.153,"inchikey":"SBUFZXRNKJQHLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.161,"smiles":"CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O","spectrum_id":"CCMSLIB00016215302","spectrum_index":3673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"851723-84-7","exact_mass":348.128,"inchikey":"FATGTHLOZSXOBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.136,"smiles":"Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O","spectrum_id":"CCMSLIB00016215303","spectrum_index":3674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amolanone","exact_mass":309.173,"inchikey":"HPITVGRITATAFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.18,"smiles":"CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21","spectrum_id":"CCMSLIB00016215304","spectrum_index":3675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diltiazem","exact_mass":414.162,"inchikey":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.17,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016215305","spectrum_index":3676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161452","exact_mass":585.12,"inchikey":"XPHVEPITOPVRPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.128,"smiles":"Cc1nc(N)c2cc(-n3nc(C(F)(F)F)cc3C(=O)Nc3c(F)cc(-c4ccccc4S(N)(=O)=O)cc3)ccc2n1","spectrum_id":"CCMSLIB00016215306","spectrum_index":3677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVN-101","exact_mass":304.194,"inchikey":"IBUHDDLETPJVGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.202,"smiles":"Cc1cc2c(cc1)n(CCc1ccccc1)c1c2CN(C)CC1","spectrum_id":"CCMSLIB00016215307","spectrum_index":3678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimetacrine","exact_mass":294.21,"inchikey":"RYQOGSFEJBUZBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.218,"smiles":"CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016215308","spectrum_index":3679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumefantrine","exact_mass":527.156,"inchikey":"DYLGFOYVTXJFJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.163,"smiles":"CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215309","spectrum_index":3680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"35423-52-0","exact_mass":400.167,"inchikey":"GKMUNXZFFRKDML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.175,"smiles":"CCN(CC)CCCNC(=O)C1Cc2cc(OC)c(OC)cc2S(=O)(=O)O1","spectrum_id":"CCMSLIB00016215310","spectrum_index":3681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safironil","exact_mass":309.169,"inchikey":"HLSXICGBWKECLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.177,"smiles":"COCCCNC(=O)c1cc(C(=O)NCCCOC)ncc1","spectrum_id":"CCMSLIB00016215311","spectrum_index":3682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adrogolide","exact_mass":399.151,"inchikey":"KTEBZVJGMARTOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.159,"smiles":"CCCc1cc2c(CNC3CCc4cc(OC(C)=O)c(OC(C)=O)cc4C23)s1","spectrum_id":"CCMSLIB00016215312","spectrum_index":3683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163028","exact_mass":478.197,"inchikey":"MCZFNLTYIHTJSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.205,"smiles":"COCC(C)Oc1cc(C(=O)Nc2cnc(C)nc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1","spectrum_id":"CCMSLIB00016215313","spectrum_index":3684},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retosiban","exact_mass":494.253,"inchikey":"PLVGDGRBPMVYPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.243,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1","spectrum_id":"CCMSLIB00016215314","spectrum_index":3685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retosiban","exact_mass":494.253,"inchikey":"PLVGDGRBPMVYPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.261,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1","spectrum_id":"CCMSLIB00016215315","spectrum_index":3686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prenoverine","exact_mass":375.219,"inchikey":"NHXOILLCRMVISV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.227,"smiles":"CC(COc1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016215316","spectrum_index":3687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bitolterol","exact_mass":461.221,"inchikey":"FZGVEKPRDOIXJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.229,"smiles":"Cc1ccc(C(=O)Oc2c(OC(=O)c3ccc(C)cc3)cc(C(O)CNC(C)(C)C)cc2)cc1","spectrum_id":"CCMSLIB00016215319","spectrum_index":3688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162810","exact_mass":451.168,"inchikey":"QIDOWFBCEBFREW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.176,"smiles":"CCS(=O)(=O)c1cc(Nc2nc(N(C)c3cc4n[nH]c(C)c4cc3)ccc2)c(OC)cc1","spectrum_id":"CCMSLIB00016215322","spectrum_index":3689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edicotinib","exact_mass":461.279,"inchikey":"BNVPFDRNGHMRJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.287,"smiles":"CC1(C)CC=C(c2c(NC(=O)c3ncc(C#N)[nH]3)ccc(C3CC(C)(C)OC(C)(C)C3)n2)CC1","spectrum_id":"CCMSLIB00016215323","spectrum_index":3690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10555271","exact_mass":299.163,"inchikey":"JHWVXMIUCOQOCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.171,"smiles":"CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1","spectrum_id":"CCMSLIB00016215324","spectrum_index":3691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tromantadine","exact_mass":280.215,"inchikey":"UXQDWARBDDDTKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.223,"smiles":"CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016215325","spectrum_index":3692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"851723-84-7","exact_mass":348.127,"inchikey":"FATGTHLOZSXOBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.135,"smiles":"Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O","spectrum_id":"CCMSLIB00016215326","spectrum_index":3693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amolanone","exact_mass":309.173,"inchikey":"HPITVGRITATAFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21","spectrum_id":"CCMSLIB00016215327","spectrum_index":3694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diltiazem","exact_mass":414.162,"inchikey":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.17,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016215328","spectrum_index":3695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161452","exact_mass":585.121,"inchikey":"XPHVEPITOPVRPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.129,"smiles":"Cc1nc(N)c2cc(-n3nc(C(F)(F)F)cc3C(=O)Nc3c(F)cc(-c4ccccc4S(N)(=O)=O)cc3)ccc2n1","spectrum_id":"CCMSLIB00016215329","spectrum_index":3696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVN-101","exact_mass":304.194,"inchikey":"IBUHDDLETPJVGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.202,"smiles":"Cc1cc2c(cc1)n(CCc1ccccc1)c1c2CN(C)CC1","spectrum_id":"CCMSLIB00016215330","spectrum_index":3697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prenoverine","exact_mass":375.22,"inchikey":"NHXOILLCRMVISV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.228,"smiles":"CC(COc1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016215331","spectrum_index":3698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bitolterol","exact_mass":461.221,"inchikey":"FZGVEKPRDOIXJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.229,"smiles":"Cc1ccc(C(=O)Oc2c(OC(=O)c3ccc(C)cc3)cc(C(O)CNC(C)(C)C)cc2)cc1","spectrum_id":"CCMSLIB00016215332","spectrum_index":3699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162810","exact_mass":451.168,"inchikey":"QIDOWFBCEBFREW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.176,"smiles":"CCS(=O)(=O)c1cc(Nc2nc(N(C)c3cc4n[nH]c(C)c4cc3)ccc2)c(OC)cc1","spectrum_id":"CCMSLIB00016215333","spectrum_index":3700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumefantrine","exact_mass":527.155,"inchikey":"DYLGFOYVTXJFJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.163,"smiles":"CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215334","spectrum_index":3701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"193746-75-7","exact_mass":353.165,"inchikey":"PDTYLGXVBIWRIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.173,"smiles":"COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1","spectrum_id":"CCMSLIB00016215335","spectrum_index":3702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"35423-52-0","exact_mass":400.167,"inchikey":"GKMUNXZFFRKDML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.174,"smiles":"CCN(CC)CCCNC(=O)C1Cc2cc(OC)c(OC)cc2S(=O)(=O)O1","spectrum_id":"CCMSLIB00016215336","spectrum_index":3703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safironil","exact_mass":309.169,"inchikey":"HLSXICGBWKECLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.177,"smiles":"COCCCNC(=O)c1cc(C(=O)NCCCOC)ncc1","spectrum_id":"CCMSLIB00016215337","spectrum_index":3704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"139191-80-3","exact_mass":305.153,"inchikey":"SBUFZXRNKJQHLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.16,"smiles":"CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O","spectrum_id":"CCMSLIB00016215338","spectrum_index":3705},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL288989","exact_mass":386.159,"inchikey":"FMCCXEOPBHXPAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.149,"smiles":"COCC1(COC)Oc2c(cc(C#N)cc2)C(Nc2nn(C)c(=O)cc2)C1O","spectrum_id":"CCMSLIB00016215339","spectrum_index":3706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adrogolide","exact_mass":399.151,"inchikey":"KTEBZVJGMARTOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.159,"smiles":"CCCc1cc2c(CNC3CCc4cc(OC(C)=O)c(OC(C)=O)cc4C23)s1","spectrum_id":"CCMSLIB00016215340","spectrum_index":3707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimetacrine","exact_mass":294.21,"inchikey":"RYQOGSFEJBUZBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.218,"smiles":"CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016215341","spectrum_index":3708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163028","exact_mass":478.197,"inchikey":"MCZFNLTYIHTJSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.204,"smiles":"COCC(C)Oc1cc(C(=O)Nc2cnc(C)nc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1","spectrum_id":"CCMSLIB00016215342","spectrum_index":3709},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retosiban","exact_mass":494.253,"inchikey":"PLVGDGRBPMVYPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.242,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1","spectrum_id":"CCMSLIB00016215343","spectrum_index":3710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retosiban","exact_mass":494.253,"inchikey":"PLVGDGRBPMVYPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.26,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1","spectrum_id":"CCMSLIB00016215344","spectrum_index":3711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vibunazole","exact_mass":309.124,"inchikey":"OCQPZTCGZAFWSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.132,"smiles":"CC(C)(C)C(O)(COc1ccc(Cl)cc1)Cn1cncn1","spectrum_id":"CCMSLIB00016215345","spectrum_index":3712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD 138387","exact_mass":362.167,"inchikey":"ZJFXWSPUWDWLPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.174,"smiles":"CONC1=NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1","spectrum_id":"CCMSLIB00016215346","spectrum_index":3713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edicotinib","exact_mass":461.279,"inchikey":"BNVPFDRNGHMRJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.287,"smiles":"CC1(C)CC=C(c2c(NC(=O)c3ncc(C#N)[nH]3)ccc(C3CC(C)(C)OC(C)(C)C3)n2)CC1","spectrum_id":"CCMSLIB00016215347","spectrum_index":3714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10555271","exact_mass":299.164,"inchikey":"JHWVXMIUCOQOCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.172,"smiles":"CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1","spectrum_id":"CCMSLIB00016215348","spectrum_index":3715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tromantadine","exact_mass":280.215,"inchikey":"UXQDWARBDDDTKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.223,"smiles":"CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016215349","spectrum_index":3716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amolanone","exact_mass":309.173,"inchikey":"HPITVGRITATAFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21","spectrum_id":"CCMSLIB00016215350","spectrum_index":3717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diltiazem","exact_mass":414.161,"inchikey":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.169,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016215351","spectrum_index":3718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161452","exact_mass":585.122,"inchikey":"XPHVEPITOPVRPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.13,"smiles":"Cc1nc(N)c2cc(-n3nc(C(F)(F)F)cc3C(=O)Nc3c(F)cc(-c4ccccc4S(N)(=O)=O)cc3)ccc2n1","spectrum_id":"CCMSLIB00016215352","spectrum_index":3719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVN-101","exact_mass":304.194,"inchikey":"IBUHDDLETPJVGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.202,"smiles":"Cc1cc2c(cc1)n(CCc1ccccc1)c1c2CN(C)CC1","spectrum_id":"CCMSLIB00016215353","spectrum_index":3720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimetacrine","exact_mass":294.21,"inchikey":"RYQOGSFEJBUZBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.218,"smiles":"CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016215354","spectrum_index":3721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prenoverine","exact_mass":375.22,"inchikey":"NHXOILLCRMVISV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.228,"smiles":"CC(COc1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016215355","spectrum_index":3722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bitolterol","exact_mass":461.221,"inchikey":"FZGVEKPRDOIXJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.228,"smiles":"Cc1ccc(C(=O)Oc2c(OC(=O)c3ccc(C)cc3)cc(C(O)CNC(C)(C)C)cc2)cc1","spectrum_id":"CCMSLIB00016215356","spectrum_index":3723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vibunazole","exact_mass":309.125,"inchikey":"OCQPZTCGZAFWSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.133,"smiles":"CC(C)(C)C(O)(COc1ccc(Cl)cc1)Cn1cncn1","spectrum_id":"CCMSLIB00016215357","spectrum_index":3724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162810","exact_mass":451.168,"inchikey":"QIDOWFBCEBFREW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.176,"smiles":"CCS(=O)(=O)c1cc(Nc2nc(N(C)c3cc4n[nH]c(C)c4cc3)ccc2)c(OC)cc1","spectrum_id":"CCMSLIB00016215358","spectrum_index":3725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumefantrine","exact_mass":527.156,"inchikey":"DYLGFOYVTXJFJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.164,"smiles":"CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215359","spectrum_index":3726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"193746-75-7","exact_mass":353.165,"inchikey":"PDTYLGXVBIWRIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.173,"smiles":"COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1","spectrum_id":"CCMSLIB00016215360","spectrum_index":3727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"35423-52-0","exact_mass":400.166,"inchikey":"GKMUNXZFFRKDML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.174,"smiles":"CCN(CC)CCCNC(=O)C1Cc2cc(OC)c(OC)cc2S(=O)(=O)O1","spectrum_id":"CCMSLIB00016215361","spectrum_index":3728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safironil","exact_mass":309.169,"inchikey":"HLSXICGBWKECLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.177,"smiles":"COCCCNC(=O)c1cc(C(=O)NCCCOC)ncc1","spectrum_id":"CCMSLIB00016215362","spectrum_index":3729},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safironil","exact_mass":309.169,"inchikey":"HLSXICGBWKECLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.159,"smiles":"COCCCNC(=O)c1cc(C(=O)NCCCOC)ncc1","spectrum_id":"CCMSLIB00016215363","spectrum_index":3730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"139191-80-3","exact_mass":305.152,"inchikey":"SBUFZXRNKJQHLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.16,"smiles":"CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O","spectrum_id":"CCMSLIB00016215364","spectrum_index":3731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"851723-84-7","exact_mass":348.128,"inchikey":"FATGTHLOZSXOBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.135,"smiles":"Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O","spectrum_id":"CCMSLIB00016215365","spectrum_index":3732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adrogolide","exact_mass":399.151,"inchikey":"KTEBZVJGMARTOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.158,"smiles":"CCCc1cc2c(CNC3CCc4cc(OC(C)=O)c(OC(C)=O)cc4C23)s1","spectrum_id":"CCMSLIB00016215366","spectrum_index":3733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163028","exact_mass":478.196,"inchikey":"MCZFNLTYIHTJSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.204,"smiles":"COCC(C)Oc1cc(C(=O)Nc2cnc(C)nc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1","spectrum_id":"CCMSLIB00016215367","spectrum_index":3734},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retosiban","exact_mass":494.253,"inchikey":"PLVGDGRBPMVYPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.242,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1","spectrum_id":"CCMSLIB00016215368","spectrum_index":3735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retosiban","exact_mass":494.253,"inchikey":"PLVGDGRBPMVYPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.26,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1","spectrum_id":"CCMSLIB00016215369","spectrum_index":3736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edicotinib","exact_mass":461.279,"inchikey":"BNVPFDRNGHMRJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.287,"smiles":"CC1(C)CC=C(c2c(NC(=O)c3ncc(C#N)[nH]3)ccc(C3CC(C)(C)OC(C)(C)C3)n2)CC1","spectrum_id":"CCMSLIB00016215370","spectrum_index":3737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spongosine","exact_mass":297.11,"inchikey":"AJACDNCVEGIBNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.117,"smiles":"COc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1","spectrum_id":"CCMSLIB00016215371","spectrum_index":3738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tofacitinib","exact_mass":312.172,"inchikey":"UJLAWZDWDVHWOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.18,"smiles":"CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1","spectrum_id":"CCMSLIB00016215372","spectrum_index":3739},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Galunisertib","exact_mass":369.16,"inchikey":"IVRXNBXKWIJUQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.15,"smiles":"Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1","spectrum_id":"CCMSLIB00016215373","spectrum_index":3740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Galunisertib","exact_mass":369.161,"inchikey":"IVRXNBXKWIJUQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.169,"smiles":"Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1","spectrum_id":"CCMSLIB00016215374","spectrum_index":3741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15656174","exact_mass":342.118,"inchikey":"YMFIMTJNSGCVCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.125,"smiles":"CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1","spectrum_id":"CCMSLIB00016215375","spectrum_index":3742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chidamide","exact_mass":390.15,"inchikey":"WXHHICFWKXDFOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.158,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)cc(F)cc1","spectrum_id":"CCMSLIB00016215376","spectrum_index":3743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"omeprazole","exact_mass":345.116,"inchikey":"SUBDBMMJDZJVOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.124,"smiles":"COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1","spectrum_id":"CCMSLIB00016215377","spectrum_index":3744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"risperidone","exact_mass":410.213,"inchikey":"RAPZEAPATHNIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.221,"smiles":"Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1","spectrum_id":"CCMSLIB00016215378","spectrum_index":3745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Galunisertib","exact_mass":369.16,"inchikey":"IVRXNBXKWIJUQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.167,"smiles":"Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1","spectrum_id":"CCMSLIB00016215379","spectrum_index":3746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-Keto-dehydroepiandrosterone","exact_mass":302.188,"inchikey":"KPRGOTLNGIBVFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC12CCC3C(C(=O)C=C4CC(O)CCC43C)C1CCC2=O","spectrum_id":"CCMSLIB00016215380","spectrum_index":3747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxatomide","exact_mass":426.242,"inchikey":"BAINIUMDFURPJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.25,"smiles":"O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016215381","spectrum_index":3748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clomipramine","exact_mass":314.155,"inchikey":"GDLIGKIOYRNHDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.163,"smiles":"CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016215382","spectrum_index":3749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163500","exact_mass":552.16,"inchikey":"LMEXEZAEHUJVGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.168,"smiles":"COc1c(N2CCC(OC(=O)C(N)C(C)C)C2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1","spectrum_id":"CCMSLIB00016215383","spectrum_index":3750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUMIZOLE","exact_mass":348.109,"inchikey":"OPYFPDBMMYUPME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.117,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)[nH]c(C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016215384","spectrum_index":3751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PX20606 trans racemate","exact_mass":553.061,"inchikey":"XBUXXJUEBFDQHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.069,"smiles":"O=C(O)c1ccc(C2CC2c2c(Cl)cc(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)cc2)cc1","spectrum_id":"CCMSLIB00016215385","spectrum_index":3752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spongosine","exact_mass":297.108,"inchikey":"AJACDNCVEGIBNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.116,"smiles":"COc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1","spectrum_id":"CCMSLIB00016215386","spectrum_index":3753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tofacitinib","exact_mass":312.171,"inchikey":"UJLAWZDWDVHWOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.179,"smiles":"CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1","spectrum_id":"CCMSLIB00016215388","spectrum_index":3754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15656174","exact_mass":342.115,"inchikey":"YMFIMTJNSGCVCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.123,"smiles":"CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1","spectrum_id":"CCMSLIB00016215389","spectrum_index":3755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chidamide","exact_mass":390.149,"inchikey":"WXHHICFWKXDFOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.157,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)cc(F)cc1","spectrum_id":"CCMSLIB00016215390","spectrum_index":3756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"risperidone","exact_mass":410.212,"inchikey":"RAPZEAPATHNIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.22,"smiles":"Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1","spectrum_id":"CCMSLIB00016215391","spectrum_index":3757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETC-159","exact_mass":391.14,"inchikey":"QTRXIFVSTWXRJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.147,"smiles":"Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016215392","spectrum_index":3758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dihydroergocryptine","exact_mass":577.326,"inchikey":"PBUNVLRHZGSROC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.334,"smiles":"CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5c6c(c[nH]c6ccc5)CC4N(C)C3)(C(C)C)C(=O)N12","spectrum_id":"CCMSLIB00016215393","spectrum_index":3759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9923868","exact_mass":367.153,"inchikey":"FEABXCREHFVJCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.161,"smiles":"CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2","spectrum_id":"CCMSLIB00016215394","spectrum_index":3760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"136609-53-5","exact_mass":432.198,"inchikey":"POQMHHDKXWTFHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.206,"smiles":"Cc1nn(CCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1","spectrum_id":"CCMSLIB00016215395","spectrum_index":3761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TBC-3711","exact_mass":447.092,"inchikey":"IAYNHDZSSDUYHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.1,"smiles":"CC(=O)c1cc(C)cc(C)c1NC(=O)c1c(S(=O)(=O)Nc2c(C)c(C)no2)ccs1","spectrum_id":"CCMSLIB00016215398","spectrum_index":3762},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TBC-3711","exact_mass":447.092,"inchikey":"IAYNHDZSSDUYHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.082,"smiles":"CC(=O)c1cc(C)cc(C)c1NC(=O)c1c(S(=O)(=O)Nc2c(C)c(C)no2)ccs1","spectrum_id":"CCMSLIB00016215399","spectrum_index":3763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.36,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016215400","spectrum_index":3764},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.342,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016215401","spectrum_index":3765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fpl 59257","exact_mass":510.225,"inchikey":"BBCHUVZBELDRPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.233,"smiles":"CCCc1c(OCCCOc2c(CCC)c3c(cc2)c(=O)cc(CCC(=O)O)o3)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215402","spectrum_index":3766},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fpl 59257","exact_mass":510.225,"inchikey":"BBCHUVZBELDRPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.215,"smiles":"CCCc1c(OCCCOc2c(CCC)c3c(cc2)c(=O)cc(CCC(=O)O)o3)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215403","spectrum_index":3767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tofacitinib","exact_mass":312.17,"inchikey":"UJLAWZDWDVHWOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.178,"smiles":"CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1","spectrum_id":"CCMSLIB00016215404","spectrum_index":3768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Galunisertib","exact_mass":369.16,"inchikey":"IVRXNBXKWIJUQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.167,"smiles":"Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1","spectrum_id":"CCMSLIB00016215405","spectrum_index":3769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-Keto-dehydroepiandrosterone","exact_mass":302.188,"inchikey":"KPRGOTLNGIBVFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC12CCC3C(C(=O)C=C4CC(O)CCC43C)C1CCC2=O","spectrum_id":"CCMSLIB00016215406","spectrum_index":3770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Timofibrate","exact_mass":329.049,"inchikey":"QSNOWCXXECLALL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.056,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSCC1C(=O)O","spectrum_id":"CCMSLIB00016215407","spectrum_index":3771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163500","exact_mass":552.16,"inchikey":"LMEXEZAEHUJVGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.168,"smiles":"COc1c(N2CCC(OC(=O)C(N)C(C)C)C2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1","spectrum_id":"CCMSLIB00016215408","spectrum_index":3772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUMIZOLE","exact_mass":348.108,"inchikey":"OPYFPDBMMYUPME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.116,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)[nH]c(C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016215409","spectrum_index":3773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PX20606 trans racemate","exact_mass":553.061,"inchikey":"XBUXXJUEBFDQHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.069,"smiles":"O=C(O)c1ccc(C2CC2c2c(Cl)cc(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)cc2)cc1","spectrum_id":"CCMSLIB00016215410","spectrum_index":3774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spongosine","exact_mass":297.107,"inchikey":"AJACDNCVEGIBNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.115,"smiles":"COc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1","spectrum_id":"CCMSLIB00016215411","spectrum_index":3775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15656174","exact_mass":342.115,"inchikey":"YMFIMTJNSGCVCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.123,"smiles":"CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1","spectrum_id":"CCMSLIB00016215412","spectrum_index":3776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chidamide","exact_mass":390.15,"inchikey":"WXHHICFWKXDFOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.157,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)cc(F)cc1","spectrum_id":"CCMSLIB00016215413","spectrum_index":3777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"risperidone","exact_mass":410.213,"inchikey":"RAPZEAPATHNIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.221,"smiles":"Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1","spectrum_id":"CCMSLIB00016215414","spectrum_index":3778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETC-159","exact_mass":391.139,"inchikey":"QTRXIFVSTWXRJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.147,"smiles":"Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016215415","spectrum_index":3779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dihydroergocryptine","exact_mass":577.327,"inchikey":"PBUNVLRHZGSROC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.335,"smiles":"CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5c6c(c[nH]c6ccc5)CC4N(C)C3)(C(C)C)C(=O)N12","spectrum_id":"CCMSLIB00016215416","spectrum_index":3780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxatomide","exact_mass":426.243,"inchikey":"BAINIUMDFURPJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.25,"smiles":"O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016215417","spectrum_index":3781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clomipramine","exact_mass":314.155,"inchikey":"GDLIGKIOYRNHDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.163,"smiles":"CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016215418","spectrum_index":3782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9923868","exact_mass":367.153,"inchikey":"FEABXCREHFVJCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.161,"smiles":"CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2","spectrum_id":"CCMSLIB00016215419","spectrum_index":3783},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9923868","exact_mass":367.153,"inchikey":"FEABXCREHFVJCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.143,"smiles":"CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2","spectrum_id":"CCMSLIB00016215420","spectrum_index":3784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"136609-53-5","exact_mass":432.199,"inchikey":"POQMHHDKXWTFHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.207,"smiles":"Cc1nn(CCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1","spectrum_id":"CCMSLIB00016215421","spectrum_index":3785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TBC-3711","exact_mass":447.092,"inchikey":"IAYNHDZSSDUYHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.1,"smiles":"CC(=O)c1cc(C)cc(C)c1NC(=O)c1c(S(=O)(=O)Nc2c(C)c(C)no2)ccs1","spectrum_id":"CCMSLIB00016215423","spectrum_index":3786},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TBC-3711","exact_mass":447.092,"inchikey":"IAYNHDZSSDUYHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.082,"smiles":"CC(=O)c1cc(C)cc(C)c1NC(=O)c1c(S(=O)(=O)Nc2c(C)c(C)no2)ccs1","spectrum_id":"CCMSLIB00016215424","spectrum_index":3787},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.342,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016215426","spectrum_index":3788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.36,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016215427","spectrum_index":3789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"omeprazole","exact_mass":345.111,"inchikey":"SUBDBMMJDZJVOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.118,"smiles":"COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1","spectrum_id":"CCMSLIB00016215428","spectrum_index":3790},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"omeprazole","exact_mass":345.111,"inchikey":"SUBDBMMJDZJVOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.1,"smiles":"COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1","spectrum_id":"CCMSLIB00016215429","spectrum_index":3791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fpl 59257","exact_mass":510.226,"inchikey":"BBCHUVZBELDRPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.234,"smiles":"CCCc1c(OCCCOc2c(CCC)c3c(cc2)c(=O)cc(CCC(=O)O)o3)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215430","spectrum_index":3792},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fpl 59257","exact_mass":510.226,"inchikey":"BBCHUVZBELDRPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.216,"smiles":"CCCc1c(OCCCOc2c(CCC)c3c(cc2)c(=O)cc(CCC(=O)O)o3)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215431","spectrum_index":3793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"homoharringtonine","exact_mass":545.265,"inchikey":"HYFHYPWGAURHIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.273,"smiles":"COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016215432","spectrum_index":3794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sipoglitazar","exact_mass":463.157,"inchikey":"SRFCAWATPLCLMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.165,"smiles":"CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O","spectrum_id":"CCMSLIB00016215433","spectrum_index":3795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"homoharringtonine","exact_mass":545.263,"inchikey":"HYFHYPWGAURHIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.271,"smiles":"COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016215434","spectrum_index":3796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosutinib","exact_mass":529.164,"inchikey":"UBPYILGKFZZVDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.172,"smiles":"COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1","spectrum_id":"CCMSLIB00016215435","spectrum_index":3797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK1059615","exact_mass":333.058,"inchikey":"QDITZBLZQQZVEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.066,"smiles":"O=C1NC(=O)C(=Cc2cc3c(-c4ccncc4)ccnc3cc2)S1","spectrum_id":"CCMSLIB00016215436","spectrum_index":3798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTM-1086","exact_mass":367.172,"inchikey":"YGOYABDTPZVXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.18,"smiles":"CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1","spectrum_id":"CCMSLIB00016215437","spectrum_index":3799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S1RA","exact_mass":337.18,"inchikey":"DGPGXHRHNRYVDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.187,"smiles":"Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016215438","spectrum_index":3800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"69121-82-0","exact_mass":345.186,"inchikey":"QXEUTSONLCRQHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.194,"smiles":"CC(C)(C)NCc1c(O)c(-c2ccc(Cl)cc2)cc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016215439","spectrum_index":3801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.184,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.192,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016215440","spectrum_index":3802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linezolid","exact_mass":337.144,"inchikey":"TYZROVQLWOKYKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.152,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016215441","spectrum_index":3803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prulifloxacin","exact_mass":461.106,"inchikey":"PWNMXPDKBYZCOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.114,"smiles":"Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1","spectrum_id":"CCMSLIB00016215442","spectrum_index":3804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143918-77-8","exact_mass":298.205,"inchikey":"OAPKLRKDZATNCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.213,"smiles":"CCCN(CCC)C1CCc2c(C1)c(-c1ccno1)ccc2","spectrum_id":"CCMSLIB00016215443","spectrum_index":3805},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9051967","exact_mass":556.281,"inchikey":"LJYNSQPCSIYXIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.271,"smiles":"COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016215444","spectrum_index":3806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9051967","exact_mass":556.281,"inchikey":"LJYNSQPCSIYXIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.289,"smiles":"COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016215445","spectrum_index":3807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL136936","exact_mass":382.172,"inchikey":"BXLSCEOVEPCFSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.18,"smiles":"COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1","spectrum_id":"CCMSLIB00016215446","spectrum_index":3808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131614-02-3","exact_mass":451.124,"inchikey":"JEQVYSUCZLYBRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.132,"smiles":"Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12","spectrum_id":"CCMSLIB00016215447","spectrum_index":3809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.185,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.193,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016215449","spectrum_index":3810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.192,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016215450","spectrum_index":3811},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Z-Lvg-chn2","exact_mass":445.233,"inchikey":"KRMMQWXJLDORCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.223,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C","spectrum_id":"CCMSLIB00016215452","spectrum_index":3812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mavatrep","exact_mass":422.162,"inchikey":"ORDHXXHTBUZRCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.169,"smiles":"CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(C=Cc1ccc(C(F)(F)F)cc1)[nH]2","spectrum_id":"CCMSLIB00016215453","spectrum_index":3813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1133819-87-0","exact_mass":371.083,"inchikey":"YAUMOGALQJYOJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.091,"smiles":"COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1","spectrum_id":"CCMSLIB00016215455","spectrum_index":3814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"REBASTINIB","exact_mass":553.224,"inchikey":"WVXNSAVVKYZVOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.232,"smiles":"CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1","spectrum_id":"CCMSLIB00016215456","spectrum_index":3815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALFADOLONE (aDOLONE) ACETATE, BP STANDARD","exact_mass":390.241,"inchikey":"QRJOQYLXZPQQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.249,"smiles":"CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C","spectrum_id":"CCMSLIB00016215457","spectrum_index":3816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sipoglitazar","exact_mass":463.158,"inchikey":"SRFCAWATPLCLMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.165,"smiles":"CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O","spectrum_id":"CCMSLIB00016215458","spectrum_index":3817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Karenitecin","exact_mass":448.182,"inchikey":"POADTFBBIXOWFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.19,"smiles":"CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O","spectrum_id":"CCMSLIB00016215459","spectrum_index":3818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.173,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.181,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016215461","spectrum_index":3819},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcetrapib","exact_mass":389.239,"inchikey":"YZQLWPMZQVHJED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.228,"smiles":"CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1","spectrum_id":"CCMSLIB00016215462","spectrum_index":3820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcetrapib","exact_mass":389.239,"inchikey":"YZQLWPMZQVHJED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.246,"smiles":"CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1","spectrum_id":"CCMSLIB00016215463","spectrum_index":3821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"homoharringtonine","exact_mass":545.263,"inchikey":"HYFHYPWGAURHIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.27,"smiles":"COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016215464","spectrum_index":3822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTM-1086","exact_mass":367.172,"inchikey":"YGOYABDTPZVXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.18,"smiles":"CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1","spectrum_id":"CCMSLIB00016215466","spectrum_index":3823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143918-77-8","exact_mass":298.205,"inchikey":"OAPKLRKDZATNCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.212,"smiles":"CCCN(CCC)C1CCc2c(C1)c(-c1ccno1)ccc2","spectrum_id":"CCMSLIB00016215467","spectrum_index":3824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S1RA","exact_mass":337.179,"inchikey":"DGPGXHRHNRYVDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.187,"smiles":"Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016215468","spectrum_index":3825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"69121-82-0","exact_mass":345.186,"inchikey":"QXEUTSONLCRQHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.194,"smiles":"CC(C)(C)NCc1c(O)c(-c2ccc(Cl)cc2)cc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016215469","spectrum_index":3826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sipoglitazar","exact_mass":463.157,"inchikey":"SRFCAWATPLCLMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.165,"smiles":"CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O","spectrum_id":"CCMSLIB00016215470","spectrum_index":3827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.185,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.192,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016215471","spectrum_index":3828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosutinib","exact_mass":529.165,"inchikey":"UBPYILGKFZZVDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.173,"smiles":"COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1","spectrum_id":"CCMSLIB00016215472","spectrum_index":3829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linezolid","exact_mass":337.144,"inchikey":"TYZROVQLWOKYKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.152,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016215473","spectrum_index":3830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prulifloxacin","exact_mass":461.104,"inchikey":"PWNMXPDKBYZCOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.112,"smiles":"Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1","spectrum_id":"CCMSLIB00016215475","spectrum_index":3831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9051967","exact_mass":556.28,"inchikey":"LJYNSQPCSIYXIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.288,"smiles":"COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016215476","spectrum_index":3832},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9051967","exact_mass":556.28,"inchikey":"LJYNSQPCSIYXIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.27,"smiles":"COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016215477","spectrum_index":3833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL136936","exact_mass":382.172,"inchikey":"BXLSCEOVEPCFSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.18,"smiles":"COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1","spectrum_id":"CCMSLIB00016215478","spectrum_index":3834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131614-02-3","exact_mass":451.124,"inchikey":"JEQVYSUCZLYBRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.131,"smiles":"Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12","spectrum_id":"CCMSLIB00016215479","spectrum_index":3835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.185,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.193,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016215480","spectrum_index":3836},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.185,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.175,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016215481","spectrum_index":3837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.191,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016215482","spectrum_index":3838},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Z-Lvg-chn2","exact_mass":445.232,"inchikey":"KRMMQWXJLDORCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.222,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C","spectrum_id":"CCMSLIB00016215483","spectrum_index":3839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mavatrep","exact_mass":422.161,"inchikey":"ORDHXXHTBUZRCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.169,"smiles":"CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(C=Cc1ccc(C(F)(F)F)cc1)[nH]2","spectrum_id":"CCMSLIB00016215484","spectrum_index":3840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1133819-87-0","exact_mass":371.083,"inchikey":"YAUMOGALQJYOJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.091,"smiles":"COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1","spectrum_id":"CCMSLIB00016215485","spectrum_index":3841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"REBASTINIB","exact_mass":553.223,"inchikey":"WVXNSAVVKYZVOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.231,"smiles":"CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1","spectrum_id":"CCMSLIB00016215486","spectrum_index":3842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALFADOLONE (aDOLONE) ACETATE, BP STANDARD","exact_mass":390.241,"inchikey":"QRJOQYLXZPQQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.248,"smiles":"CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C","spectrum_id":"CCMSLIB00016215487","spectrum_index":3843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Karenitecin","exact_mass":448.182,"inchikey":"POADTFBBIXOWFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.189,"smiles":"CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O","spectrum_id":"CCMSLIB00016215488","spectrum_index":3844},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.173,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.163,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016215489","spectrum_index":3845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.173,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.181,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016215490","spectrum_index":3846},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcetrapib","exact_mass":389.239,"inchikey":"YZQLWPMZQVHJED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.228,"smiles":"CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1","spectrum_id":"CCMSLIB00016215491","spectrum_index":3847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcetrapib","exact_mass":389.239,"inchikey":"YZQLWPMZQVHJED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.246,"smiles":"CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1","spectrum_id":"CCMSLIB00016215492","spectrum_index":3848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.184,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.192,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016215493","spectrum_index":3849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosutinib","exact_mass":529.165,"inchikey":"UBPYILGKFZZVDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.173,"smiles":"COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1","spectrum_id":"CCMSLIB00016215494","spectrum_index":3850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK1059615","exact_mass":333.057,"inchikey":"QDITZBLZQQZVEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.065,"smiles":"O=C1NC(=O)C(=Cc2cc3c(-c4ccncc4)ccnc3cc2)S1","spectrum_id":"CCMSLIB00016215495","spectrum_index":3851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTM-1086","exact_mass":367.172,"inchikey":"YGOYABDTPZVXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.18,"smiles":"CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1","spectrum_id":"CCMSLIB00016215496","spectrum_index":3852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143918-77-8","exact_mass":298.205,"inchikey":"OAPKLRKDZATNCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.213,"smiles":"CCCN(CCC)C1CCc2c(C1)c(-c1ccno1)ccc2","spectrum_id":"CCMSLIB00016215497","spectrum_index":3853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S1RA","exact_mass":337.179,"inchikey":"DGPGXHRHNRYVDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.187,"smiles":"Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016215498","spectrum_index":3854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"69121-82-0","exact_mass":345.186,"inchikey":"QXEUTSONLCRQHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.194,"smiles":"CC(C)(C)NCc1c(O)c(-c2ccc(Cl)cc2)cc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016215499","spectrum_index":3855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"homoharringtonine","exact_mass":545.263,"inchikey":"HYFHYPWGAURHIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.271,"smiles":"COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016215500","spectrum_index":3856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linezolid","exact_mass":337.144,"inchikey":"TYZROVQLWOKYKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.152,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016215502","spectrum_index":3857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prulifloxacin","exact_mass":461.105,"inchikey":"PWNMXPDKBYZCOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.113,"smiles":"Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1","spectrum_id":"CCMSLIB00016215503","spectrum_index":3858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9051967","exact_mass":556.28,"inchikey":"LJYNSQPCSIYXIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.288,"smiles":"COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016215504","spectrum_index":3859},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9051967","exact_mass":556.28,"inchikey":"LJYNSQPCSIYXIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.27,"smiles":"COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016215505","spectrum_index":3860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL136936","exact_mass":382.171,"inchikey":"BXLSCEOVEPCFSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.179,"smiles":"COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1","spectrum_id":"CCMSLIB00016215506","spectrum_index":3861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131614-02-3","exact_mass":451.123,"inchikey":"JEQVYSUCZLYBRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.131,"smiles":"Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12","spectrum_id":"CCMSLIB00016215507","spectrum_index":3862},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.185,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.175,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016215508","spectrum_index":3863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.185,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.193,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016215509","spectrum_index":3864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.192,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016215510","spectrum_index":3865},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Z-Lvg-chn2","exact_mass":445.232,"inchikey":"KRMMQWXJLDORCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.222,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C","spectrum_id":"CCMSLIB00016215511","spectrum_index":3866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mavatrep","exact_mass":422.161,"inchikey":"ORDHXXHTBUZRCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.168,"smiles":"CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(C=Cc1ccc(C(F)(F)F)cc1)[nH]2","spectrum_id":"CCMSLIB00016215512","spectrum_index":3867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1133819-87-0","exact_mass":371.083,"inchikey":"YAUMOGALQJYOJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.09,"smiles":"COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1","spectrum_id":"CCMSLIB00016215513","spectrum_index":3868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"REBASTINIB","exact_mass":553.225,"inchikey":"WVXNSAVVKYZVOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.232,"smiles":"CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1","spectrum_id":"CCMSLIB00016215514","spectrum_index":3869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALFADOLONE (aDOLONE) ACETATE, BP STANDARD","exact_mass":390.24,"inchikey":"QRJOQYLXZPQQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.248,"smiles":"CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C","spectrum_id":"CCMSLIB00016215516","spectrum_index":3870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sipoglitazar","exact_mass":463.156,"inchikey":"SRFCAWATPLCLMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.164,"smiles":"CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O","spectrum_id":"CCMSLIB00016215517","spectrum_index":3871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Karenitecin","exact_mass":448.182,"inchikey":"POADTFBBIXOWFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.19,"smiles":"CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O","spectrum_id":"CCMSLIB00016215518","spectrum_index":3872},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.173,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.163,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016215519","spectrum_index":3873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.173,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.181,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016215520","spectrum_index":3874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcetrapib","exact_mass":389.238,"inchikey":"YZQLWPMZQVHJED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.246,"smiles":"CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1","spectrum_id":"CCMSLIB00016215521","spectrum_index":3875},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcetrapib","exact_mass":389.238,"inchikey":"YZQLWPMZQVHJED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.228,"smiles":"CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1","spectrum_id":"CCMSLIB00016215522","spectrum_index":3876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosutinib","exact_mass":529.165,"inchikey":"UBPYILGKFZZVDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.173,"smiles":"COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1","spectrum_id":"CCMSLIB00016215523","spectrum_index":3877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTM-1086","exact_mass":367.172,"inchikey":"YGOYABDTPZVXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.18,"smiles":"CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1","spectrum_id":"CCMSLIB00016215524","spectrum_index":3878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143918-77-8","exact_mass":298.205,"inchikey":"OAPKLRKDZATNCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.213,"smiles":"CCCN(CCC)C1CCc2c(C1)c(-c1ccno1)ccc2","spectrum_id":"CCMSLIB00016215525","spectrum_index":3879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S1RA","exact_mass":337.18,"inchikey":"DGPGXHRHNRYVDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.187,"smiles":"Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016215526","spectrum_index":3880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"69121-82-0","exact_mass":345.187,"inchikey":"QXEUTSONLCRQHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.195,"smiles":"CC(C)(C)NCc1c(O)c(-c2ccc(Cl)cc2)cc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016215527","spectrum_index":3881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"homoharringtonine","exact_mass":545.263,"inchikey":"HYFHYPWGAURHIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.271,"smiles":"COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016215528","spectrum_index":3882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.185,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.193,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016215529","spectrum_index":3883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linezolid","exact_mass":337.144,"inchikey":"TYZROVQLWOKYKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.152,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016215531","spectrum_index":3884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK1059615","exact_mass":333.058,"inchikey":"QDITZBLZQQZVEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.065,"smiles":"O=C1NC(=O)C(=Cc2cc3c(-c4ccncc4)ccnc3cc2)S1","spectrum_id":"CCMSLIB00016215532","spectrum_index":3885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prulifloxacin","exact_mass":461.106,"inchikey":"PWNMXPDKBYZCOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.114,"smiles":"Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1","spectrum_id":"CCMSLIB00016215533","spectrum_index":3886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9051967","exact_mass":556.28,"inchikey":"LJYNSQPCSIYXIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.288,"smiles":"COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016215534","spectrum_index":3887},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9051967","exact_mass":556.28,"inchikey":"LJYNSQPCSIYXIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.27,"smiles":"COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016215535","spectrum_index":3888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL136936","exact_mass":382.173,"inchikey":"BXLSCEOVEPCFSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.181,"smiles":"COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1","spectrum_id":"CCMSLIB00016215536","spectrum_index":3889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131614-02-3","exact_mass":451.124,"inchikey":"JEQVYSUCZLYBRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.132,"smiles":"Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12","spectrum_id":"CCMSLIB00016215537","spectrum_index":3890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.185,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.193,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016215538","spectrum_index":3891},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.185,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.175,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016215539","spectrum_index":3892},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"122199-02-4","exact_mass":339.124,"inchikey":"KLHGVVMGPFOGGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.088,"smiles":"CCOC(=O)CCc1c(C(=O)CCCNC(C)=O)ccc(Cl)c1","spectrum_id":"CCMSLIB00016215540","spectrum_index":3893},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"122199-02-4","exact_mass":339.124,"inchikey":"KLHGVVMGPFOGGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.114,"smiles":"CCOC(=O)CCc1c(C(=O)CCCNC(C)=O)ccc(Cl)c1","spectrum_id":"CCMSLIB00016215541","spectrum_index":3894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"122199-02-4","exact_mass":339.124,"inchikey":"KLHGVVMGPFOGGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.132,"smiles":"CCOC(=O)CCc1c(C(=O)CCCNC(C)=O)ccc(Cl)c1","spectrum_id":"CCMSLIB00016215542","spectrum_index":3895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.191,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016215543","spectrum_index":3896},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Z-Lvg-chn2","exact_mass":445.233,"inchikey":"KRMMQWXJLDORCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.223,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C","spectrum_id":"CCMSLIB00016215545","spectrum_index":3897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mavatrep","exact_mass":422.162,"inchikey":"ORDHXXHTBUZRCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.169,"smiles":"CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(C=Cc1ccc(C(F)(F)F)cc1)[nH]2","spectrum_id":"CCMSLIB00016215546","spectrum_index":3898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1133819-87-0","exact_mass":371.083,"inchikey":"YAUMOGALQJYOJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.091,"smiles":"COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1","spectrum_id":"CCMSLIB00016215547","spectrum_index":3899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"REBASTINIB","exact_mass":553.224,"inchikey":"WVXNSAVVKYZVOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.232,"smiles":"CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1","spectrum_id":"CCMSLIB00016215548","spectrum_index":3900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALFADOLONE (aDOLONE) ACETATE, BP STANDARD","exact_mass":390.241,"inchikey":"QRJOQYLXZPQQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.248,"smiles":"CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C","spectrum_id":"CCMSLIB00016215549","spectrum_index":3901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sipoglitazar","exact_mass":463.157,"inchikey":"SRFCAWATPLCLMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.165,"smiles":"CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O","spectrum_id":"CCMSLIB00016215550","spectrum_index":3902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Karenitecin","exact_mass":448.182,"inchikey":"POADTFBBIXOWFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.19,"smiles":"CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O","spectrum_id":"CCMSLIB00016215551","spectrum_index":3903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.174,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.182,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016215552","spectrum_index":3904},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.174,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.164,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016215553","spectrum_index":3905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcetrapib","exact_mass":389.239,"inchikey":"YZQLWPMZQVHJED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.247,"smiles":"CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1","spectrum_id":"CCMSLIB00016215554","spectrum_index":3906},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcetrapib","exact_mass":389.239,"inchikey":"YZQLWPMZQVHJED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.229,"smiles":"CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1","spectrum_id":"CCMSLIB00016215555","spectrum_index":3907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cPrPMEDAP","exact_mass":328.105,"inchikey":"PDHWTDJKKJYOGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.113,"smiles":"Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1","spectrum_id":"CCMSLIB00016215556","spectrum_index":3908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sdz ICT 322","exact_mass":298.132,"inchikey":"NVYPANNIKFKQTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.14,"smiles":"CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12","spectrum_id":"CCMSLIB00016215557","spectrum_index":3909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etheofazine","exact_mass":279.145,"inchikey":"OAQSALGVFQVOGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.153,"smiles":"CCn1c(N=NN(C)C)nc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016215558","spectrum_index":3910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MT-7716 free base","exact_mass":440.222,"inchikey":"PJANMOWVUZBDQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.23,"smiles":"CNC(=O)Cn1c(=O)n(C2CCN(C3Cc4c5c3cccc5ccc4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016215559","spectrum_index":3911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NNC45-0781","exact_mass":415.216,"inchikey":"FEVZKAOFFCUDLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.223,"smiles":"Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2","spectrum_id":"CCMSLIB00016215560","spectrum_index":3912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fevipiprant","exact_mass":426.087,"inchikey":"GFPPXZDRVCSVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.095,"smiles":"Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016215561","spectrum_index":3913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"73694-50-5","exact_mass":357.195,"inchikey":"CSSJMOBIYDNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O","spectrum_id":"CCMSLIB00016215562","spectrum_index":3914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"116686-15-8","exact_mass":341.054,"inchikey":"DIIYLGZNZGPXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.062,"smiles":"CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016215563","spectrum_index":3915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arbidol","exact_mass":476.078,"inchikey":"KCFYEAOKVJSACF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.086,"smiles":"CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12","spectrum_id":"CCMSLIB00016215564","spectrum_index":3916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cancer-Targeting Compound 1","exact_mass":299.073,"inchikey":"OLHKCEIOFAUDPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.081,"smiles":"CC1(C)COC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1","spectrum_id":"CCMSLIB00016215565","spectrum_index":3917},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adelmidrol","exact_mass":274.19,"inchikey":"PAHZPHDAJQIETD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.179,"smiles":"O=C(CCCCCCCC(=O)NCCO)NCCO","spectrum_id":"CCMSLIB00016215566","spectrum_index":3918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adelmidrol","exact_mass":274.19,"inchikey":"PAHZPHDAJQIETD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.198,"smiles":"O=C(CCCCCCCC(=O)NCCO)NCCO","spectrum_id":"CCMSLIB00016215567","spectrum_index":3919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzquinamide","exact_mass":404.232,"inchikey":"JSZILQVIPPROJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.24,"smiles":"CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O","spectrum_id":"CCMSLIB00016215568","spectrum_index":3920},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzquinamide","exact_mass":404.232,"inchikey":"JSZILQVIPPROJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.222,"smiles":"CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O","spectrum_id":"CCMSLIB00016215569","spectrum_index":3921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fanapanel","exact_mass":409.066,"inchikey":"WZMQMKNCWDCCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.074,"smiles":"O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O","spectrum_id":"CCMSLIB00016215571","spectrum_index":3922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mepixanox","exact_mass":323.153,"inchikey":"PYSOHOOUXFWCFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.161,"smiles":"COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1ccccc1o2","spectrum_id":"CCMSLIB00016215572","spectrum_index":3923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL18872","exact_mass":502.27,"inchikey":"RVAXPKJGCHKWJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.278,"smiles":"Cc1c(CC(NC(=O)C(Cc2c(C)[nH]c3ccccc23)NC(=O)C(C)(C)N)C(N)=O)c2ccccc2[nH]1","spectrum_id":"CCMSLIB00016215574","spectrum_index":3924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1210608-43-7","exact_mass":440.183,"inchikey":"VRQXRVAKPDCRCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.191,"smiles":"CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1","spectrum_id":"CCMSLIB00016215575","spectrum_index":3925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voxelotor","exact_mass":337.143,"inchikey":"FWCVZAQENIZVMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.151,"smiles":"CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1","spectrum_id":"CCMSLIB00016215576","spectrum_index":3926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BGC-20-1531 (free base)","exact_mass":492.136,"inchikey":"IXDVRRPNWPOPGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.144,"smiles":"COc1cnc(-c2ccc(OCc3c(C)oc(C(=O)NS(=O)(=O)c4ccccc4C)c3)cc2)cc1","spectrum_id":"CCMSLIB00016215577","spectrum_index":3927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138046-43-2","exact_mass":452.283,"inchikey":"FMLJREWZCZHGGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.291,"smiles":"Cc1cc(C)c(NC(=O)N(Cc2cc3c(cc2)-c2ccccc2C3)C2CCCCCC2)c(C)c1","spectrum_id":"CCMSLIB00016215578","spectrum_index":3928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cPrPMEDAP","exact_mass":328.105,"inchikey":"PDHWTDJKKJYOGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.113,"smiles":"Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1","spectrum_id":"CCMSLIB00016215579","spectrum_index":3929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mopidralazine","exact_mass":273.159,"inchikey":"JBVCSNJKVNKDHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.167,"smiles":"Cc1ccc(C)n1Nc1nnc(N2CCOCC2)cc1","spectrum_id":"CCMSLIB00016215580","spectrum_index":3930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sdz ICT 322","exact_mass":298.132,"inchikey":"NVYPANNIKFKQTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.139,"smiles":"CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12","spectrum_id":"CCMSLIB00016215581","spectrum_index":3931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etheofazine","exact_mass":279.144,"inchikey":"OAQSALGVFQVOGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.152,"smiles":"CCn1c(N=NN(C)C)nc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016215582","spectrum_index":3932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NNC45-0781","exact_mass":415.215,"inchikey":"FEVZKAOFFCUDLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.223,"smiles":"Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2","spectrum_id":"CCMSLIB00016215583","spectrum_index":3933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fevipiprant","exact_mass":426.086,"inchikey":"GFPPXZDRVCSVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.094,"smiles":"Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016215584","spectrum_index":3934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"73694-50-5","exact_mass":357.194,"inchikey":"CSSJMOBIYDNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O","spectrum_id":"CCMSLIB00016215585","spectrum_index":3935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"116686-15-8","exact_mass":341.054,"inchikey":"DIIYLGZNZGPXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.061,"smiles":"CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016215586","spectrum_index":3936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arbidol","exact_mass":476.077,"inchikey":"KCFYEAOKVJSACF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.085,"smiles":"CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12","spectrum_id":"CCMSLIB00016215587","spectrum_index":3937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cancer-Targeting Compound 1","exact_mass":299.073,"inchikey":"OLHKCEIOFAUDPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.08,"smiles":"CC1(C)COC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1","spectrum_id":"CCMSLIB00016215588","spectrum_index":3938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adelmidrol","exact_mass":274.189,"inchikey":"PAHZPHDAJQIETD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.197,"smiles":"O=C(CCCCCCCC(=O)NCCO)NCCO","spectrum_id":"CCMSLIB00016215589","spectrum_index":3939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzquinamide","exact_mass":404.231,"inchikey":"JSZILQVIPPROJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.239,"smiles":"CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O","spectrum_id":"CCMSLIB00016215590","spectrum_index":3940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fanapanel","exact_mass":409.065,"inchikey":"WZMQMKNCWDCCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.073,"smiles":"O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O","spectrum_id":"CCMSLIB00016215591","spectrum_index":3941},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fanapanel","exact_mass":409.065,"inchikey":"WZMQMKNCWDCCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.055,"smiles":"O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O","spectrum_id":"CCMSLIB00016215592","spectrum_index":3942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mepixanox","exact_mass":323.153,"inchikey":"PYSOHOOUXFWCFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.161,"smiles":"COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1ccccc1o2","spectrum_id":"CCMSLIB00016215593","spectrum_index":3943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL18872","exact_mass":502.27,"inchikey":"RVAXPKJGCHKWJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.278,"smiles":"Cc1c(CC(NC(=O)C(Cc2c(C)[nH]c3ccccc23)NC(=O)C(C)(C)N)C(N)=O)c2ccccc2[nH]1","spectrum_id":"CCMSLIB00016215594","spectrum_index":3944},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL18872","exact_mass":502.27,"inchikey":"RVAXPKJGCHKWJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.26,"smiles":"Cc1c(CC(NC(=O)C(Cc2c(C)[nH]c3ccccc23)NC(=O)C(C)(C)N)C(N)=O)c2ccccc2[nH]1","spectrum_id":"CCMSLIB00016215595","spectrum_index":3945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1210608-43-7","exact_mass":440.182,"inchikey":"VRQXRVAKPDCRCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.19,"smiles":"CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1","spectrum_id":"CCMSLIB00016215596","spectrum_index":3946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MT-7716 free base","exact_mass":440.222,"inchikey":"PJANMOWVUZBDQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.23,"smiles":"CNC(=O)Cn1c(=O)n(C2CCN(C3Cc4c5c3cccc5ccc4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016215597","spectrum_index":3947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voxelotor","exact_mass":337.142,"inchikey":"FWCVZAQENIZVMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.15,"smiles":"CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1","spectrum_id":"CCMSLIB00016215598","spectrum_index":3948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BGC-20-1531 (free base)","exact_mass":492.136,"inchikey":"IXDVRRPNWPOPGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.144,"smiles":"COc1cnc(-c2ccc(OCc3c(C)oc(C(=O)NS(=O)(=O)c4ccccc4C)c3)cc2)cc1","spectrum_id":"CCMSLIB00016215599","spectrum_index":3949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138046-43-2","exact_mass":452.283,"inchikey":"FMLJREWZCZHGGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.291,"smiles":"Cc1cc(C)c(NC(=O)N(Cc2cc3c(cc2)-c2ccccc2C3)C2CCCCCC2)c(C)c1","spectrum_id":"CCMSLIB00016215600","spectrum_index":3950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cPrPMEDAP","exact_mass":328.104,"inchikey":"PDHWTDJKKJYOGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.112,"smiles":"Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1","spectrum_id":"CCMSLIB00016215601","spectrum_index":3951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sdz ICT 322","exact_mass":298.132,"inchikey":"NVYPANNIKFKQTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.14,"smiles":"CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12","spectrum_id":"CCMSLIB00016215602","spectrum_index":3952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etheofazine","exact_mass":279.144,"inchikey":"OAQSALGVFQVOGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.152,"smiles":"CCn1c(N=NN(C)C)nc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016215603","spectrum_index":3953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NNC45-0781","exact_mass":415.215,"inchikey":"FEVZKAOFFCUDLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.223,"smiles":"Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2","spectrum_id":"CCMSLIB00016215604","spectrum_index":3954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fevipiprant","exact_mass":426.087,"inchikey":"GFPPXZDRVCSVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.094,"smiles":"Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016215605","spectrum_index":3955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"73694-50-5","exact_mass":357.194,"inchikey":"CSSJMOBIYDNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O","spectrum_id":"CCMSLIB00016215606","spectrum_index":3956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"116686-15-8","exact_mass":341.053,"inchikey":"DIIYLGZNZGPXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.061,"smiles":"CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016215607","spectrum_index":3957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arbidol","exact_mass":476.077,"inchikey":"KCFYEAOKVJSACF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.085,"smiles":"CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12","spectrum_id":"CCMSLIB00016215608","spectrum_index":3958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cancer-Targeting Compound 1","exact_mass":299.073,"inchikey":"OLHKCEIOFAUDPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.081,"smiles":"CC1(C)COC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1","spectrum_id":"CCMSLIB00016215609","spectrum_index":3959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adelmidrol","exact_mass":274.189,"inchikey":"PAHZPHDAJQIETD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.197,"smiles":"O=C(CCCCCCCC(=O)NCCO)NCCO","spectrum_id":"CCMSLIB00016215610","spectrum_index":3960},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzquinamide","exact_mass":404.231,"inchikey":"JSZILQVIPPROJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.221,"smiles":"CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O","spectrum_id":"CCMSLIB00016215611","spectrum_index":3961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzquinamide","exact_mass":404.231,"inchikey":"JSZILQVIPPROJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.239,"smiles":"CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O","spectrum_id":"CCMSLIB00016215612","spectrum_index":3962},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fanapanel","exact_mass":409.065,"inchikey":"WZMQMKNCWDCCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.055,"smiles":"O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O","spectrum_id":"CCMSLIB00016215613","spectrum_index":3963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fanapanel","exact_mass":409.065,"inchikey":"WZMQMKNCWDCCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.073,"smiles":"O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O","spectrum_id":"CCMSLIB00016215614","spectrum_index":3964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mepixanox","exact_mass":323.153,"inchikey":"PYSOHOOUXFWCFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.16,"smiles":"COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1ccccc1o2","spectrum_id":"CCMSLIB00016215615","spectrum_index":3965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL18872","exact_mass":502.269,"inchikey":"RVAXPKJGCHKWJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.277,"smiles":"Cc1c(CC(NC(=O)C(Cc2c(C)[nH]c3ccccc23)NC(=O)C(C)(C)N)C(N)=O)c2ccccc2[nH]1","spectrum_id":"CCMSLIB00016215616","spectrum_index":3966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1210608-43-7","exact_mass":440.182,"inchikey":"VRQXRVAKPDCRCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.19,"smiles":"CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1","spectrum_id":"CCMSLIB00016215618","spectrum_index":3967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MT-7716 free base","exact_mass":440.221,"inchikey":"PJANMOWVUZBDQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.229,"smiles":"CNC(=O)Cn1c(=O)n(C2CCN(C3Cc4c5c3cccc5ccc4)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016215619","spectrum_index":3968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voxelotor","exact_mass":337.142,"inchikey":"FWCVZAQENIZVMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.15,"smiles":"CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1","spectrum_id":"CCMSLIB00016215620","spectrum_index":3969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BGC-20-1531 (free base)","exact_mass":492.136,"inchikey":"IXDVRRPNWPOPGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.144,"smiles":"COc1cnc(-c2ccc(OCc3c(C)oc(C(=O)NS(=O)(=O)c4ccccc4C)c3)cc2)cc1","spectrum_id":"CCMSLIB00016215621","spectrum_index":3970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sergolexole","exact_mass":424.28,"inchikey":"RJBJIKXTJIZONR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.288,"smiles":"COC1CCC(OC(=O)C2CC3c4c5c(cn(C(C)C)c5ccc4)CC3N(C)C2)CC1","spectrum_id":"CCMSLIB00016215622","spectrum_index":3971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138046-43-2","exact_mass":452.283,"inchikey":"FMLJREWZCZHGGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.29,"smiles":"Cc1cc(C)c(NC(=O)N(Cc2cc3c(cc2)-c2ccccc2C3)C2CCCCCC2)c(C)c1","spectrum_id":"CCMSLIB00016215623","spectrum_index":3972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cadralazine","exact_mass":283.165,"inchikey":"QLTVVOATEHFXLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.172,"smiles":"CCOC(=O)NNc1nnc(N(CC)CC(C)O)cc1","spectrum_id":"CCMSLIB00016215624","spectrum_index":3973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fenoterol","exact_mass":303.148,"inchikey":"LSLYOANBFKQKPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.156,"smiles":"CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1","spectrum_id":"CCMSLIB00016215625","spectrum_index":3974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"128104-27-8","exact_mass":314.124,"inchikey":"QICRNCJSHVCVCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.131,"smiles":"CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016215626","spectrum_index":3975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cariprazine","exact_mass":426.196,"inchikey":"KPWSJANDNDDRMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.204,"smiles":"CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1","spectrum_id":"CCMSLIB00016215627","spectrum_index":3976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7325915","exact_mass":314.2,"inchikey":"LWLXLDYYQYTXME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.208,"smiles":"CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3","spectrum_id":"CCMSLIB00016215628","spectrum_index":3977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iprindole","exact_mass":284.226,"inchikey":"PLIGPBGDXASWPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.233,"smiles":"CN(C)CCCn1c2c(CCCCCC2)c2ccccc21","spectrum_id":"CCMSLIB00016215629","spectrum_index":3978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6773824","exact_mass":410.199,"inchikey":"IZVNOOHIAZYNQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.207,"smiles":"CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(C)c3nccnc23)c1C","spectrum_id":"CCMSLIB00016215630","spectrum_index":3979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ormeloxifene","exact_mass":457.262,"inchikey":"XZEUAXYWNKYKPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.27,"smiles":"COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2","spectrum_id":"CCMSLIB00016215631","spectrum_index":3980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GFJ69DDT2E","exact_mass":673.266,"inchikey":"WBFPRQKPFYYTPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":674.274,"smiles":"CCOC(=O)NCc1coc2c1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)cc2","spectrum_id":"CCMSLIB00016215632","spectrum_index":3981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SX-3228","exact_mass":338.138,"inchikey":"BZLLVTYOOJNQIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.146,"smiles":"COc1nnc(-c2cc3c(CCN(Cc4ccccc4)C3)[nH]c2=O)o1","spectrum_id":"CCMSLIB00016215633","spectrum_index":3982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICI-155387","exact_mass":477.165,"inchikey":"LTKHPMDRMUCUEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.173,"smiles":"C#CCN(Cc1cc2c(cc1)[nH]c(N)nc2=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016215635","spectrum_index":3983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"720691-69-0","exact_mass":377.211,"inchikey":"YFRBKEVUUCQYOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.219,"smiles":"O=C1CCCN1c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1","spectrum_id":"CCMSLIB00016215636","spectrum_index":3984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.205,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.213,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016215637","spectrum_index":3985},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.205,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.195,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016215638","spectrum_index":3986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid","exact_mass":472.183,"inchikey":"HSMMHNBGQLGCBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.191,"smiles":"O=C(O)C1(CN2CCC(COc3noc4c3c(OCC(F)(F)F)ccc4)CC2)CCOCC1","spectrum_id":"CCMSLIB00016215640","spectrum_index":3987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amprenavir","exact_mass":505.225,"inchikey":"YMARZQAQMVYCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.233,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016215641","spectrum_index":3988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1477-57-2","exact_mass":364.029,"inchikey":"FAOMZVDZARKPFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.036,"smiles":"O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl","spectrum_id":"CCMSLIB00016215642","spectrum_index":3989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Esaxerenone","exact_mass":466.118,"inchikey":"NOSNHVJANRODGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.126,"smiles":"Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016215644","spectrum_index":3990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enasidenib","exact_mass":473.14,"inchikey":"DYLUUSLLRIQKOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.148,"smiles":"CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1","spectrum_id":"CCMSLIB00016215645","spectrum_index":3991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one","exact_mass":336.184,"inchikey":"FGKAKPPMUXXDDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.192,"smiles":"COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016215646","spectrum_index":3992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cadralazine","exact_mass":283.165,"inchikey":"QLTVVOATEHFXLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.173,"smiles":"CCOC(=O)NNc1nnc(N(CC)CC(C)O)cc1","spectrum_id":"CCMSLIB00016215648","spectrum_index":3993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fenoterol","exact_mass":303.147,"inchikey":"LSLYOANBFKQKPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1","spectrum_id":"CCMSLIB00016215649","spectrum_index":3994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"128104-27-8","exact_mass":314.123,"inchikey":"QICRNCJSHVCVCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.131,"smiles":"CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016215650","spectrum_index":3995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cariprazine","exact_mass":426.195,"inchikey":"KPWSJANDNDDRMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.203,"smiles":"CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1","spectrum_id":"CCMSLIB00016215651","spectrum_index":3996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7325915","exact_mass":314.199,"inchikey":"LWLXLDYYQYTXME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.207,"smiles":"CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3","spectrum_id":"CCMSLIB00016215652","spectrum_index":3997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iprindole","exact_mass":284.225,"inchikey":"PLIGPBGDXASWPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.233,"smiles":"CN(C)CCCn1c2c(CCCCCC2)c2ccccc21","spectrum_id":"CCMSLIB00016215653","spectrum_index":3998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6773824","exact_mass":410.199,"inchikey":"IZVNOOHIAZYNQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.207,"smiles":"CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(C)c3nccnc23)c1C","spectrum_id":"CCMSLIB00016215654","spectrum_index":3999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GFJ69DDT2E","exact_mass":673.268,"inchikey":"WBFPRQKPFYYTPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":674.275,"smiles":"CCOC(=O)NCc1coc2c1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)cc2","spectrum_id":"CCMSLIB00016215655","spectrum_index":4000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SX-3228","exact_mass":338.138,"inchikey":"BZLLVTYOOJNQIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.146,"smiles":"COc1nnc(-c2cc3c(CCN(Cc4ccccc4)C3)[nH]c2=O)o1","spectrum_id":"CCMSLIB00016215656","spectrum_index":4001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICI-155387","exact_mass":477.165,"inchikey":"LTKHPMDRMUCUEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.172,"smiles":"C#CCN(Cc1cc2c(cc1)[nH]c(N)nc2=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016215658","spectrum_index":4002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"720691-69-0","exact_mass":377.211,"inchikey":"YFRBKEVUUCQYOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.218,"smiles":"O=C1CCCN1c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1","spectrum_id":"CCMSLIB00016215659","spectrum_index":4003},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.203,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.193,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016215660","spectrum_index":4004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.203,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.211,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016215661","spectrum_index":4005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid","exact_mass":472.182,"inchikey":"HSMMHNBGQLGCBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.19,"smiles":"O=C(O)C1(CN2CCC(COc3noc4c3c(OCC(F)(F)F)ccc4)CC2)CCOCC1","spectrum_id":"CCMSLIB00016215662","spectrum_index":4006},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid","exact_mass":472.182,"inchikey":"HSMMHNBGQLGCBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.172,"smiles":"O=C(O)C1(CN2CCC(COc3noc4c3c(OCC(F)(F)F)ccc4)CC2)CCOCC1","spectrum_id":"CCMSLIB00016215663","spectrum_index":4007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amprenavir","exact_mass":505.225,"inchikey":"YMARZQAQMVYCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.232,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016215664","spectrum_index":4008},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amprenavir","exact_mass":505.225,"inchikey":"YMARZQAQMVYCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.214,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016215665","spectrum_index":4009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1477-57-2","exact_mass":364.028,"inchikey":"FAOMZVDZARKPFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.036,"smiles":"O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl","spectrum_id":"CCMSLIB00016215666","spectrum_index":4010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Esaxerenone","exact_mass":466.117,"inchikey":"NOSNHVJANRODGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.125,"smiles":"Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016215667","spectrum_index":4011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enasidenib","exact_mass":473.14,"inchikey":"DYLUUSLLRIQKOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.148,"smiles":"CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1","spectrum_id":"CCMSLIB00016215669","spectrum_index":4012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ormeloxifene","exact_mass":457.262,"inchikey":"XZEUAXYWNKYKPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.27,"smiles":"COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2","spectrum_id":"CCMSLIB00016215670","spectrum_index":4013},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one","exact_mass":336.184,"inchikey":"FGKAKPPMUXXDDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.174,"smiles":"COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016215671","spectrum_index":4014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one","exact_mass":336.184,"inchikey":"FGKAKPPMUXXDDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.192,"smiles":"COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016215672","spectrum_index":4015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cadralazine","exact_mass":283.164,"inchikey":"QLTVVOATEHFXLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.172,"smiles":"CCOC(=O)NNc1nnc(N(CC)CC(C)O)cc1","spectrum_id":"CCMSLIB00016215674","spectrum_index":4016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fenoterol","exact_mass":303.147,"inchikey":"LSLYOANBFKQKPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1","spectrum_id":"CCMSLIB00016215675","spectrum_index":4017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"128104-27-8","exact_mass":314.124,"inchikey":"QICRNCJSHVCVCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.132,"smiles":"CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016215676","spectrum_index":4018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cariprazine","exact_mass":426.196,"inchikey":"KPWSJANDNDDRMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.204,"smiles":"CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1","spectrum_id":"CCMSLIB00016215677","spectrum_index":4019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7325915","exact_mass":314.2,"inchikey":"LWLXLDYYQYTXME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.207,"smiles":"CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3","spectrum_id":"CCMSLIB00016215678","spectrum_index":4020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iprindole","exact_mass":284.226,"inchikey":"PLIGPBGDXASWPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.233,"smiles":"CN(C)CCCn1c2c(CCCCCC2)c2ccccc21","spectrum_id":"CCMSLIB00016215679","spectrum_index":4021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6773824","exact_mass":410.199,"inchikey":"IZVNOOHIAZYNQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.207,"smiles":"CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(C)c3nccnc23)c1C","spectrum_id":"CCMSLIB00016215680","spectrum_index":4022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GFJ69DDT2E","exact_mass":673.266,"inchikey":"WBFPRQKPFYYTPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":674.274,"smiles":"CCOC(=O)NCc1coc2c1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)cc2","spectrum_id":"CCMSLIB00016215681","spectrum_index":4023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SX-3228","exact_mass":338.138,"inchikey":"BZLLVTYOOJNQIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.146,"smiles":"COc1nnc(-c2cc3c(CCN(Cc4ccccc4)C3)[nH]c2=O)o1","spectrum_id":"CCMSLIB00016215683","spectrum_index":4024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICI-155387","exact_mass":477.165,"inchikey":"LTKHPMDRMUCUEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.173,"smiles":"C#CCN(Cc1cc2c(cc1)[nH]c(N)nc2=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016215684","spectrum_index":4025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"720691-69-0","exact_mass":377.211,"inchikey":"YFRBKEVUUCQYOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.219,"smiles":"O=C1CCCN1c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1","spectrum_id":"CCMSLIB00016215685","spectrum_index":4026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.204,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.211,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016215686","spectrum_index":4027},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.204,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.193,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016215687","spectrum_index":4028},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid","exact_mass":472.182,"inchikey":"HSMMHNBGQLGCBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.172,"smiles":"O=C(O)C1(CN2CCC(COc3noc4c3c(OCC(F)(F)F)ccc4)CC2)CCOCC1","spectrum_id":"CCMSLIB00016215688","spectrum_index":4029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid","exact_mass":472.182,"inchikey":"HSMMHNBGQLGCBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.19,"smiles":"O=C(O)C1(CN2CCC(COc3noc4c3c(OCC(F)(F)F)ccc4)CC2)CCOCC1","spectrum_id":"CCMSLIB00016215689","spectrum_index":4030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amprenavir","exact_mass":505.224,"inchikey":"YMARZQAQMVYCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.232,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016215690","spectrum_index":4031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1477-57-2","exact_mass":364.028,"inchikey":"FAOMZVDZARKPFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.036,"smiles":"O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl","spectrum_id":"CCMSLIB00016215691","spectrum_index":4032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Esaxerenone","exact_mass":466.117,"inchikey":"NOSNHVJANRODGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.125,"smiles":"Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016215693","spectrum_index":4033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enasidenib","exact_mass":473.141,"inchikey":"DYLUUSLLRIQKOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.149,"smiles":"CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1","spectrum_id":"CCMSLIB00016215694","spectrum_index":4034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ormeloxifene","exact_mass":457.262,"inchikey":"XZEUAXYWNKYKPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.27,"smiles":"COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2","spectrum_id":"CCMSLIB00016215695","spectrum_index":4035},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one","exact_mass":336.184,"inchikey":"FGKAKPPMUXXDDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.173,"smiles":"COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016215696","spectrum_index":4036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one","exact_mass":336.184,"inchikey":"FGKAKPPMUXXDDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.191,"smiles":"COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016215697","spectrum_index":4037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XL228","exact_mass":437.266,"inchikey":"ALKJNCZNEOTEMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.274,"smiles":"CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1","spectrum_id":"CCMSLIB00016215698","spectrum_index":4038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilansetron","exact_mass":319.168,"inchikey":"NCNFDKWULDWJDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.176,"smiles":"Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3","spectrum_id":"CCMSLIB00016215699","spectrum_index":4039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurazepam","exact_mass":387.152,"inchikey":"SAADBVWGJQAEFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.16,"smiles":"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016215700","spectrum_index":4040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Traboxopine","exact_mass":346.145,"inchikey":"SQODSURYUNVIBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.153,"smiles":"CC(CN(C)C)CN1c2ccccc2OCOc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016215701","spectrum_index":4041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Morphothiadin","exact_mass":508.059,"inchikey":"SQGRDKSRFFUBBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.066,"smiles":"CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1","spectrum_id":"CCMSLIB00016215702","spectrum_index":4042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nelfinavir","exact_mass":567.312,"inchikey":"QAGYKUNXZHXKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.32,"smiles":"Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O","spectrum_id":"CCMSLIB00016215703","spectrum_index":4043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezlopitant","exact_mass":454.299,"inchikey":"XPNMCDYOYIKVGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.307,"smiles":"COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016215704","spectrum_index":4044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DUP-860 free base","exact_mass":359.06,"inchikey":"RNKZWLLOIOLSMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.067,"smiles":"C=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215705","spectrum_index":4045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rac-Efavirenz","exact_mass":315.027,"inchikey":"XPOQHMRABVBWPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.035,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)O1","spectrum_id":"CCMSLIB00016215706","spectrum_index":4046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTK-853","exact_mass":704.111,"inchikey":"JQLOVYLALGSISI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":705.119,"smiles":"O=C(NCc1cc(F)c(OC(F)(F)F)cc1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016215707","spectrum_index":4047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sitagliptin","exact_mass":407.118,"inchikey":"MFFMDFFZMYYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.126,"smiles":"NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016215708","spectrum_index":4048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMQUINATE","exact_mass":316.179,"inchikey":"NMYCTBARPUAEQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.187,"smiles":"CCCc1cc2c(cc1N(CC)CC)[nH]cc(C(=O)OC)c2=O","spectrum_id":"CCMSLIB00016215709","spectrum_index":4049},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IDARUBICIN","exact_mass":497.172,"inchikey":"XDXDZDZNSLXDNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.161,"smiles":"CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1","spectrum_id":"CCMSLIB00016215710","spectrum_index":4050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aticaprant","exact_mass":418.206,"inchikey":"ZHPMYDSXGRRERG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.214,"smiles":"Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1","spectrum_id":"CCMSLIB00016215711","spectrum_index":4051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trepibutone","exact_mass":310.142,"inchikey":"YPTFHLJNWSJXKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.15,"smiles":"CCOc1c(OCC)cc(C(=O)CCC(=O)O)c(OCC)c1","spectrum_id":"CCMSLIB00016215712","spectrum_index":4052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibrutinib","exact_mass":440.197,"inchikey":"XYFPWWZEPKGCCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.204,"smiles":"C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1","spectrum_id":"CCMSLIB00016215713","spectrum_index":4053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resocortol butyrate","exact_mass":430.272,"inchikey":"NYLJGSLNIOEAHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.28,"smiles":"CCCC(=O)OC1(C(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215714","spectrum_index":4054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XL228","exact_mass":437.265,"inchikey":"ALKJNCZNEOTEMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.273,"smiles":"CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1","spectrum_id":"CCMSLIB00016215715","spectrum_index":4055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilansetron","exact_mass":319.169,"inchikey":"NCNFDKWULDWJDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.177,"smiles":"Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3","spectrum_id":"CCMSLIB00016215716","spectrum_index":4056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurazepam","exact_mass":387.152,"inchikey":"SAADBVWGJQAEFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.159,"smiles":"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016215717","spectrum_index":4057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aticaprant","exact_mass":418.206,"inchikey":"ZHPMYDSXGRRERG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.214,"smiles":"Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1","spectrum_id":"CCMSLIB00016215718","spectrum_index":4058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Traboxopine","exact_mass":346.145,"inchikey":"SQODSURYUNVIBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.153,"smiles":"CC(CN(C)C)CN1c2ccccc2OCOc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016215719","spectrum_index":4059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Morphothiadin","exact_mass":508.059,"inchikey":"SQGRDKSRFFUBBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.066,"smiles":"CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1","spectrum_id":"CCMSLIB00016215720","spectrum_index":4060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nelfinavir","exact_mass":567.314,"inchikey":"QAGYKUNXZHXKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.322,"smiles":"Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O","spectrum_id":"CCMSLIB00016215721","spectrum_index":4061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezlopitant","exact_mass":454.298,"inchikey":"XPNMCDYOYIKVGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.306,"smiles":"COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016215722","spectrum_index":4062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DUP-860 free base","exact_mass":359.06,"inchikey":"RNKZWLLOIOLSMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.067,"smiles":"C=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215723","spectrum_index":4063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rac-Efavirenz","exact_mass":315.027,"inchikey":"XPOQHMRABVBWPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.035,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)O1","spectrum_id":"CCMSLIB00016215724","spectrum_index":4064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTK-853","exact_mass":704.115,"inchikey":"JQLOVYLALGSISI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":705.122,"smiles":"O=C(NCc1cc(F)c(OC(F)(F)F)cc1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016215725","spectrum_index":4065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sitagliptin","exact_mass":407.118,"inchikey":"MFFMDFFZMYYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.126,"smiles":"NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016215726","spectrum_index":4066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMQUINATE","exact_mass":316.179,"inchikey":"NMYCTBARPUAEQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.186,"smiles":"CCCc1cc2c(cc1N(CC)CC)[nH]cc(C(=O)OC)c2=O","spectrum_id":"CCMSLIB00016215727","spectrum_index":4067},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IDARUBICIN","exact_mass":497.17,"inchikey":"XDXDZDZNSLXDNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.16,"smiles":"CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1","spectrum_id":"CCMSLIB00016215728","spectrum_index":4068},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trepibutone","exact_mass":310.142,"inchikey":"YPTFHLJNWSJXKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.131,"smiles":"CCOc1c(OCC)cc(C(=O)CCC(=O)O)c(OCC)c1","spectrum_id":"CCMSLIB00016215729","spectrum_index":4069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trepibutone","exact_mass":310.142,"inchikey":"YPTFHLJNWSJXKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.149,"smiles":"CCOc1c(OCC)cc(C(=O)CCC(=O)O)c(OCC)c1","spectrum_id":"CCMSLIB00016215730","spectrum_index":4070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibrutinib","exact_mass":440.196,"inchikey":"XYFPWWZEPKGCCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.204,"smiles":"C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1","spectrum_id":"CCMSLIB00016215731","spectrum_index":4071},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibrutinib","exact_mass":440.196,"inchikey":"XYFPWWZEPKGCCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.186,"smiles":"C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1","spectrum_id":"CCMSLIB00016215732","spectrum_index":4072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resocortol butyrate","exact_mass":430.272,"inchikey":"NYLJGSLNIOEAHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.28,"smiles":"CCCC(=O)OC1(C(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215733","spectrum_index":4073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XL228","exact_mass":437.265,"inchikey":"ALKJNCZNEOTEMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.273,"smiles":"CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1","spectrum_id":"CCMSLIB00016215734","spectrum_index":4074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurazepam","exact_mass":387.152,"inchikey":"SAADBVWGJQAEFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.16,"smiles":"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016215735","spectrum_index":4075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Traboxopine","exact_mass":346.145,"inchikey":"SQODSURYUNVIBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.153,"smiles":"CC(CN(C)C)CN1c2ccccc2OCOc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016215736","spectrum_index":4076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Morphothiadin","exact_mass":508.058,"inchikey":"SQGRDKSRFFUBBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.066,"smiles":"CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1","spectrum_id":"CCMSLIB00016215737","spectrum_index":4077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nelfinavir","exact_mass":567.313,"inchikey":"QAGYKUNXZHXKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.321,"smiles":"Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O","spectrum_id":"CCMSLIB00016215738","spectrum_index":4078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezlopitant","exact_mass":454.299,"inchikey":"XPNMCDYOYIKVGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.307,"smiles":"COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016215739","spectrum_index":4079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DUP-860 free base","exact_mass":359.059,"inchikey":"RNKZWLLOIOLSMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.067,"smiles":"C=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215740","spectrum_index":4080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rac-Efavirenz","exact_mass":315.027,"inchikey":"XPOQHMRABVBWPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.035,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)O1","spectrum_id":"CCMSLIB00016215741","spectrum_index":4081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTK-853","exact_mass":704.111,"inchikey":"JQLOVYLALGSISI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":705.119,"smiles":"O=C(NCc1cc(F)c(OC(F)(F)F)cc1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016215742","spectrum_index":4082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sitagliptin","exact_mass":407.118,"inchikey":"MFFMDFFZMYYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.126,"smiles":"NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016215743","spectrum_index":4083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilansetron","exact_mass":319.168,"inchikey":"NCNFDKWULDWJDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.176,"smiles":"Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3","spectrum_id":"CCMSLIB00016215744","spectrum_index":4084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMQUINATE","exact_mass":316.178,"inchikey":"NMYCTBARPUAEQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.186,"smiles":"CCCc1cc2c(cc1N(CC)CC)[nH]cc(C(=O)OC)c2=O","spectrum_id":"CCMSLIB00016215745","spectrum_index":4085},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IDARUBICIN","exact_mass":497.169,"inchikey":"XDXDZDZNSLXDNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.158,"smiles":"CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1","spectrum_id":"CCMSLIB00016215746","spectrum_index":4086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aticaprant","exact_mass":418.206,"inchikey":"ZHPMYDSXGRRERG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.214,"smiles":"Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1","spectrum_id":"CCMSLIB00016215747","spectrum_index":4087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trepibutone","exact_mass":310.142,"inchikey":"YPTFHLJNWSJXKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.149,"smiles":"CCOc1c(OCC)cc(C(=O)CCC(=O)O)c(OCC)c1","spectrum_id":"CCMSLIB00016215748","spectrum_index":4088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibrutinib","exact_mass":440.197,"inchikey":"XYFPWWZEPKGCCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.204,"smiles":"C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1","spectrum_id":"CCMSLIB00016215749","spectrum_index":4089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resocortol butyrate","exact_mass":430.272,"inchikey":"NYLJGSLNIOEAHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.28,"smiles":"CCCC(=O)OC1(C(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215750","spectrum_index":4090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"100277-62-1","exact_mass":449.199,"inchikey":"VGLXNWGVKZBOQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.207,"smiles":"O=C(O)CN1C(=O)C(NC(CCCCC2CCNCC2)C(=O)O)CSc2ccccc21","spectrum_id":"CCMSLIB00016215751","spectrum_index":4091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rpr208707","exact_mass":427.078,"inchikey":"PLXOQMHGHDZMSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.086,"smiles":"O=C1C(NS(=O)(=O)c2cc3c(cccn3)s2)CCN1Cc1cc2c(cncc2)[nH]1","spectrum_id":"CCMSLIB00016215752","spectrum_index":4092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6H-Indolo[2,3-b]quinoxaline-6-ethanamine,N,N,2,3-tetramethyl-","exact_mass":334.18,"inchikey":"XHSFKJPSEUMXJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.188,"smiles":"Cc1cc2c(cc1C)nc1c(n2)c2c(ccc(O)c2)n1CCN(C)C","spectrum_id":"CCMSLIB00016215753","spectrum_index":4093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Phenyl-6-piperazin-1-yl-3-trifluoromethyl-pyridazine","exact_mass":308.125,"inchikey":"YWJLFMLMZBIPMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.133,"smiles":"FC(F)(F)c1nnc(N2CCNCC2)cc1-c1ccccc1","spectrum_id":"CCMSLIB00016215754","spectrum_index":4094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR252384","exact_mass":275.142,"inchikey":"UMPMAFOKUASNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.15,"smiles":"Cc1ccc2CCCc3c(nc(-c4cnccc4)[nH]3)-c2c1","spectrum_id":"CCMSLIB00016215755","spectrum_index":4095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lemborexant","exact_mass":410.156,"inchikey":"MUGXRYIUWFITCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.163,"smiles":"Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1","spectrum_id":"CCMSLIB00016215756","spectrum_index":4096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Democonazole","exact_mass":408.021,"inchikey":"ABVFVJRTKMVJMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.029,"smiles":"Clc1ccc(OCCOC(=Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016215757","spectrum_index":4097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abbott 53385","exact_mass":333.021,"inchikey":"CGWOIHAQZNLJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.029,"smiles":"O=C(O)C1Cc2c(O1)c(Cl)c1onc(-c3ccccc3F)c1c2","spectrum_id":"CCMSLIB00016215758","spectrum_index":4098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zolasartan","exact_mass":554.046,"inchikey":"FIKYECRHLXONOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.054,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1cc2c(cc1)oc(-c1ccccc1-c1n[nH]nn1)c2Br","spectrum_id":"CCMSLIB00016215759","spectrum_index":4099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Endovion","exact_mass":493.992,"inchikey":"AEFYFGMSRKDXHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.0,"smiles":"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(-c2n[nH]nn2)cc(Br)cc1","spectrum_id":"CCMSLIB00016215760","spectrum_index":4100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chloroquine","exact_mass":319.182,"inchikey":"WHTVZRBIWZFKQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.19,"smiles":"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016215761","spectrum_index":4101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naltrexone","exact_mass":341.163,"inchikey":"DQCKKXVULJGBQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.171,"smiles":"O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016215762","spectrum_index":4102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorlatinib","exact_mass":406.156,"inchikey":"IIXWYSCJSQVBQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.164,"smiles":"CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016215764","spectrum_index":4103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantoprazole","exact_mass":383.076,"inchikey":"IQPSEEYGBUAQFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.084,"smiles":"COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC","spectrum_id":"CCMSLIB00016215765","spectrum_index":4104},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantoprazole","exact_mass":383.076,"inchikey":"IQPSEEYGBUAQFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.066,"smiles":"COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC","spectrum_id":"CCMSLIB00016215766","spectrum_index":4105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl-34778","exact_mass":431.178,"inchikey":"PSOJUYFGYMSZHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.186,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016215767","spectrum_index":4106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7116099","exact_mass":325.168,"inchikey":"XVHTYXUNNDYUPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.176,"smiles":"COc1ccccc1C1CCN(Cc2cc3c(cc2)OCCO3)C1","spectrum_id":"CCMSLIB00016215768","spectrum_index":4107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzotript","exact_mass":342.077,"inchikey":"QJERBBQXOMUURJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.085,"smiles":"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215769","spectrum_index":4108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cligosiban","exact_mass":419.117,"inchikey":"HNIFCPBQMKPRCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.124,"smiles":"COCc1nnc(N2CC(Oc3c(Cl)cc(F)cc3)C2)n1-c1cnc(OC)cc1","spectrum_id":"CCMSLIB00016215770","spectrum_index":4109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dabrafenib","exact_mass":519.101,"inchikey":"BFSMGDJOXZAERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.109,"smiles":"CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1","spectrum_id":"CCMSLIB00016215771","spectrum_index":4110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.078,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.086,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016215772","spectrum_index":4111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elisartan","exact_mass":552.189,"inchikey":"IDAWWPOAHPVPMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.197,"smiles":"CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016215773","spectrum_index":4112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"133040-77-4","exact_mass":501.106,"inchikey":"KUECXUACQOYKNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.114,"smiles":"CC(C)Oc1cccc(-n2c(CCc3c[nH]c4c3cc(Br)cc4)nc3ccccc3c2=O)c1","spectrum_id":"CCMSLIB00016215774","spectrum_index":4113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRPV antagonist 1","exact_mass":514.117,"inchikey":"AQYDUQPBWUAJJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.125,"smiles":"COc1cccc(C=Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)n3ccsc3n2)c1OCC1CC1","spectrum_id":"CCMSLIB00016215775","spectrum_index":4114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"100277-62-1","exact_mass":449.198,"inchikey":"VGLXNWGVKZBOQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.206,"smiles":"O=C(O)CN1C(=O)C(NC(CCCCC2CCNCC2)C(=O)O)CSc2ccccc21","spectrum_id":"CCMSLIB00016215776","spectrum_index":4115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rpr208707","exact_mass":427.078,"inchikey":"PLXOQMHGHDZMSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.086,"smiles":"O=C1C(NS(=O)(=O)c2cc3c(cccn3)s2)CCN1Cc1cc2c(cncc2)[nH]1","spectrum_id":"CCMSLIB00016215777","spectrum_index":4116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR252384","exact_mass":275.142,"inchikey":"UMPMAFOKUASNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.15,"smiles":"Cc1ccc2CCCc3c(nc(-c4cnccc4)[nH]3)-c2c1","spectrum_id":"CCMSLIB00016215778","spectrum_index":4117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cligosiban","exact_mass":419.116,"inchikey":"HNIFCPBQMKPRCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.124,"smiles":"COCc1nnc(N2CC(Oc3c(Cl)cc(F)cc3)C2)n1-c1cnc(OC)cc1","spectrum_id":"CCMSLIB00016215779","spectrum_index":4118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lemborexant","exact_mass":410.156,"inchikey":"MUGXRYIUWFITCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.163,"smiles":"Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1","spectrum_id":"CCMSLIB00016215780","spectrum_index":4119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Democonazole","exact_mass":408.02,"inchikey":"ABVFVJRTKMVJMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.028,"smiles":"Clc1ccc(OCCOC(=Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016215781","spectrum_index":4120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abbott 53385","exact_mass":333.02,"inchikey":"CGWOIHAQZNLJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.028,"smiles":"O=C(O)C1Cc2c(O1)c(Cl)c1onc(-c3ccccc3F)c1c2","spectrum_id":"CCMSLIB00016215782","spectrum_index":4121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zolasartan","exact_mass":554.046,"inchikey":"FIKYECRHLXONOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.054,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1cc2c(cc1)oc(-c1ccccc1-c1n[nH]nn1)c2Br","spectrum_id":"CCMSLIB00016215783","spectrum_index":4122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.078,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.086,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016215784","spectrum_index":4123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"133040-77-4","exact_mass":501.105,"inchikey":"KUECXUACQOYKNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.113,"smiles":"CC(C)Oc1cccc(-n2c(CCc3c[nH]c4c3cc(Br)cc4)nc3ccccc3c2=O)c1","spectrum_id":"CCMSLIB00016215785","spectrum_index":4124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chloroquine","exact_mass":319.182,"inchikey":"WHTVZRBIWZFKQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.19,"smiles":"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016215786","spectrum_index":4125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naltrexone","exact_mass":341.163,"inchikey":"DQCKKXVULJGBQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.171,"smiles":"O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016215787","spectrum_index":4126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorlatinib","exact_mass":406.155,"inchikey":"IIXWYSCJSQVBQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.163,"smiles":"CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016215788","spectrum_index":4127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantoprazole","exact_mass":383.075,"inchikey":"IQPSEEYGBUAQFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.083,"smiles":"COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC","spectrum_id":"CCMSLIB00016215789","spectrum_index":4128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6H-Indolo[2,3-b]quinoxaline-6-ethanamine,N,N,2,3-tetramethyl-","exact_mass":334.179,"inchikey":"XHSFKJPSEUMXJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.187,"smiles":"Cc1cc2c(cc1C)nc1c(n2)c2c(ccc(O)c2)n1CCN(C)C","spectrum_id":"CCMSLIB00016215790","spectrum_index":4129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Phenyl-6-piperazin-1-yl-3-trifluoromethyl-pyridazine","exact_mass":308.125,"inchikey":"YWJLFMLMZBIPMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.133,"smiles":"FC(F)(F)c1nnc(N2CCNCC2)cc1-c1ccccc1","spectrum_id":"CCMSLIB00016215791","spectrum_index":4130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7116099","exact_mass":325.168,"inchikey":"XVHTYXUNNDYUPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.176,"smiles":"COc1ccccc1C1CCN(Cc2cc3c(cc2)OCCO3)C1","spectrum_id":"CCMSLIB00016215792","spectrum_index":4131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzotript","exact_mass":342.078,"inchikey":"QJERBBQXOMUURJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.085,"smiles":"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215793","spectrum_index":4132},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzotript","exact_mass":342.078,"inchikey":"QJERBBQXOMUURJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.067,"smiles":"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215794","spectrum_index":4133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dabrafenib","exact_mass":519.102,"inchikey":"BFSMGDJOXZAERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.109,"smiles":"CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1","spectrum_id":"CCMSLIB00016215795","spectrum_index":4134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elisartan","exact_mass":552.188,"inchikey":"IDAWWPOAHPVPMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.196,"smiles":"CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016215796","spectrum_index":4135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"100277-62-1","exact_mass":449.199,"inchikey":"VGLXNWGVKZBOQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.207,"smiles":"O=C(O)CN1C(=O)C(NC(CCCCC2CCNCC2)C(=O)O)CSc2ccccc21","spectrum_id":"CCMSLIB00016215798","spectrum_index":4136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rpr208707","exact_mass":427.078,"inchikey":"PLXOQMHGHDZMSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.086,"smiles":"O=C1C(NS(=O)(=O)c2cc3c(cccn3)s2)CCN1Cc1cc2c(cncc2)[nH]1","spectrum_id":"CCMSLIB00016215799","spectrum_index":4137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lemborexant","exact_mass":410.156,"inchikey":"MUGXRYIUWFITCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.163,"smiles":"Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1","spectrum_id":"CCMSLIB00016215800","spectrum_index":4138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Democonazole","exact_mass":408.02,"inchikey":"ABVFVJRTKMVJMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.027,"smiles":"Clc1ccc(OCCOC(=Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016215801","spectrum_index":4139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abbott 53385","exact_mass":333.02,"inchikey":"CGWOIHAQZNLJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.028,"smiles":"O=C(O)C1Cc2c(O1)c(Cl)c1onc(-c3ccccc3F)c1c2","spectrum_id":"CCMSLIB00016215802","spectrum_index":4140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zolasartan","exact_mass":554.047,"inchikey":"FIKYECRHLXONOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.054,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1cc2c(cc1)oc(-c1ccccc1-c1n[nH]nn1)c2Br","spectrum_id":"CCMSLIB00016215803","spectrum_index":4141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.077,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.085,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016215804","spectrum_index":4142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Endovion","exact_mass":493.993,"inchikey":"AEFYFGMSRKDXHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.0,"smiles":"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(-c2n[nH]nn2)cc(Br)cc1","spectrum_id":"CCMSLIB00016215805","spectrum_index":4143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chloroquine","exact_mass":319.182,"inchikey":"WHTVZRBIWZFKQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.189,"smiles":"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016215806","spectrum_index":4144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naltrexone","exact_mass":341.163,"inchikey":"DQCKKXVULJGBQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.171,"smiles":"O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016215807","spectrum_index":4145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorlatinib","exact_mass":406.156,"inchikey":"IIXWYSCJSQVBQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.164,"smiles":"CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016215808","spectrum_index":4146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantoprazole","exact_mass":383.075,"inchikey":"IQPSEEYGBUAQFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.083,"smiles":"COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC","spectrum_id":"CCMSLIB00016215809","spectrum_index":4147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6H-Indolo[2,3-b]quinoxaline-6-ethanamine,N,N,2,3-tetramethyl-","exact_mass":334.18,"inchikey":"XHSFKJPSEUMXJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.187,"smiles":"Cc1cc2c(cc1C)nc1c(n2)c2c(ccc(O)c2)n1CCN(C)C","spectrum_id":"CCMSLIB00016215810","spectrum_index":4148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Phenyl-6-piperazin-1-yl-3-trifluoromethyl-pyridazine","exact_mass":308.125,"inchikey":"YWJLFMLMZBIPMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.133,"smiles":"FC(F)(F)c1nnc(N2CCNCC2)cc1-c1ccccc1","spectrum_id":"CCMSLIB00016215811","spectrum_index":4149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR252384","exact_mass":275.142,"inchikey":"UMPMAFOKUASNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.15,"smiles":"Cc1ccc2CCCc3c(nc(-c4cnccc4)[nH]3)-c2c1","spectrum_id":"CCMSLIB00016215812","spectrum_index":4150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7116099","exact_mass":325.168,"inchikey":"XVHTYXUNNDYUPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.176,"smiles":"COc1ccccc1C1CCN(Cc2cc3c(cc2)OCCO3)C1","spectrum_id":"CCMSLIB00016215813","spectrum_index":4151},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"220519-06-2","exact_mass":456.193,"inchikey":"KXVAICSRMHXLJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.183,"smiles":"CC(C)(C)c1nc(C(F)(F)F)cc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)n1","spectrum_id":"CCMSLIB00016215814","spectrum_index":4152},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzotript","exact_mass":342.077,"inchikey":"QJERBBQXOMUURJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.074,"smiles":"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215815","spectrum_index":4153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzotript","exact_mass":342.077,"inchikey":"QJERBBQXOMUURJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.085,"smiles":"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215816","spectrum_index":4154},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzotript","exact_mass":342.077,"inchikey":"QJERBBQXOMUURJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.067,"smiles":"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016215817","spectrum_index":4155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cligosiban","exact_mass":419.116,"inchikey":"HNIFCPBQMKPRCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.124,"smiles":"COCc1nnc(N2CC(Oc3c(Cl)cc(F)cc3)C2)n1-c1cnc(OC)cc1","spectrum_id":"CCMSLIB00016215818","spectrum_index":4156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dabrafenib","exact_mass":519.101,"inchikey":"BFSMGDJOXZAERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.109,"smiles":"CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1","spectrum_id":"CCMSLIB00016215819","spectrum_index":4157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elisartan","exact_mass":552.188,"inchikey":"IDAWWPOAHPVPMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.196,"smiles":"CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016215820","spectrum_index":4158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"133040-77-4","exact_mass":501.105,"inchikey":"KUECXUACQOYKNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.113,"smiles":"CC(C)Oc1cccc(-n2c(CCc3c[nH]c4c3cc(Br)cc4)nc3ccccc3c2=O)c1","spectrum_id":"CCMSLIB00016215821","spectrum_index":4159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRPV antagonist 1","exact_mass":514.119,"inchikey":"AQYDUQPBWUAJJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.126,"smiles":"COc1cccc(C=Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)n3ccsc3n2)c1OCC1CC1","spectrum_id":"CCMSLIB00016215822","spectrum_index":4160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"deferoxamine","exact_mass":560.354,"inchikey":"UBQYURCVBFRUQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.362,"smiles":"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN","spectrum_id":"CCMSLIB00016215823","spectrum_index":4161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enalaprilat","exact_mass":348.169,"inchikey":"LZFZMUMEGBBDTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.177,"smiles":"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016215824","spectrum_index":4162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vintoperol","exact_mass":284.189,"inchikey":"BKRBRZLECKMEBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.197,"smiles":"CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21","spectrum_id":"CCMSLIB00016215825","spectrum_index":4163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRIMAQUINE","exact_mass":259.169,"inchikey":"INDBQLZJXZLFIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.176,"smiles":"COc1cc(NC(C)CCCN)c2ncccc2c1","spectrum_id":"CCMSLIB00016215826","spectrum_index":4164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NARCEINE","exact_mass":445.174,"inchikey":"DEXMFYZAHXMZNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.182,"smiles":"COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1","spectrum_id":"CCMSLIB00016215827","spectrum_index":4165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zeneca ZM 224832","exact_mass":539.141,"inchikey":"MHIZNYQKJOLUQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.149,"smiles":"CN(CCNCc1c2CCC(C)(C)c2cc(Br)c1O)CCNC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016215828","spectrum_index":4166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seganserin","exact_mass":471.212,"inchikey":"ZGUPMFYFHHSNFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.22,"smiles":"Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1","spectrum_id":"CCMSLIB00016215829","spectrum_index":4167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dilmapimod","exact_mass":456.141,"inchikey":"ORVNHOYNEHYKJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.149,"smiles":"Cc1c(-c2c3ccc(=O)n(-c4c(F)cccc4F)c3nc(NC(CO)CO)n2)ccc(F)c1","spectrum_id":"CCMSLIB00016215830","spectrum_index":4168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159817","exact_mass":468.174,"inchikey":"QVQZENCUDOOMAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.181,"smiles":"CSCC(=O)OC1(C(=O)CCl)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215831","spectrum_index":4169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teopranitol","exact_mass":410.156,"inchikey":"XTEGRRHNMFDROI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.164,"smiles":"Cn1c(=O)c2c(ncn2CCCNC2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O","spectrum_id":"CCMSLIB00016215832","spectrum_index":4170},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teopranitol","exact_mass":410.156,"inchikey":"XTEGRRHNMFDROI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.146,"smiles":"Cn1c(=O)c2c(ncn2CCCNC2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O","spectrum_id":"CCMSLIB00016215833","spectrum_index":4171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145096-30-6","exact_mass":299.109,"inchikey":"IONAQTGMWFXHIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.117,"smiles":"CNc1nc2c(s1)c(C)c(O)c(C)c2Cc1cnccc1","spectrum_id":"CCMSLIB00016215834","spectrum_index":4172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balofloxacin","exact_mass":389.175,"inchikey":"MGQLHRYJBWGORO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.183,"smiles":"CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1","spectrum_id":"CCMSLIB00016215835","spectrum_index":4173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tok-8801","exact_mass":315.141,"inchikey":"RJPFPRVTDMWNTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.149,"smiles":"CC1=C(C(=O)NCCc2ccccc2)SC2=NC(C)(C)CN21","spectrum_id":"CCMSLIB00016215836","spectrum_index":4174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linezolid","exact_mass":337.144,"inchikey":"TYZROVQLWOKYKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.152,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016215837","spectrum_index":4175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":438.192,"inchikey":"NXOACBKUEYYEQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.2,"smiles":"COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1","spectrum_id":"CCMSLIB00016215838","spectrum_index":4176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seltorexant","exact_mass":407.187,"inchikey":"SQOCEMCKYDVLMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.195,"smiles":"Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1","spectrum_id":"CCMSLIB00016215839","spectrum_index":4177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apratastat","exact_mass":414.092,"inchikey":"MAVDNGWEBZTACC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.1,"smiles":"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO","spectrum_id":"CCMSLIB00016215840","spectrum_index":4178},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apratastat","exact_mass":414.092,"inchikey":"MAVDNGWEBZTACC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.082,"smiles":"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO","spectrum_id":"CCMSLIB00016215841","spectrum_index":4179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.105,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.113,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016215842","spectrum_index":4180},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.105,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.095,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016215843","spectrum_index":4181},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mifobate","exact_mass":358.014,"inchikey":"VQHUQHAPWMNBLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.004,"smiles":"COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC","spectrum_id":"CCMSLIB00016215844","spectrum_index":4182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mifobate","exact_mass":358.014,"inchikey":"VQHUQHAPWMNBLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.022,"smiles":"COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC","spectrum_id":"CCMSLIB00016215845","spectrum_index":4183},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cipemastat","exact_mass":436.269,"inchikey":"GFUITADOEPNRML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.259,"smiles":"CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C","spectrum_id":"CCMSLIB00016215846","spectrum_index":4184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cipemastat","exact_mass":436.269,"inchikey":"GFUITADOEPNRML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.277,"smiles":"CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C","spectrum_id":"CCMSLIB00016215847","spectrum_index":4185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL36190","exact_mass":300.109,"inchikey":"FYRIJDZRGMARMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.117,"smiles":"O=C(NC1CCCCNC1=O)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016215848","spectrum_index":4186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8233841","exact_mass":369.116,"inchikey":"XEOZUNWHXSYISM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.124,"smiles":"CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O","spectrum_id":"CCMSLIB00016215849","spectrum_index":4187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.25,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016215851","spectrum_index":4188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Romidepsin","exact_mass":540.207,"inchikey":"OHRURASPPZQGQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.215,"smiles":"CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O","spectrum_id":"CCMSLIB00016215852","spectrum_index":4189},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Romidepsin","exact_mass":540.207,"inchikey":"OHRURASPPZQGQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.197,"smiles":"CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O","spectrum_id":"CCMSLIB00016215853","spectrum_index":4190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cloxacillin","exact_mass":435.066,"inchikey":"LQOLIRLGBULYKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.074,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1","spectrum_id":"CCMSLIB00016215854","spectrum_index":4191},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cloxacillin","exact_mass":435.066,"inchikey":"LQOLIRLGBULYKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.056,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1","spectrum_id":"CCMSLIB00016215855","spectrum_index":4192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"110283-79-9","exact_mass":473.143,"inchikey":"CMHQDSBIBSKHFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.15,"smiles":"O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1","spectrum_id":"CCMSLIB00016215856","spectrum_index":4193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-782443","exact_mass":377.1,"inchikey":"QBATWTOFDFHEDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.108,"smiles":"Cc1nc2c(ccc(NC(=O)c3c(C)nc(-c4ccc(F)cc4)cc3)c2)s1","spectrum_id":"CCMSLIB00016215857","spectrum_index":4194},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lanifibranor","exact_mass":434.017,"inchikey":"OQDQIFQRNZIEEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.014,"smiles":"O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2","spectrum_id":"CCMSLIB00016215858","spectrum_index":4195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lanifibranor","exact_mass":434.017,"inchikey":"OQDQIFQRNZIEEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.025,"smiles":"O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2","spectrum_id":"CCMSLIB00016215859","spectrum_index":4196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ablukast","exact_mass":498.225,"inchikey":"FGGYJWZYDAROFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.232,"smiles":"CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215860","spectrum_index":4197},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ablukast","exact_mass":498.225,"inchikey":"FGGYJWZYDAROFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.188,"smiles":"CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215861","spectrum_index":4198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"deferoxamine","exact_mass":560.354,"inchikey":"UBQYURCVBFRUQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.362,"smiles":"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN","spectrum_id":"CCMSLIB00016215863","spectrum_index":4199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enalaprilat","exact_mass":348.168,"inchikey":"LZFZMUMEGBBDTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.176,"smiles":"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016215864","spectrum_index":4200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vintoperol","exact_mass":284.189,"inchikey":"BKRBRZLECKMEBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.197,"smiles":"CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21","spectrum_id":"CCMSLIB00016215865","spectrum_index":4201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NARCEINE","exact_mass":445.174,"inchikey":"DEXMFYZAHXMZNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.182,"smiles":"COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1","spectrum_id":"CCMSLIB00016215866","spectrum_index":4202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zeneca ZM 224832","exact_mass":539.141,"inchikey":"MHIZNYQKJOLUQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.148,"smiles":"CN(CCNCc1c2CCC(C)(C)c2cc(Br)c1O)CCNC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016215867","spectrum_index":4203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL36190","exact_mass":300.109,"inchikey":"FYRIJDZRGMARMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.116,"smiles":"O=C(NC1CCCCNC1=O)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016215868","spectrum_index":4204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8233841","exact_mass":369.116,"inchikey":"XEOZUNWHXSYISM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.124,"smiles":"CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O","spectrum_id":"CCMSLIB00016215869","spectrum_index":4205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160099","exact_mass":457.248,"inchikey":"FPQSMZBBNHABRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.256,"smiles":"CCN(CC)CCOc1cccc(CNc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)c1","spectrum_id":"CCMSLIB00016215870","spectrum_index":4206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seganserin","exact_mass":471.213,"inchikey":"ZGUPMFYFHHSNFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.22,"smiles":"Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1","spectrum_id":"CCMSLIB00016215871","spectrum_index":4207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dilmapimod","exact_mass":456.141,"inchikey":"ORVNHOYNEHYKJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.149,"smiles":"Cc1c(-c2c3ccc(=O)n(-c4c(F)cccc4F)c3nc(NC(CO)CO)n2)ccc(F)c1","spectrum_id":"CCMSLIB00016215872","spectrum_index":4208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.25,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016215873","spectrum_index":4209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Romidepsin","exact_mass":540.208,"inchikey":"OHRURASPPZQGQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.216,"smiles":"CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O","spectrum_id":"CCMSLIB00016215874","spectrum_index":4210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"110283-79-9","exact_mass":473.143,"inchikey":"CMHQDSBIBSKHFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.151,"smiles":"O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1","spectrum_id":"CCMSLIB00016215875","spectrum_index":4211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lanifibranor","exact_mass":434.016,"inchikey":"OQDQIFQRNZIEEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.024,"smiles":"O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2","spectrum_id":"CCMSLIB00016215876","spectrum_index":4212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159817","exact_mass":468.173,"inchikey":"QVQZENCUDOOMAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.181,"smiles":"CSCC(=O)OC1(C(=O)CCl)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215877","spectrum_index":4213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teopranitol","exact_mass":410.155,"inchikey":"XTEGRRHNMFDROI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.163,"smiles":"Cn1c(=O)c2c(ncn2CCCNC2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O","spectrum_id":"CCMSLIB00016215878","spectrum_index":4214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145096-30-6","exact_mass":299.109,"inchikey":"IONAQTGMWFXHIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.117,"smiles":"CNc1nc2c(s1)c(C)c(O)c(C)c2Cc1cnccc1","spectrum_id":"CCMSLIB00016215879","spectrum_index":4215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balofloxacin","exact_mass":389.175,"inchikey":"MGQLHRYJBWGORO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.182,"smiles":"CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1","spectrum_id":"CCMSLIB00016215880","spectrum_index":4216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tok-8801","exact_mass":315.14,"inchikey":"RJPFPRVTDMWNTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.148,"smiles":"CC1=C(C(=O)NCCc2ccccc2)SC2=NC(C)(C)CN21","spectrum_id":"CCMSLIB00016215881","spectrum_index":4217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linezolid","exact_mass":337.144,"inchikey":"TYZROVQLWOKYKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.151,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016215883","spectrum_index":4218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seltorexant","exact_mass":407.187,"inchikey":"SQOCEMCKYDVLMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.195,"smiles":"Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1","spectrum_id":"CCMSLIB00016215884","spectrum_index":4219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":438.19,"inchikey":"NXOACBKUEYYEQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.198,"smiles":"COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1","spectrum_id":"CCMSLIB00016215885","spectrum_index":4220},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apratastat","exact_mass":414.092,"inchikey":"MAVDNGWEBZTACC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.082,"smiles":"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO","spectrum_id":"CCMSLIB00016215886","spectrum_index":4221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apratastat","exact_mass":414.091,"inchikey":"MAVDNGWEBZTACC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.099,"smiles":"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO","spectrum_id":"CCMSLIB00016215887","spectrum_index":4222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.104,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.112,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016215889","spectrum_index":4223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mifobate","exact_mass":358.014,"inchikey":"VQHUQHAPWMNBLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.021,"smiles":"COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC","spectrum_id":"CCMSLIB00016215890","spectrum_index":4224},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cipemastat","exact_mass":436.269,"inchikey":"GFUITADOEPNRML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.259,"smiles":"CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C","spectrum_id":"CCMSLIB00016215891","spectrum_index":4225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cipemastat","exact_mass":436.269,"inchikey":"GFUITADOEPNRML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.277,"smiles":"CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C","spectrum_id":"CCMSLIB00016215892","spectrum_index":4226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cloxacillin","exact_mass":435.065,"inchikey":"LQOLIRLGBULYKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.073,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1","spectrum_id":"CCMSLIB00016215893","spectrum_index":4227},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cloxacillin","exact_mass":435.065,"inchikey":"LQOLIRLGBULYKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.054,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1","spectrum_id":"CCMSLIB00016215894","spectrum_index":4228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-782443","exact_mass":377.1,"inchikey":"QBATWTOFDFHEDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.108,"smiles":"Cc1nc2c(ccc(NC(=O)c3c(C)nc(-c4ccc(F)cc4)cc3)c2)s1","spectrum_id":"CCMSLIB00016215895","spectrum_index":4229},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ablukast","exact_mass":498.225,"inchikey":"FGGYJWZYDAROFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.215,"smiles":"CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215896","spectrum_index":4230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ablukast","exact_mass":498.225,"inchikey":"FGGYJWZYDAROFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.233,"smiles":"CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215897","spectrum_index":4231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enalaprilat","exact_mass":348.169,"inchikey":"LZFZMUMEGBBDTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.176,"smiles":"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016215898","spectrum_index":4232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NARCEINE","exact_mass":445.174,"inchikey":"DEXMFYZAHXMZNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.182,"smiles":"COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1","spectrum_id":"CCMSLIB00016215899","spectrum_index":4233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zeneca ZM 224832","exact_mass":539.141,"inchikey":"MHIZNYQKJOLUQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.148,"smiles":"CN(CCNCc1c2CCC(C)(C)c2cc(Br)c1O)CCNC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016215900","spectrum_index":4234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seganserin","exact_mass":471.213,"inchikey":"ZGUPMFYFHHSNFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.221,"smiles":"Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1","spectrum_id":"CCMSLIB00016215901","spectrum_index":4235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dilmapimod","exact_mass":456.141,"inchikey":"ORVNHOYNEHYKJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.149,"smiles":"Cc1c(-c2c3ccc(=O)n(-c4c(F)cccc4F)c3nc(NC(CO)CO)n2)ccc(F)c1","spectrum_id":"CCMSLIB00016215902","spectrum_index":4236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Z-6568","exact_mass":654.326,"inchikey":"FCIFTJJAUMNBNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":655.334,"smiles":"CCOC(=O)C1=C(C)NC(CN(C)CC(C)(C)NCC(O)COc2ccccc2OC)=C(C(=O)OCC)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016215903","spectrum_index":4237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teopranitol","exact_mass":410.155,"inchikey":"XTEGRRHNMFDROI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.163,"smiles":"Cn1c(=O)c2c(ncn2CCCNC2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O","spectrum_id":"CCMSLIB00016215904","spectrum_index":4238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145096-30-6","exact_mass":299.109,"inchikey":"IONAQTGMWFXHIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.117,"smiles":"CNc1nc2c(s1)c(C)c(O)c(C)c2Cc1cnccc1","spectrum_id":"CCMSLIB00016215905","spectrum_index":4239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balofloxacin","exact_mass":389.175,"inchikey":"MGQLHRYJBWGORO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.183,"smiles":"CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1","spectrum_id":"CCMSLIB00016215906","spectrum_index":4240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vintoperol","exact_mass":284.189,"inchikey":"BKRBRZLECKMEBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.197,"smiles":"CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21","spectrum_id":"CCMSLIB00016215907","spectrum_index":4241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tok-8801","exact_mass":315.141,"inchikey":"RJPFPRVTDMWNTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.149,"smiles":"CC1=C(C(=O)NCCc2ccccc2)SC2=NC(C)(C)CN21","spectrum_id":"CCMSLIB00016215908","spectrum_index":4242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linezolid","exact_mass":337.144,"inchikey":"TYZROVQLWOKYKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.152,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016215910","spectrum_index":4243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":438.19,"inchikey":"NXOACBKUEYYEQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.198,"smiles":"COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1","spectrum_id":"CCMSLIB00016215911","spectrum_index":4244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seltorexant","exact_mass":407.187,"inchikey":"SQOCEMCKYDVLMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.195,"smiles":"Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1","spectrum_id":"CCMSLIB00016215912","spectrum_index":4245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apratastat","exact_mass":414.092,"inchikey":"MAVDNGWEBZTACC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.1,"smiles":"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO","spectrum_id":"CCMSLIB00016215913","spectrum_index":4246},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apratastat","exact_mass":414.092,"inchikey":"MAVDNGWEBZTACC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.082,"smiles":"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO","spectrum_id":"CCMSLIB00016215914","spectrum_index":4247},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.105,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.095,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016215915","spectrum_index":4248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.105,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.113,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016215916","spectrum_index":4249},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mifobate","exact_mass":358.014,"inchikey":"VQHUQHAPWMNBLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.978,"smiles":"COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC","spectrum_id":"CCMSLIB00016215917","spectrum_index":4250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mifobate","exact_mass":358.014,"inchikey":"VQHUQHAPWMNBLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.022,"smiles":"COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC","spectrum_id":"CCMSLIB00016215918","spectrum_index":4251},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cipemastat","exact_mass":436.269,"inchikey":"GFUITADOEPNRML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.259,"smiles":"CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C","spectrum_id":"CCMSLIB00016215919","spectrum_index":4252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cipemastat","exact_mass":436.269,"inchikey":"GFUITADOEPNRML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.277,"smiles":"CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C","spectrum_id":"CCMSLIB00016215921","spectrum_index":4253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL36190","exact_mass":300.108,"inchikey":"FYRIJDZRGMARMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.116,"smiles":"O=C(NC1CCCCNC1=O)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016215923","spectrum_index":4254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8233841","exact_mass":369.116,"inchikey":"XEOZUNWHXSYISM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.124,"smiles":"CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O","spectrum_id":"CCMSLIB00016215924","spectrum_index":4255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160099","exact_mass":457.249,"inchikey":"FPQSMZBBNHABRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.257,"smiles":"CCN(CC)CCOc1cccc(CNc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)c1","spectrum_id":"CCMSLIB00016215925","spectrum_index":4256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.25,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016215926","spectrum_index":4257},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.232,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016215927","spectrum_index":4258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Romidepsin","exact_mass":540.208,"inchikey":"OHRURASPPZQGQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.216,"smiles":"CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O","spectrum_id":"CCMSLIB00016215928","spectrum_index":4259},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Romidepsin","exact_mass":540.208,"inchikey":"OHRURASPPZQGQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.197,"smiles":"CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O","spectrum_id":"CCMSLIB00016215929","spectrum_index":4260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cloxacillin","exact_mass":435.065,"inchikey":"LQOLIRLGBULYKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.073,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1","spectrum_id":"CCMSLIB00016215930","spectrum_index":4261},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cloxacillin","exact_mass":435.065,"inchikey":"LQOLIRLGBULYKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.055,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1","spectrum_id":"CCMSLIB00016215931","spectrum_index":4262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"110283-79-9","exact_mass":473.143,"inchikey":"CMHQDSBIBSKHFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.151,"smiles":"O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1","spectrum_id":"CCMSLIB00016215932","spectrum_index":4263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-782443","exact_mass":377.1,"inchikey":"QBATWTOFDFHEDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.108,"smiles":"Cc1nc2c(ccc(NC(=O)c3c(C)nc(-c4ccc(F)cc4)cc3)c2)s1","spectrum_id":"CCMSLIB00016215933","spectrum_index":4264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lanifibranor","exact_mass":434.016,"inchikey":"OQDQIFQRNZIEEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.024,"smiles":"O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2","spectrum_id":"CCMSLIB00016215934","spectrum_index":4265},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lanifibranor","exact_mass":434.016,"inchikey":"OQDQIFQRNZIEEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.013,"smiles":"O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2","spectrum_id":"CCMSLIB00016215935","spectrum_index":4266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159817","exact_mass":468.174,"inchikey":"QVQZENCUDOOMAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.182,"smiles":"CSCC(=O)OC1(C(=O)CCl)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215936","spectrum_index":4267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ablukast","exact_mass":498.226,"inchikey":"FGGYJWZYDAROFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.233,"smiles":"CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215937","spectrum_index":4268},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ablukast","exact_mass":498.226,"inchikey":"FGGYJWZYDAROFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.215,"smiles":"CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016215938","spectrum_index":4269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EFINACONAZOLE","exact_mass":348.176,"inchikey":"NFEZZTICAUWDHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.184,"smiles":"C=C1CCN(C(C)C(O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1","spectrum_id":"CCMSLIB00016215939","spectrum_index":4270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Onvansertib","exact_mass":532.215,"inchikey":"QHLVBNKYJGBCQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.223,"smiles":"CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1","spectrum_id":"CCMSLIB00016215940","spectrum_index":4271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"protriptyline","exact_mass":263.167,"inchikey":"BWPIARFWQZKAIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.175,"smiles":"CNCCCC1c2ccccc2C=Cc2ccccc21","spectrum_id":"CCMSLIB00016215941","spectrum_index":4272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bromazine","exact_mass":333.073,"inchikey":"NUNIWXHYABYXKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.081,"smiles":"CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1","spectrum_id":"CCMSLIB00016215942","spectrum_index":4273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metixene","exact_mass":309.155,"inchikey":"MJFJKKXQDNNUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.163,"smiles":"CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1","spectrum_id":"CCMSLIB00016215943","spectrum_index":4274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alnespirone","exact_mass":442.283,"inchikey":"DLLULNTXJPATBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.291,"smiles":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2","spectrum_id":"CCMSLIB00016215944","spectrum_index":4275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3265234","exact_mass":504.979,"inchikey":"GAQWKARFCURWKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.987,"smiles":"COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1","spectrum_id":"CCMSLIB00016215945","spectrum_index":4276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atropine oxide","exact_mass":305.163,"inchikey":"HGWPFSBHDACWNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.171,"smiles":"C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016215946","spectrum_index":4277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befuraline","exact_mass":320.152,"inchikey":"SRIJFPBZWUFLFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.16,"smiles":"O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016215947","spectrum_index":4278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vilazodone","exact_mass":441.217,"inchikey":"SGEGOXDYSFKCPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.225,"smiles":"N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1","spectrum_id":"CCMSLIB00016215948","spectrum_index":4279},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vilazodone","exact_mass":441.217,"inchikey":"SGEGOXDYSFKCPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.207,"smiles":"N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1","spectrum_id":"CCMSLIB00016215949","spectrum_index":4280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11198988","exact_mass":521.273,"inchikey":"UCQXHOZNZSIQIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.281,"smiles":"CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1","spectrum_id":"CCMSLIB00016215950","spectrum_index":4281},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11198988","exact_mass":521.273,"inchikey":"UCQXHOZNZSIQIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.263,"smiles":"CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1","spectrum_id":"CCMSLIB00016215951","spectrum_index":4282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pexidartinib","exact_mass":417.097,"inchikey":"JGWRKYUXBBNENE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.105,"smiles":"FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1","spectrum_id":"CCMSLIB00016215952","spectrum_index":4283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bifeprunox","exact_mass":385.179,"inchikey":"CYGODHVAJQTCBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.187,"smiles":"O=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4)CC3)c2o1","spectrum_id":"CCMSLIB00016215953","spectrum_index":4284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYPROHEPTADINE","exact_mass":287.167,"inchikey":"JJCFRYNCJDLXIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.175,"smiles":"CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1","spectrum_id":"CCMSLIB00016215954","spectrum_index":4285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apadoline","exact_mass":395.204,"inchikey":"KXMAIWXPZGQNCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.211,"smiles":"CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1","spectrum_id":"CCMSLIB00016215955","spectrum_index":4286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163018","exact_mass":530.235,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.243,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016215956","spectrum_index":4287},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-194449","exact_mass":544.129,"inchikey":"FUKHGCVTMAEHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.119,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016215957","spectrum_index":4288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-194449","exact_mass":544.129,"inchikey":"FUKHGCVTMAEHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.137,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016215958","spectrum_index":4289},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisacodyl","exact_mass":361.132,"inchikey":"KHOITXIGCFIULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.096,"smiles":"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016215959","spectrum_index":4290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisacodyl","exact_mass":361.132,"inchikey":"KHOITXIGCFIULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.14,"smiles":"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016215960","spectrum_index":4291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HYDROCORTISONE VALERATE","exact_mass":446.267,"inchikey":"FZCHYNWYXKICIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.275,"smiles":"CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215961","spectrum_index":4292},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HYDROCORTISONE VALERATE","exact_mass":446.267,"inchikey":"FZCHYNWYXKICIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.257,"smiles":"CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215962","spectrum_index":4293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142326-59-8","exact_mass":363.066,"inchikey":"FLVRDMUHUXVRET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.074,"smiles":"O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016215963","spectrum_index":4294},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142326-59-8","exact_mass":363.066,"inchikey":"FLVRDMUHUXVRET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.056,"smiles":"O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016215964","spectrum_index":4295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A-85783","exact_mass":510.152,"inchikey":"YGUVFPOGHIKVPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.16,"smiles":"CN(C)C(=O)n1cc(C(=O)c2c3CSC(c4cnccc4)n3cc2)c2c1cc(-c1ccc(F)cc1)cc2","spectrum_id":"CCMSLIB00016215965","spectrum_index":4296},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tipranavir","exact_mass":602.207,"inchikey":"SUJUHGSWHZTSEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.196,"smiles":"CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1","spectrum_id":"CCMSLIB00016215966","spectrum_index":4297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terameprocol","exact_mass":358.215,"inchikey":"ORQFDHFZSMXRLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.223,"smiles":"COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1","spectrum_id":"CCMSLIB00016215967","spectrum_index":4298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atropine oxide","exact_mass":305.163,"inchikey":"HGWPFSBHDACWNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.171,"smiles":"C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016215968","spectrum_index":4299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Onvansertib","exact_mass":532.216,"inchikey":"QHLVBNKYJGBCQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.224,"smiles":"CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1","spectrum_id":"CCMSLIB00016215969","spectrum_index":4300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vilazodone","exact_mass":441.216,"inchikey":"SGEGOXDYSFKCPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.224,"smiles":"N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1","spectrum_id":"CCMSLIB00016215970","spectrum_index":4301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11198988","exact_mass":521.274,"inchikey":"UCQXHOZNZSIQIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.281,"smiles":"CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1","spectrum_id":"CCMSLIB00016215971","spectrum_index":4302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pexidartinib","exact_mass":417.097,"inchikey":"JGWRKYUXBBNENE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.105,"smiles":"FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1","spectrum_id":"CCMSLIB00016215972","spectrum_index":4303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bifeprunox","exact_mass":385.179,"inchikey":"CYGODHVAJQTCBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.187,"smiles":"O=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4)CC3)c2o1","spectrum_id":"CCMSLIB00016215973","spectrum_index":4304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"protriptyline","exact_mass":263.168,"inchikey":"BWPIARFWQZKAIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.176,"smiles":"CNCCCC1c2ccccc2C=Cc2ccccc21","spectrum_id":"CCMSLIB00016215974","spectrum_index":4305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apadoline","exact_mass":395.204,"inchikey":"KXMAIWXPZGQNCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.211,"smiles":"CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1","spectrum_id":"CCMSLIB00016215975","spectrum_index":4306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-194449","exact_mass":544.129,"inchikey":"FUKHGCVTMAEHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.137,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016215976","spectrum_index":4307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metixene","exact_mass":309.155,"inchikey":"MJFJKKXQDNNUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.163,"smiles":"CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1","spectrum_id":"CCMSLIB00016215977","spectrum_index":4308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alnespirone","exact_mass":442.283,"inchikey":"DLLULNTXJPATBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.291,"smiles":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2","spectrum_id":"CCMSLIB00016215978","spectrum_index":4309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142326-59-8","exact_mass":363.066,"inchikey":"FLVRDMUHUXVRET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.074,"smiles":"O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016215979","spectrum_index":4310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3265234","exact_mass":504.98,"inchikey":"GAQWKARFCURWKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.988,"smiles":"COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1","spectrum_id":"CCMSLIB00016215980","spectrum_index":4311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EFINACONAZOLE","exact_mass":348.177,"inchikey":"NFEZZTICAUWDHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.184,"smiles":"C=C1CCN(C(C)C(O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1","spectrum_id":"CCMSLIB00016215981","spectrum_index":4312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYPROHEPTADINE","exact_mass":287.168,"inchikey":"JJCFRYNCJDLXIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.175,"smiles":"CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1","spectrum_id":"CCMSLIB00016215982","spectrum_index":4313},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mericitabine","exact_mass":399.182,"inchikey":"MLESJYFEMSJZLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.172,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016215983","spectrum_index":4314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163018","exact_mass":530.235,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.242,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016215984","spectrum_index":4315},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisacodyl","exact_mass":361.13,"inchikey":"KHOITXIGCFIULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.094,"smiles":"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016215986","spectrum_index":4316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisacodyl","exact_mass":361.13,"inchikey":"KHOITXIGCFIULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.138,"smiles":"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016215987","spectrum_index":4317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-Gingerol","exact_mass":294.183,"inchikey":"NLDDIKRKFXEWBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.19,"smiles":"CCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1","spectrum_id":"CCMSLIB00016215988","spectrum_index":4318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HYDROCORTISONE VALERATE","exact_mass":446.267,"inchikey":"FZCHYNWYXKICIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.275,"smiles":"CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016215989","spectrum_index":4319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FILOREXANT","exact_mass":420.196,"inchikey":"NPFDWHQSDBWQLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.203,"smiles":"Cc1cc(C(=O)N2CC(COc3ncc(F)cc3)CCC2C)c(-c2ncccn2)cc1","spectrum_id":"CCMSLIB00016215990","spectrum_index":4320},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FILOREXANT","exact_mass":420.196,"inchikey":"NPFDWHQSDBWQLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.185,"smiles":"Cc1cc(C(=O)N2CC(COc3ncc(F)cc3)CCC2C)c(-c2ncccn2)cc1","spectrum_id":"CCMSLIB00016215991","spectrum_index":4321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A-85783","exact_mass":510.152,"inchikey":"YGUVFPOGHIKVPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.16,"smiles":"CN(C)C(=O)n1cc(C(=O)c2c3CSC(c4cnccc4)n3cc2)c2c1cc(-c1ccc(F)cc1)cc2","spectrum_id":"CCMSLIB00016215992","spectrum_index":4322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.29,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.298,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016215993","spectrum_index":4323},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.29,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.28,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016215994","spectrum_index":4324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terameprocol","exact_mass":358.214,"inchikey":"ORQFDHFZSMXRLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.222,"smiles":"COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1","spectrum_id":"CCMSLIB00016215995","spectrum_index":4325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atropine oxide","exact_mass":305.163,"inchikey":"HGWPFSBHDACWNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.171,"smiles":"C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016215996","spectrum_index":4326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Onvansertib","exact_mass":532.216,"inchikey":"QHLVBNKYJGBCQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.224,"smiles":"CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1","spectrum_id":"CCMSLIB00016215997","spectrum_index":4327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"protriptyline","exact_mass":263.168,"inchikey":"BWPIARFWQZKAIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.175,"smiles":"CNCCCC1c2ccccc2C=Cc2ccccc21","spectrum_id":"CCMSLIB00016215998","spectrum_index":4328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alnespirone","exact_mass":442.284,"inchikey":"DLLULNTXJPATBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.292,"smiles":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2","spectrum_id":"CCMSLIB00016215999","spectrum_index":4329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3265234","exact_mass":504.98,"inchikey":"GAQWKARFCURWKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.988,"smiles":"COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1","spectrum_id":"CCMSLIB00016216000","spectrum_index":4330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bifluranol","exact_mass":292.129,"inchikey":"RDVXUHOSYIBGBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.137,"smiles":"CCC(c1cc(F)c(O)cc1)C(C)c1cc(F)c(O)cc1","spectrum_id":"CCMSLIB00016216001","spectrum_index":4331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EFINACONAZOLE","exact_mass":348.176,"inchikey":"NFEZZTICAUWDHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.184,"smiles":"C=C1CCN(C(C)C(O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1","spectrum_id":"CCMSLIB00016216002","spectrum_index":4332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vilazodone","exact_mass":441.217,"inchikey":"SGEGOXDYSFKCPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.225,"smiles":"N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1","spectrum_id":"CCMSLIB00016216003","spectrum_index":4333},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11198988","exact_mass":521.274,"inchikey":"UCQXHOZNZSIQIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.264,"smiles":"CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1","spectrum_id":"CCMSLIB00016216005","spectrum_index":4334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11198988","exact_mass":521.274,"inchikey":"UCQXHOZNZSIQIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.282,"smiles":"CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1","spectrum_id":"CCMSLIB00016216006","spectrum_index":4335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pexidartinib","exact_mass":417.097,"inchikey":"JGWRKYUXBBNENE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.104,"smiles":"FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1","spectrum_id":"CCMSLIB00016216007","spectrum_index":4336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bifeprunox","exact_mass":385.179,"inchikey":"CYGODHVAJQTCBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.187,"smiles":"O=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4)CC3)c2o1","spectrum_id":"CCMSLIB00016216008","spectrum_index":4337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYPROHEPTADINE","exact_mass":287.168,"inchikey":"JJCFRYNCJDLXIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.176,"smiles":"CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1","spectrum_id":"CCMSLIB00016216009","spectrum_index":4338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apadoline","exact_mass":395.203,"inchikey":"KXMAIWXPZGQNCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.211,"smiles":"CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1","spectrum_id":"CCMSLIB00016216010","spectrum_index":4339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163018","exact_mass":530.236,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.243,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016216011","spectrum_index":4340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-194449","exact_mass":544.13,"inchikey":"FUKHGCVTMAEHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.138,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016216012","spectrum_index":4341},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-194449","exact_mass":544.13,"inchikey":"FUKHGCVTMAEHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.12,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016216013","spectrum_index":4342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metixene","exact_mass":309.155,"inchikey":"MJFJKKXQDNNUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.163,"smiles":"CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1","spectrum_id":"CCMSLIB00016216014","spectrum_index":4343},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisacodyl","exact_mass":361.13,"inchikey":"KHOITXIGCFIULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.094,"smiles":"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016216015","spectrum_index":4344},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisacodyl","exact_mass":361.13,"inchikey":"KHOITXIGCFIULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.12,"smiles":"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016216016","spectrum_index":4345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisacodyl","exact_mass":361.13,"inchikey":"KHOITXIGCFIULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.138,"smiles":"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016216017","spectrum_index":4346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-Gingerol","exact_mass":294.182,"inchikey":"NLDDIKRKFXEWBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.19,"smiles":"CCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1","spectrum_id":"CCMSLIB00016216018","spectrum_index":4347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HYDROCORTISONE VALERATE","exact_mass":446.267,"inchikey":"FZCHYNWYXKICIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.275,"smiles":"CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016216019","spectrum_index":4348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142326-59-8","exact_mass":363.066,"inchikey":"FLVRDMUHUXVRET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.074,"smiles":"O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016216020","spectrum_index":4349},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142326-59-8","exact_mass":363.066,"inchikey":"FLVRDMUHUXVRET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.056,"smiles":"O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016216021","spectrum_index":4350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Andrographolide","exact_mass":350.207,"inchikey":"BOJKULTULYSRAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.215,"smiles":"C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O","spectrum_id":"CCMSLIB00016216022","spectrum_index":4351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A-85783","exact_mass":510.154,"inchikey":"YGUVFPOGHIKVPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.161,"smiles":"CN(C)C(=O)n1cc(C(=O)c2c3CSC(c4cnccc4)n3cc2)c2c1cc(-c1ccc(F)cc1)cc2","spectrum_id":"CCMSLIB00016216023","spectrum_index":4352},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tipranavir","exact_mass":602.207,"inchikey":"SUJUHGSWHZTSEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.197,"smiles":"CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1","spectrum_id":"CCMSLIB00016216024","spectrum_index":4353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.289,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.297,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016216025","spectrum_index":4354},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.289,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.279,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016216026","spectrum_index":4355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terameprocol","exact_mass":358.214,"inchikey":"ORQFDHFZSMXRLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.222,"smiles":"COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1","spectrum_id":"CCMSLIB00016216027","spectrum_index":4356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"declopramide","exact_mass":269.129,"inchikey":"YEYAKZXEBSVURO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.137,"smiles":"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1","spectrum_id":"CCMSLIB00016216028","spectrum_index":4357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinidine","exact_mass":324.184,"inchikey":"LOUPRKONTZGTKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.192,"smiles":"C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1","spectrum_id":"CCMSLIB00016216029","spectrum_index":4358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sutidiazine","exact_mass":465.276,"inchikey":"HKPQFVAUXAZCDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.284,"smiles":"Cc1c(F)c(C2CC2)cc(Nc2ncc(N3CCN(C)C(C)C3)c(Nc3nn(C)c(C)c3)n2)n1","spectrum_id":"CCMSLIB00016216030","spectrum_index":4359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telatinib","exact_mass":409.094,"inchikey":"QFCXANHHBCGMAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.102,"smiles":"CNC(=O)c1nccc(COc2c3occc3c(Nc3ccc(Cl)cc3)nn2)c1","spectrum_id":"CCMSLIB00016216031","spectrum_index":4360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-223131","exact_mass":383.053,"inchikey":"QESHSZWKJULSAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.061,"smiles":"O=c1[nH]c2c(cc(C(F)(F)F)cc2)c(-c2c(O)ccc(Cl)c2)c1CCO","spectrum_id":"CCMSLIB00016216032","spectrum_index":4361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL209569","exact_mass":585.138,"inchikey":"VZBVEWNPFLFUCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.146,"smiles":"CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1","spectrum_id":"CCMSLIB00016216033","spectrum_index":4362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PGE1 alcohol","exact_mass":340.259,"inchikey":"CMHCOGHTKXUQKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.267,"smiles":"CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCCO","spectrum_id":"CCMSLIB00016216034","spectrum_index":4363},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefotetan","exact_mass":575.003,"inchikey":"SRZNHPXWXCNNDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.993,"smiles":"COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21","spectrum_id":"CCMSLIB00016216035","spectrum_index":4364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefotetan","exact_mass":575.003,"inchikey":"SRZNHPXWXCNNDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.011,"smiles":"COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21","spectrum_id":"CCMSLIB00016216036","spectrum_index":4365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Exatecan","exact_mass":435.16,"inchikey":"ZVYVPGLRVWUPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.168,"smiles":"CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N","spectrum_id":"CCMSLIB00016216037","spectrum_index":4366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprea1_400050","exact_mass":381.112,"inchikey":"OLNJLTFSGFZCKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.12,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1","spectrum_id":"CCMSLIB00016216038","spectrum_index":4367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161302-38-1","exact_mass":543.331,"inchikey":"KKRYDPVDJYCEER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.339,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016216040","spectrum_index":4368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.122,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.13,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016216041","spectrum_index":4369},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.122,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.112,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016216042","spectrum_index":4370},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM 534","exact_mass":416.267,"inchikey":"OFCXZLBZYMCRLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.257,"smiles":"CCOC(=O)C(C)(C)CCCCOc1ccc(OCCCCCn2ccnc2)cc1","spectrum_id":"CCMSLIB00016216043","spectrum_index":4371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM 534","exact_mass":416.267,"inchikey":"OFCXZLBZYMCRLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.275,"smiles":"CCOC(=O)C(C)(C)CCCCOc1ccc(OCCCCCn2ccnc2)cc1","spectrum_id":"CCMSLIB00016216044","spectrum_index":4372},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ansamitocin P-3","exact_mass":634.266,"inchikey":"OPQNCARIZFLNLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":657.256,"smiles":"COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2","spectrum_id":"CCMSLIB00016216045","spectrum_index":4373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ansamitocin P-3","exact_mass":634.266,"inchikey":"OPQNCARIZFLNLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":635.274,"smiles":"COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2","spectrum_id":"CCMSLIB00016216046","spectrum_index":4374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losmiprofen","exact_mass":318.066,"inchikey":"JQYJAGNNCNBFRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.074,"smiles":"Cc1c(C(=O)c2ccc(Cl)cc2)cccc1OC(C)C(=O)O","spectrum_id":"CCMSLIB00016216047","spectrum_index":4375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ki16425","exact_mass":474.102,"inchikey":"LLIFMNUXGDHTRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.11,"smiles":"Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl","spectrum_id":"CCMSLIB00016216048","spectrum_index":4376},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ki16425","exact_mass":474.102,"inchikey":"LLIFMNUXGDHTRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.091,"smiles":"Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl","spectrum_id":"CCMSLIB00016216049","spectrum_index":4377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALGESTONE ACETOPHENIDE","exact_mass":448.261,"inchikey":"AHBKIEXBQNRDNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.269,"smiles":"CC(=O)C12OC(C)(c3ccccc3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016216050","spectrum_index":4378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"declopramide","exact_mass":269.13,"inchikey":"YEYAKZXEBSVURO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.138,"smiles":"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1","spectrum_id":"CCMSLIB00016216051","spectrum_index":4379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinidine","exact_mass":324.184,"inchikey":"LOUPRKONTZGTKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.192,"smiles":"C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1","spectrum_id":"CCMSLIB00016216052","spectrum_index":4380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefotetan","exact_mass":575.001,"inchikey":"SRZNHPXWXCNNDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.009,"smiles":"COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21","spectrum_id":"CCMSLIB00016216053","spectrum_index":4381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telatinib","exact_mass":409.094,"inchikey":"QFCXANHHBCGMAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.102,"smiles":"CNC(=O)c1nccc(COc2c3occc3c(Nc3ccc(Cl)cc3)nn2)c1","spectrum_id":"CCMSLIB00016216054","spectrum_index":4382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-223131","exact_mass":383.053,"inchikey":"QESHSZWKJULSAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.061,"smiles":"O=c1[nH]c2c(cc(C(F)(F)F)cc2)c(-c2c(O)ccc(Cl)c2)c1CCO","spectrum_id":"CCMSLIB00016216055","spectrum_index":4383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OMS-527","exact_mass":353.185,"inchikey":"BBEQXRUPYAKWEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.193,"smiles":"COc1c(-c2nc(=O)c3c([nH]2)c(C)nn3C2CCCCC2)ccc(N)c1","spectrum_id":"CCMSLIB00016216056","spectrum_index":4384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL209569","exact_mass":585.136,"inchikey":"VZBVEWNPFLFUCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.144,"smiles":"CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1","spectrum_id":"CCMSLIB00016216057","spectrum_index":4385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PGE1 alcohol","exact_mass":340.258,"inchikey":"CMHCOGHTKXUQKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.266,"smiles":"CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCCO","spectrum_id":"CCMSLIB00016216058","spectrum_index":4386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Exatecan","exact_mass":435.16,"inchikey":"ZVYVPGLRVWUPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.168,"smiles":"CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N","spectrum_id":"CCMSLIB00016216059","spectrum_index":4387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprea1_400050","exact_mass":381.112,"inchikey":"OLNJLTFSGFZCKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.12,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1","spectrum_id":"CCMSLIB00016216060","spectrum_index":4388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sutidiazine","exact_mass":465.276,"inchikey":"HKPQFVAUXAZCDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.284,"smiles":"Cc1c(F)c(C2CC2)cc(Nc2ncc(N3CCN(C)C(C)C3)c(Nc3nn(C)c(C)c3)n2)n1","spectrum_id":"CCMSLIB00016216061","spectrum_index":4389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PLX647","exact_mass":382.14,"inchikey":"NODCQQSEMCESEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.148,"smiles":"FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1","spectrum_id":"CCMSLIB00016216062","spectrum_index":4390},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161302-38-1","exact_mass":543.331,"inchikey":"KKRYDPVDJYCEER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.32,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016216063","spectrum_index":4391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"161302-38-1","exact_mass":543.331,"inchikey":"KKRYDPVDJYCEER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.338,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016216064","spectrum_index":4392},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.123,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.113,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016216065","spectrum_index":4393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.123,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.131,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016216066","spectrum_index":4394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM 534","exact_mass":416.267,"inchikey":"OFCXZLBZYMCRLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.275,"smiles":"CCOC(=O)C(C)(C)CCCCOc1ccc(OCCCCCn2ccnc2)cc1","spectrum_id":"CCMSLIB00016216067","spectrum_index":4395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"manidipine","exact_mass":610.278,"inchikey":"ANEBWFXPVPTEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.286,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216069","spectrum_index":4396},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ansamitocin P-3","exact_mass":634.265,"inchikey":"OPQNCARIZFLNLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":657.255,"smiles":"COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2","spectrum_id":"CCMSLIB00016216070","spectrum_index":4397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ansamitocin P-3","exact_mass":634.265,"inchikey":"OPQNCARIZFLNLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":635.273,"smiles":"COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2","spectrum_id":"CCMSLIB00016216071","spectrum_index":4398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losmiprofen","exact_mass":318.066,"inchikey":"JQYJAGNNCNBFRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.074,"smiles":"Cc1c(C(=O)c2ccc(Cl)cc2)cccc1OC(C)C(=O)O","spectrum_id":"CCMSLIB00016216072","spectrum_index":4399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ki16425","exact_mass":474.101,"inchikey":"LLIFMNUXGDHTRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.109,"smiles":"Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl","spectrum_id":"CCMSLIB00016216073","spectrum_index":4400},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ki16425","exact_mass":474.101,"inchikey":"LLIFMNUXGDHTRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.091,"smiles":"Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl","spectrum_id":"CCMSLIB00016216074","spectrum_index":4401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALGESTONE ACETOPHENIDE","exact_mass":448.261,"inchikey":"AHBKIEXBQNRDNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.269,"smiles":"CC(=O)C12OC(C)(c3ccccc3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016216075","spectrum_index":4402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-03382792","exact_mass":433.238,"inchikey":"AGMOFKKOVMRGAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.246,"smiles":"CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2c1ccc(F)c2","spectrum_id":"CCMSLIB00016216077","spectrum_index":4403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adamexine","exact_mass":468.041,"inchikey":"HJJAXSOTUNRQSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.049,"smiles":"CC(=O)Nc1c(CN(C)C23CC4CC(CC(C4)C2)C3)cc(Br)cc1Br","spectrum_id":"CCMSLIB00016216078","spectrum_index":4404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dihydrolenperone","exact_mass":373.186,"inchikey":"ICAYNKLSQSKOJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.194,"smiles":"O=C(CCCN1CCC(C(O)c2ccc(F)cc2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216079","spectrum_index":4405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flibanserin","exact_mass":390.167,"inchikey":"PPRRDFIXUUSXRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.175,"smiles":"O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016216080","spectrum_index":4406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SE 063","exact_mass":561.274,"inchikey":"QQBJVZITBVPJOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.282,"smiles":"Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016216081","spectrum_index":4407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clopidogrel","exact_mass":321.059,"inchikey":"GKTWGGQPFAXNFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.067,"smiles":"COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1","spectrum_id":"CCMSLIB00016216082","spectrum_index":4408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB1 antagonist 1","exact_mass":460.123,"inchikey":"GTOMRUVXHAYDFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.131,"smiles":"CC(c1ccc(C#N)cc1)N1CCN(c2c(Cl)cc(C#N)cc2)C(c2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016216083","spectrum_index":4409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IMD-0560","exact_mass":426.964,"inchikey":"SVGRIJCSKWXOPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.972,"smiles":"O=C(Nc1c(C(F)(F)F)ccc(C(F)(F)F)c1)c1c(O)ccc(Br)c1","spectrum_id":"CCMSLIB00016216084","spectrum_index":4410},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racemic Tamsulosin","exact_mass":408.172,"inchikey":"DRHKJLXJIQTDTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.162,"smiles":"CCOc1ccccc1OCCNC(C)Cc1cc(S(N)(=O)=O)c(OC)cc1","spectrum_id":"CCMSLIB00016216087","spectrum_index":4411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racemic Tamsulosin","exact_mass":408.172,"inchikey":"DRHKJLXJIQTDTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.18,"smiles":"CCOc1ccccc1OCCNC(C)Cc1cc(S(N)(=O)=O)c(OC)cc1","spectrum_id":"CCMSLIB00016216088","spectrum_index":4412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoloperone","exact_mass":397.181,"inchikey":"FCMGKQUKZIJJSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.189,"smiles":"COc1ccccc1N1CCN(CCc2c(-c3ccc(F)cc3)[nH]c(=O)o2)CC1","spectrum_id":"CCMSLIB00016216089","spectrum_index":4413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meprotixol","exact_mass":329.145,"inchikey":"LAYVFLWAVIGDLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.153,"smiles":"COc1cc2c(cc1)Sc1ccccc1C2(O)CCCN(C)C","spectrum_id":"CCMSLIB00016216090","spectrum_index":4414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143943-72-0","exact_mass":420.125,"inchikey":"ASOBQUGZPVVXJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.133,"smiles":"O=C(c1c2-c3c(ccc(Cl)c3)CCn2c(=O)c(-c2ccccc2)c1)N1CCC(O)C1","spectrum_id":"CCMSLIB00016216092","spectrum_index":4415},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidazenil","exact_mass":398.018,"inchikey":"OCJHYHKWUWSHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.008,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016216093","spectrum_index":4416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidazenil","exact_mass":398.018,"inchikey":"OCJHYHKWUWSHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.026,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016216094","spectrum_index":4417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CS-0777","exact_mass":342.231,"inchikey":"YXEQXPNSBUIRDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.239,"smiles":"Cc1ccc(CCCC(=O)c2ccc(CCC(C)(N)CO)n2C)cc1","spectrum_id":"CCMSLIB00016216095","spectrum_index":4418},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SRT3109","exact_mass":475.116,"inchikey":"QVKPEMXUBULFBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.106,"smiles":"CC(Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)C(O)CO","spectrum_id":"CCMSLIB00016216097","spectrum_index":4419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SRT3109","exact_mass":475.116,"inchikey":"QVKPEMXUBULFBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.124,"smiles":"CC(Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)C(O)CO","spectrum_id":"CCMSLIB00016216098","spectrum_index":4420},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bindarit","exact_mass":324.148,"inchikey":"MTHORRSSURHQPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.137,"smiles":"CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016216099","spectrum_index":4421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bindarit","exact_mass":324.148,"inchikey":"MTHORRSSURHQPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.155,"smiles":"CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016216100","spectrum_index":4422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emapunil","exact_mass":401.185,"inchikey":"NBMBIEOUVBHEBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.193,"smiles":"CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21","spectrum_id":"CCMSLIB00016216101","spectrum_index":4423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.105,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.113,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016216102","spectrum_index":4424},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.105,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.094,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016216103","spectrum_index":4425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1178000","exact_mass":416.126,"inchikey":"VJWJTNIBNOJJIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.134,"smiles":"COc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016216104","spectrum_index":4426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amethopterin","exact_mass":454.171,"inchikey":"FBOZXECLQNJBKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.179,"smiles":"CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016216105","spectrum_index":4427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoloperone","exact_mass":397.181,"inchikey":"FCMGKQUKZIJJSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.189,"smiles":"COc1ccccc1N1CCN(CCc2c(-c3ccc(F)cc3)[nH]c(=O)o2)CC1","spectrum_id":"CCMSLIB00016216106","spectrum_index":4428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SE 063","exact_mass":561.274,"inchikey":"QQBJVZITBVPJOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.282,"smiles":"Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016216107","spectrum_index":4429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clopidogrel","exact_mass":321.059,"inchikey":"GKTWGGQPFAXNFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.067,"smiles":"COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1","spectrum_id":"CCMSLIB00016216108","spectrum_index":4430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB1 antagonist 1","exact_mass":460.122,"inchikey":"GTOMRUVXHAYDFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.13,"smiles":"CC(c1ccc(C#N)cc1)N1CCN(c2c(Cl)cc(C#N)cc2)C(c2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016216109","spectrum_index":4431},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4105-38-8","exact_mass":370.101,"inchikey":"AUFUWRKPQLGTGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.091,"smiles":"CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016216110","spectrum_index":4432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racemic Tamsulosin","exact_mass":408.173,"inchikey":"DRHKJLXJIQTDTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.18,"smiles":"CCOc1ccccc1OCCNC(C)Cc1cc(S(N)(=O)=O)c(OC)cc1","spectrum_id":"CCMSLIB00016216112","spectrum_index":4433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meprotixol","exact_mass":329.145,"inchikey":"LAYVFLWAVIGDLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.153,"smiles":"COc1cc2c(cc1)Sc1ccccc1C2(O)CCCN(C)C","spectrum_id":"CCMSLIB00016216113","spectrum_index":4434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flibanserin","exact_mass":390.167,"inchikey":"PPRRDFIXUUSXRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.175,"smiles":"O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016216114","spectrum_index":4435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143943-72-0","exact_mass":420.124,"inchikey":"ASOBQUGZPVVXJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.132,"smiles":"O=C(c1c2-c3c(ccc(Cl)c3)CCn2c(=O)c(-c2ccccc2)c1)N1CCC(O)C1","spectrum_id":"CCMSLIB00016216116","spectrum_index":4436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidazenil","exact_mass":398.018,"inchikey":"OCJHYHKWUWSHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.026,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016216117","spectrum_index":4437},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidazenil","exact_mass":398.018,"inchikey":"OCJHYHKWUWSHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.008,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016216118","spectrum_index":4438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bindarit","exact_mass":324.147,"inchikey":"MTHORRSSURHQPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.155,"smiles":"CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016216119","spectrum_index":4439},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bindarit","exact_mass":324.147,"inchikey":"MTHORRSSURHQPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.137,"smiles":"CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016216120","spectrum_index":4440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emapunil","exact_mass":401.186,"inchikey":"NBMBIEOUVBHEBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.194,"smiles":"CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21","spectrum_id":"CCMSLIB00016216121","spectrum_index":4441},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.105,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.095,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016216122","spectrum_index":4442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.104,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.112,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016216123","spectrum_index":4443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CS-0777","exact_mass":342.237,"inchikey":"YXEQXPNSBUIRDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.245,"smiles":"Cc1ccc(CCCC(=O)c2ccc(CCC(C)(N)CO)n2C)cc1","spectrum_id":"CCMSLIB00016216124","spectrum_index":4444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1178000","exact_mass":416.125,"inchikey":"VJWJTNIBNOJJIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.133,"smiles":"COc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016216125","spectrum_index":4445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oestrone deriv. 5","exact_mass":364.128,"inchikey":"OPFKWSWJXPDBJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.136,"smiles":"CC12CCC3c4c(cc(OP(C)(O)=S)cc4)CCC3C1CCC2=O","spectrum_id":"CCMSLIB00016216126","spectrum_index":4446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Razoxane","exact_mass":268.117,"inchikey":"BMKDZUISNHGIBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":269.125,"smiles":"CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1","spectrum_id":"CCMSLIB00016216127","spectrum_index":4447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-563","exact_mass":359.217,"inchikey":"IFBKFXWWJPFRDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.225,"smiles":"NC(N)=NCCCCCCC(=O)NCC(O)CC(=O)NCCC(=O)O","spectrum_id":"CCMSLIB00016216128","spectrum_index":4448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OFORNINE","exact_mass":281.153,"inchikey":"YMODINPJYNHPTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.161,"smiles":"O=C(c1ccccc1Nc1ccncc1)N1CCCCC1","spectrum_id":"CCMSLIB00016216129","spectrum_index":4449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ROXATIDINE ACETATE","exact_mass":348.205,"inchikey":"SMTZFNFIKUPEJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.213,"smiles":"CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016216130","spectrum_index":4450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Plasmocid","exact_mass":287.2,"inchikey":"WIPRQKODGRKUEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.208,"smiles":"CCN(CC)CCCNc1c2ncccc2cc(OC)c1","spectrum_id":"CCMSLIB00016216131","spectrum_index":4451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talinolol","exact_mass":363.252,"inchikey":"MXFWWQICDIZSOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.26,"smiles":"CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1","spectrum_id":"CCMSLIB00016216132","spectrum_index":4452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pritelivir","exact_mass":402.082,"inchikey":"IVZKZONQVYTCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.09,"smiles":"Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1","spectrum_id":"CCMSLIB00016216133","spectrum_index":4453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"334998-36-6","exact_mass":550.315,"inchikey":"WPHXYKUPFJRJDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.323,"smiles":"COc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3cc4c(cc3)OCO4)C2)c1","spectrum_id":"CCMSLIB00016216134","spectrum_index":4454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"128104-27-8","exact_mass":314.123,"inchikey":"QICRNCJSHVCVCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.131,"smiles":"CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216135","spectrum_index":4455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amineptine","exact_mass":337.204,"inchikey":"ONNOFKFOZAJDHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.212,"smiles":"O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016216136","spectrum_index":4456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milverine","exact_mass":288.162,"inchikey":"KMZHYAUKFHLFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.17,"smiles":"c1ccc(C(CCNc2ccncc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016216137","spectrum_index":4457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Broxaldine","exact_mass":418.916,"inchikey":"IJTPLVAAROHGGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.924,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016216138","spectrum_index":4458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCT245737","exact_mass":379.137,"inchikey":"YBYYWUUUGCNAHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.145,"smiles":"N#Cc1cnc(Nc2ncc(C(F)(F)F)c(NCC3CNCCO3)c2)cn1","spectrum_id":"CCMSLIB00016216139","spectrum_index":4459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Debio 0932","exact_mass":442.216,"inchikey":"RVJIQAYFTOPTKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.223,"smiles":"CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2","spectrum_id":"CCMSLIB00016216140","spectrum_index":4460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelitrexol","exact_mass":463.153,"inchikey":"QXOPTIPQEVJERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.16,"smiles":"Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016216141","spectrum_index":4461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carmoterol","exact_mass":368.174,"inchikey":"IHOXNOQMRZISPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.182,"smiles":"COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1","spectrum_id":"CCMSLIB00016216142","spectrum_index":4462},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carmoterol","exact_mass":368.174,"inchikey":"IHOXNOQMRZISPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.164,"smiles":"COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1","spectrum_id":"CCMSLIB00016216143","spectrum_index":4463},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RPR 200765A","exact_mass":452.186,"inchikey":"YEQUJOKCSZTBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.176,"smiles":"CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1","spectrum_id":"CCMSLIB00016216144","spectrum_index":4464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RPR 200765A","exact_mass":452.186,"inchikey":"YEQUJOKCSZTBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.194,"smiles":"CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1","spectrum_id":"CCMSLIB00016216145","spectrum_index":4465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantoprazole","exact_mass":383.075,"inchikey":"IQPSEEYGBUAQFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.082,"smiles":"COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC","spectrum_id":"CCMSLIB00016216147","spectrum_index":4466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linsitinib","exact_mass":421.191,"inchikey":"PKCDDUHJAFVJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.198,"smiles":"CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1","spectrum_id":"CCMSLIB00016216148","spectrum_index":4467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.154,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016216149","spectrum_index":4468},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.136,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016216150","spectrum_index":4469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doravirine","exact_mass":425.05,"inchikey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.058,"smiles":"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O","spectrum_id":"CCMSLIB00016216152","spectrum_index":4470},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doravirine","exact_mass":425.05,"inchikey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.04,"smiles":"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O","spectrum_id":"CCMSLIB00016216153","spectrum_index":4471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lifibrate","exact_mass":409.086,"inchikey":"QDGIAPPCJRFVEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.093,"smiles":"CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016216154","spectrum_index":4472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gemcabene","exact_mass":302.209,"inchikey":"SDMBRCRVFFHJKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.217,"smiles":"CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016216156","spectrum_index":4473},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinaciguat","exact_mass":565.283,"inchikey":"WPYWMXNXEZFMAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.273,"smiles":"O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016216157","spectrum_index":4474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinaciguat","exact_mass":565.283,"inchikey":"WPYWMXNXEZFMAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.291,"smiles":"O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016216158","spectrum_index":4475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edonentan","exact_mass":536.21,"inchikey":"ORJRYNKVKJAJPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.217,"smiles":"Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1","spectrum_id":"CCMSLIB00016216159","spectrum_index":4476},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edonentan","exact_mass":536.21,"inchikey":"ORJRYNKVKJAJPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.199,"smiles":"Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1","spectrum_id":"CCMSLIB00016216160","spectrum_index":4477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"897644-83-6","exact_mass":426.07,"inchikey":"OHMPXDCOVKOOAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.078,"smiles":"O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016216161","spectrum_index":4478},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.051,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.04,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216162","spectrum_index":4479},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.051,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.048,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216163","spectrum_index":4480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.051,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.058,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216164","spectrum_index":4481},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163184","exact_mass":493.215,"inchikey":"PMTAPPFWZKPDLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.204,"smiles":"COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016216165","spectrum_index":4482},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163184","exact_mass":493.215,"inchikey":"PMTAPPFWZKPDLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.178,"smiles":"COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016216166","spectrum_index":4483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163184","exact_mass":493.215,"inchikey":"PMTAPPFWZKPDLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.222,"smiles":"COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016216167","spectrum_index":4484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-563","exact_mass":359.217,"inchikey":"IFBKFXWWJPFRDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.225,"smiles":"NC(N)=NCCCCCCC(=O)NCC(O)CC(=O)NCCC(=O)O","spectrum_id":"CCMSLIB00016216168","spectrum_index":4485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Debio 0932","exact_mass":442.215,"inchikey":"RVJIQAYFTOPTKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.223,"smiles":"CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2","spectrum_id":"CCMSLIB00016216169","spectrum_index":4486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OFORNINE","exact_mass":281.153,"inchikey":"YMODINPJYNHPTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.161,"smiles":"O=C(c1ccccc1Nc1ccncc1)N1CCCCC1","spectrum_id":"CCMSLIB00016216170","spectrum_index":4487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ROXATIDINE ACETATE","exact_mass":348.205,"inchikey":"SMTZFNFIKUPEJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.213,"smiles":"CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016216171","spectrum_index":4488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talinolol","exact_mass":363.253,"inchikey":"MXFWWQICDIZSOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.26,"smiles":"CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1","spectrum_id":"CCMSLIB00016216172","spectrum_index":4489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pritelivir","exact_mass":402.082,"inchikey":"IVZKZONQVYTCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.09,"smiles":"Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1","spectrum_id":"CCMSLIB00016216173","spectrum_index":4490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"334998-36-6","exact_mass":550.315,"inchikey":"WPHXYKUPFJRJDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.323,"smiles":"COc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3cc4c(cc3)OCO4)C2)c1","spectrum_id":"CCMSLIB00016216174","spectrum_index":4491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"128104-27-8","exact_mass":314.124,"inchikey":"QICRNCJSHVCVCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.132,"smiles":"CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216175","spectrum_index":4492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amineptine","exact_mass":337.204,"inchikey":"ONNOFKFOZAJDHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.212,"smiles":"O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016216176","spectrum_index":4493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-364735","exact_mass":371.128,"inchikey":"QWLNINWUBHHOLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.136,"smiles":"Cn1c(=O)c(C(=O)NCCO)c(O)c2c1cc(Cc1ccc(F)cc1)cn2","spectrum_id":"CCMSLIB00016216177","spectrum_index":4494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Broxaldine","exact_mass":418.916,"inchikey":"IJTPLVAAROHGGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.923,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016216178","spectrum_index":4495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelitrexol","exact_mass":463.153,"inchikey":"QXOPTIPQEVJERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.16,"smiles":"Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016216179","spectrum_index":4496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carmoterol","exact_mass":368.174,"inchikey":"IHOXNOQMRZISPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.182,"smiles":"COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1","spectrum_id":"CCMSLIB00016216180","spectrum_index":4497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RPR 200765A","exact_mass":452.186,"inchikey":"YEQUJOKCSZTBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.194,"smiles":"CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1","spectrum_id":"CCMSLIB00016216181","spectrum_index":4498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Plasmocid","exact_mass":287.2,"inchikey":"WIPRQKODGRKUEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.208,"smiles":"CCN(CC)CCCNc1c2ncccc2cc(OC)c1","spectrum_id":"CCMSLIB00016216182","spectrum_index":4499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linsitinib","exact_mass":421.19,"inchikey":"PKCDDUHJAFVJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.198,"smiles":"CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1","spectrum_id":"CCMSLIB00016216183","spectrum_index":4500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantoprazole","exact_mass":383.076,"inchikey":"IQPSEEYGBUAQFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.083,"smiles":"COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC","spectrum_id":"CCMSLIB00016216184","spectrum_index":4501},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.136,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016216185","spectrum_index":4502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.154,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016216186","spectrum_index":4503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milverine","exact_mass":288.163,"inchikey":"KMZHYAUKFHLFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.171,"smiles":"c1ccc(C(CCNc2ccncc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016216187","spectrum_index":4504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doravirine","exact_mass":425.051,"inchikey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.058,"smiles":"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O","spectrum_id":"CCMSLIB00016216188","spectrum_index":4505},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doravirine","exact_mass":425.051,"inchikey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.04,"smiles":"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O","spectrum_id":"CCMSLIB00016216189","spectrum_index":4506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lifibrate","exact_mass":409.085,"inchikey":"QDGIAPPCJRFVEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.093,"smiles":"CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016216190","spectrum_index":4507},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinaciguat","exact_mass":565.283,"inchikey":"WPYWMXNXEZFMAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.273,"smiles":"O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016216191","spectrum_index":4508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinaciguat","exact_mass":565.283,"inchikey":"WPYWMXNXEZFMAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.291,"smiles":"O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016216192","spectrum_index":4509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edonentan","exact_mass":536.209,"inchikey":"ORJRYNKVKJAJPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.217,"smiles":"Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1","spectrum_id":"CCMSLIB00016216193","spectrum_index":4510},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edonentan","exact_mass":536.209,"inchikey":"ORJRYNKVKJAJPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.199,"smiles":"Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1","spectrum_id":"CCMSLIB00016216194","spectrum_index":4511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"897644-83-6","exact_mass":426.069,"inchikey":"OHMPXDCOVKOOAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.077,"smiles":"O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016216195","spectrum_index":4512},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"897644-83-6","exact_mass":426.069,"inchikey":"OHMPXDCOVKOOAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.059,"smiles":"O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016216196","spectrum_index":4513},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.05,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.047,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216197","spectrum_index":4514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.05,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.058,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216198","spectrum_index":4515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163184","exact_mass":493.215,"inchikey":"PMTAPPFWZKPDLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.223,"smiles":"COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016216199","spectrum_index":4516},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163184","exact_mass":493.215,"inchikey":"PMTAPPFWZKPDLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.205,"smiles":"COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016216200","spectrum_index":4517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-563","exact_mass":359.217,"inchikey":"IFBKFXWWJPFRDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.225,"smiles":"NC(N)=NCCCCCCC(=O)NCC(O)CC(=O)NCCC(=O)O","spectrum_id":"CCMSLIB00016216201","spectrum_index":4518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Debio 0932","exact_mass":442.215,"inchikey":"RVJIQAYFTOPTKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.222,"smiles":"CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2","spectrum_id":"CCMSLIB00016216202","spectrum_index":4519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OFORNINE","exact_mass":281.153,"inchikey":"YMODINPJYNHPTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.161,"smiles":"O=C(c1ccccc1Nc1ccncc1)N1CCCCC1","spectrum_id":"CCMSLIB00016216203","spectrum_index":4520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ROXATIDINE ACETATE","exact_mass":348.205,"inchikey":"SMTZFNFIKUPEJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.213,"smiles":"CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016216204","spectrum_index":4521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talinolol","exact_mass":363.253,"inchikey":"MXFWWQICDIZSOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.261,"smiles":"CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1","spectrum_id":"CCMSLIB00016216205","spectrum_index":4522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pritelivir","exact_mass":402.082,"inchikey":"IVZKZONQVYTCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.089,"smiles":"Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1","spectrum_id":"CCMSLIB00016216206","spectrum_index":4523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"334998-36-6","exact_mass":550.316,"inchikey":"WPHXYKUPFJRJDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.323,"smiles":"COc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3cc4c(cc3)OCO4)C2)c1","spectrum_id":"CCMSLIB00016216207","spectrum_index":4524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"128104-27-8","exact_mass":314.124,"inchikey":"QICRNCJSHVCVCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.131,"smiles":"CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216208","spectrum_index":4525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amineptine","exact_mass":337.204,"inchikey":"ONNOFKFOZAJDHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.212,"smiles":"O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016216209","spectrum_index":4526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milverine","exact_mass":288.163,"inchikey":"KMZHYAUKFHLFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.171,"smiles":"c1ccc(C(CCNc2ccncc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016216210","spectrum_index":4527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Broxaldine","exact_mass":418.915,"inchikey":"IJTPLVAAROHGGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.923,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016216211","spectrum_index":4528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelitrexol","exact_mass":463.151,"inchikey":"QXOPTIPQEVJERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.159,"smiles":"Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016216212","spectrum_index":4529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carmoterol","exact_mass":368.174,"inchikey":"IHOXNOQMRZISPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.181,"smiles":"COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1","spectrum_id":"CCMSLIB00016216213","spectrum_index":4530},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carmoterol","exact_mass":368.174,"inchikey":"IHOXNOQMRZISPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.171,"smiles":"COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1","spectrum_id":"CCMSLIB00016216214","spectrum_index":4531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RPR 200765A","exact_mass":452.186,"inchikey":"YEQUJOKCSZTBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.193,"smiles":"CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1","spectrum_id":"CCMSLIB00016216215","spectrum_index":4532},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RPR 200765A","exact_mass":452.186,"inchikey":"YEQUJOKCSZTBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.175,"smiles":"CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1","spectrum_id":"CCMSLIB00016216216","spectrum_index":4533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Plasmocid","exact_mass":287.2,"inchikey":"WIPRQKODGRKUEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.208,"smiles":"CCN(CC)CCCNc1c2ncccc2cc(OC)c1","spectrum_id":"CCMSLIB00016216217","spectrum_index":4534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linsitinib","exact_mass":421.19,"inchikey":"PKCDDUHJAFVJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.198,"smiles":"CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1","spectrum_id":"CCMSLIB00016216218","spectrum_index":4535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pantoprazole","exact_mass":383.075,"inchikey":"IQPSEEYGBUAQFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.082,"smiles":"COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC","spectrum_id":"CCMSLIB00016216219","spectrum_index":4536},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.145,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.135,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016216220","spectrum_index":4537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.145,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.153,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016216221","spectrum_index":4538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-364735","exact_mass":371.127,"inchikey":"QWLNINWUBHHOLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.135,"smiles":"Cn1c(=O)c(C(=O)NCCO)c(O)c2c1cc(Cc1ccc(F)cc1)cn2","spectrum_id":"CCMSLIB00016216222","spectrum_index":4539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doravirine","exact_mass":425.05,"inchikey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.058,"smiles":"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O","spectrum_id":"CCMSLIB00016216225","spectrum_index":4540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lifibrate","exact_mass":409.084,"inchikey":"QDGIAPPCJRFVEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.092,"smiles":"CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016216226","spectrum_index":4541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gemcabene","exact_mass":302.209,"inchikey":"SDMBRCRVFFHJKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.217,"smiles":"CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016216227","spectrum_index":4542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinaciguat","exact_mass":565.282,"inchikey":"WPYWMXNXEZFMAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.289,"smiles":"O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016216228","spectrum_index":4543},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinaciguat","exact_mass":565.282,"inchikey":"WPYWMXNXEZFMAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.271,"smiles":"O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016216229","spectrum_index":4544},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edonentan","exact_mass":536.209,"inchikey":"ORJRYNKVKJAJPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.199,"smiles":"Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1","spectrum_id":"CCMSLIB00016216230","spectrum_index":4545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Edonentan","exact_mass":536.209,"inchikey":"ORJRYNKVKJAJPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.217,"smiles":"Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1","spectrum_id":"CCMSLIB00016216231","spectrum_index":4546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"897644-83-6","exact_mass":426.07,"inchikey":"OHMPXDCOVKOOAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.078,"smiles":"O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016216232","spectrum_index":4547},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.049,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.047,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216233","spectrum_index":4548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.049,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.057,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216234","spectrum_index":4549},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163184","exact_mass":493.214,"inchikey":"PMTAPPFWZKPDLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.204,"smiles":"COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016216235","spectrum_index":4550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163184","exact_mass":493.214,"inchikey":"PMTAPPFWZKPDLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.222,"smiles":"COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016216236","spectrum_index":4551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"astemizole","exact_mass":458.248,"inchikey":"GXDALQBWZGODGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.256,"smiles":"COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016216237","spectrum_index":4552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"152191-69-0","exact_mass":528.162,"inchikey":"UFXPVXIUMFFFED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.17,"smiles":"O=C(NCCCOc1cccc(CN2CCCCC2)c1)C12C3C4C1C1C2C3C1(Br)C41OCCO1","spectrum_id":"CCMSLIB00016216238","spectrum_index":4553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"procyclidine","exact_mass":287.224,"inchikey":"WYDUSKDSKCASEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.232,"smiles":"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016216239","spectrum_index":4554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taltobulin","exact_mass":473.325,"inchikey":"CNTMOLDWXSVYKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.333,"smiles":"CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1","spectrum_id":"CCMSLIB00016216240","spectrum_index":4555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pitolisant","exact_mass":295.17,"inchikey":"NNACHAUCXXVJSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.178,"smiles":"Clc1ccc(CCCOCCCN2CCCCC2)cc1","spectrum_id":"CCMSLIB00016216241","spectrum_index":4556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azalanstat","exact_mass":429.128,"inchikey":"VYNIUBZKEWJOJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.136,"smiles":"Nc1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1","spectrum_id":"CCMSLIB00016216242","spectrum_index":4557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALGESTONE","exact_mass":346.215,"inchikey":"CXDWHYOBSJTRJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.223,"smiles":"CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016216243","spectrum_index":4558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triflupromazine","exact_mass":352.122,"inchikey":"XSCGXQMFQXDFCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.13,"smiles":"CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2","spectrum_id":"CCMSLIB00016216244","spectrum_index":4559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Coumetarol","exact_mass":380.089,"inchikey":"BUCJFFQZPGTGPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.097,"smiles":"COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016216245","spectrum_index":4560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezlopitant","exact_mass":454.299,"inchikey":"XPNMCDYOYIKVGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.306,"smiles":"COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016216246","spectrum_index":4561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162192","exact_mass":466.143,"inchikey":"VXJBCDNRWKMNNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.15,"smiles":"CC1N(C(=O)c2ccccc2C(F)(F)F)CCOC1(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016216247","spectrum_index":4562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexamethasone valerate","exact_mass":476.257,"inchikey":"SNHRLVCMMWUAJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.265,"smiles":"CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016216248","spectrum_index":4563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3265234","exact_mass":504.98,"inchikey":"GAQWKARFCURWKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.988,"smiles":"COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1","spectrum_id":"CCMSLIB00016216249","spectrum_index":4564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLESTOLOL","exact_mass":327.16,"inchikey":"ZPLOQFLCMVIWRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.168,"smiles":"CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016216250","spectrum_index":4565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E53L4HKR25","exact_mass":357.206,"inchikey":"IVMRHVTWOHFAKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.214,"smiles":"CCC(C=CC(=O)N1CCc2ccccc21)NC(=O)C1(N)CCOCC1","spectrum_id":"CCMSLIB00016216253","spectrum_index":4566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182563-08-2","exact_mass":351.175,"inchikey":"MDMJLMDBRQXOOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.183,"smiles":"CN1CCC(c2c[nH]c3c2cc(NC(=O)c2ccc(F)cc2)cc3)CC1","spectrum_id":"CCMSLIB00016216254","spectrum_index":4567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketanserin","exact_mass":395.164,"inchikey":"FPCCSQOGAWCVBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.172,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016216255","spectrum_index":4568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denagliptin","exact_mass":373.141,"inchikey":"URRAHSMDPCMOTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.148,"smiles":"N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216256","spectrum_index":4569},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denagliptin","exact_mass":373.141,"inchikey":"URRAHSMDPCMOTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.13,"smiles":"N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216257","spectrum_index":4570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Proxazole","exact_mass":287.2,"inchikey":"OLTAWOVKGWWERU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.207,"smiles":"CCC(c1ccccc1)c1noc(CCN(CC)CC)n1","spectrum_id":"CCMSLIB00016216258","spectrum_index":4571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"APRINDINE","exact_mass":322.241,"inchikey":"NZLBHDRPUJLHCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.249,"smiles":"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1","spectrum_id":"CCMSLIB00016216259","spectrum_index":4572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone acetate, Foamix","exact_mass":478.2,"inchikey":"XGMPVBXKDAHORN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.208,"smiles":"CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016216260","spectrum_index":4573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL474653","exact_mass":390.194,"inchikey":"WBVDDJXRYCKCNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.202,"smiles":"CC(N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016216263","spectrum_index":4574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Stirocainide","exact_mass":342.267,"inchikey":"VIHOHTOSUXOBSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.275,"smiles":"CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016216264","spectrum_index":4575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.351,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.359,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016216265","spectrum_index":4576},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.351,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.341,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016216266","spectrum_index":4577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"repirinast","exact_mass":355.142,"inchikey":"NFQIAEMCQGTTIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.15,"smiles":"Cc1c(C)c2c(cc1)c1c(c(=O)cc(C(=O)OCCC(C)C)o1)c(=O)[nH]2","spectrum_id":"CCMSLIB00016216268","spectrum_index":4578},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CFTR corrector 2","exact_mass":486.171,"inchikey":"XRPSUWYWZUQALB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.16,"smiles":"CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O","spectrum_id":"CCMSLIB00016216269","spectrum_index":4579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CFTR corrector 2","exact_mass":486.171,"inchikey":"XRPSUWYWZUQALB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.178,"smiles":"CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O","spectrum_id":"CCMSLIB00016216271","spectrum_index":4580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"astemizole","exact_mass":458.248,"inchikey":"GXDALQBWZGODGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.256,"smiles":"COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016216272","spectrum_index":4581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"152191-69-0","exact_mass":528.163,"inchikey":"UFXPVXIUMFFFED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.17,"smiles":"O=C(NCCCOc1cccc(CN2CCCCC2)c1)C12C3C4C1C1C2C3C1(Br)C41OCCO1","spectrum_id":"CCMSLIB00016216273","spectrum_index":4582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"procyclidine","exact_mass":287.225,"inchikey":"WYDUSKDSKCASEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.233,"smiles":"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016216274","spectrum_index":4583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taltobulin","exact_mass":473.326,"inchikey":"CNTMOLDWXSVYKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.334,"smiles":"CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1","spectrum_id":"CCMSLIB00016216275","spectrum_index":4584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pitolisant","exact_mass":295.171,"inchikey":"NNACHAUCXXVJSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.178,"smiles":"Clc1ccc(CCCOCCCN2CCCCC2)cc1","spectrum_id":"CCMSLIB00016216276","spectrum_index":4585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azalanstat","exact_mass":429.128,"inchikey":"VYNIUBZKEWJOJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.136,"smiles":"Nc1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1","spectrum_id":"CCMSLIB00016216277","spectrum_index":4586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triflupromazine","exact_mass":352.123,"inchikey":"XSCGXQMFQXDFCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.13,"smiles":"CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2","spectrum_id":"CCMSLIB00016216278","spectrum_index":4587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Coumetarol","exact_mass":380.089,"inchikey":"BUCJFFQZPGTGPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.097,"smiles":"COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016216279","spectrum_index":4588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezlopitant","exact_mass":454.299,"inchikey":"XPNMCDYOYIKVGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.307,"smiles":"COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016216280","spectrum_index":4589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162192","exact_mass":466.143,"inchikey":"VXJBCDNRWKMNNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.15,"smiles":"CC1N(C(=O)c2ccccc2C(F)(F)F)CCOC1(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016216281","spectrum_index":4590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3265234","exact_mass":504.98,"inchikey":"GAQWKARFCURWKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.988,"smiles":"COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1","spectrum_id":"CCMSLIB00016216282","spectrum_index":4591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLESTOLOL","exact_mass":327.16,"inchikey":"ZPLOQFLCMVIWRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.168,"smiles":"CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016216283","spectrum_index":4592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182563-08-2","exact_mass":351.175,"inchikey":"MDMJLMDBRQXOOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.183,"smiles":"CN1CCC(c2c[nH]c3c2cc(NC(=O)c2ccc(F)cc2)cc3)CC1","spectrum_id":"CCMSLIB00016216284","spectrum_index":4593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketanserin","exact_mass":395.165,"inchikey":"FPCCSQOGAWCVBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.173,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016216285","spectrum_index":4594},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denagliptin","exact_mass":373.139,"inchikey":"URRAHSMDPCMOTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.129,"smiles":"N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216286","spectrum_index":4595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denagliptin","exact_mass":373.141,"inchikey":"URRAHSMDPCMOTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.148,"smiles":"N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216287","spectrum_index":4596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Proxazole","exact_mass":287.201,"inchikey":"OLTAWOVKGWWERU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.208,"smiles":"CCC(c1ccccc1)c1noc(CCN(CC)CC)n1","spectrum_id":"CCMSLIB00016216288","spectrum_index":4597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"APRINDINE","exact_mass":322.242,"inchikey":"NZLBHDRPUJLHCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.249,"smiles":"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1","spectrum_id":"CCMSLIB00016216289","spectrum_index":4598},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7862700","exact_mass":327.122,"inchikey":"UBZSYBDVYPMRKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.112,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(OC2=NNC(=O)C3CC23)C1O","spectrum_id":"CCMSLIB00016216290","spectrum_index":4599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone acetate, Foamix","exact_mass":478.2,"inchikey":"XGMPVBXKDAHORN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.208,"smiles":"CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016216291","spectrum_index":4600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALGESTONE","exact_mass":346.215,"inchikey":"CXDWHYOBSJTRJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.223,"smiles":"CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016216292","spectrum_index":4601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL474653","exact_mass":390.195,"inchikey":"WBVDDJXRYCKCNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.203,"smiles":"CC(N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016216293","spectrum_index":4602},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL474653","exact_mass":390.195,"inchikey":"WBVDDJXRYCKCNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.184,"smiles":"CC(N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016216294","spectrum_index":4603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Stirocainide","exact_mass":342.268,"inchikey":"VIHOHTOSUXOBSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.276,"smiles":"CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016216295","spectrum_index":4604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.36,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016216296","spectrum_index":4605},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.342,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016216297","spectrum_index":4606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"repirinast","exact_mass":355.142,"inchikey":"NFQIAEMCQGTTIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.15,"smiles":"Cc1c(C)c2c(cc1)c1c(c(=O)cc(C(=O)OCCC(C)C)o1)c(=O)[nH]2","spectrum_id":"CCMSLIB00016216298","spectrum_index":4607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexamethasone valerate","exact_mass":476.257,"inchikey":"SNHRLVCMMWUAJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.265,"smiles":"CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016216300","spectrum_index":4608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CFTR corrector 2","exact_mass":486.171,"inchikey":"XRPSUWYWZUQALB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.179,"smiles":"CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O","spectrum_id":"CCMSLIB00016216301","spectrum_index":4609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"astemizole","exact_mass":458.249,"inchikey":"GXDALQBWZGODGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.257,"smiles":"COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016216303","spectrum_index":4610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"152191-69-0","exact_mass":528.163,"inchikey":"UFXPVXIUMFFFED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.171,"smiles":"O=C(NCCCOc1cccc(CN2CCCCC2)c1)C12C3C4C1C1C2C3C1(Br)C41OCCO1","spectrum_id":"CCMSLIB00016216304","spectrum_index":4611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"procyclidine","exact_mass":287.225,"inchikey":"WYDUSKDSKCASEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.233,"smiles":"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016216305","spectrum_index":4612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taltobulin","exact_mass":473.327,"inchikey":"CNTMOLDWXSVYKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.334,"smiles":"CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1","spectrum_id":"CCMSLIB00016216306","spectrum_index":4613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pitolisant","exact_mass":295.17,"inchikey":"NNACHAUCXXVJSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.178,"smiles":"Clc1ccc(CCCOCCCN2CCCCC2)cc1","spectrum_id":"CCMSLIB00016216307","spectrum_index":4614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azalanstat","exact_mass":429.128,"inchikey":"VYNIUBZKEWJOJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.136,"smiles":"Nc1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1","spectrum_id":"CCMSLIB00016216308","spectrum_index":4615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triflupromazine","exact_mass":352.122,"inchikey":"XSCGXQMFQXDFCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.13,"smiles":"CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2","spectrum_id":"CCMSLIB00016216309","spectrum_index":4616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Coumetarol","exact_mass":380.09,"inchikey":"BUCJFFQZPGTGPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.098,"smiles":"COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016216310","spectrum_index":4617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162192","exact_mass":466.144,"inchikey":"VXJBCDNRWKMNNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.151,"smiles":"CC1N(C(=O)c2ccccc2C(F)(F)F)CCOC1(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016216311","spectrum_index":4618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3265234","exact_mass":504.981,"inchikey":"GAQWKARFCURWKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.989,"smiles":"COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1","spectrum_id":"CCMSLIB00016216312","spectrum_index":4619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLESTOLOL","exact_mass":327.16,"inchikey":"ZPLOQFLCMVIWRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.167,"smiles":"CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016216313","spectrum_index":4620},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLESTOLOL","exact_mass":327.16,"inchikey":"ZPLOQFLCMVIWRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.149,"smiles":"CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F","spectrum_id":"CCMSLIB00016216314","spectrum_index":4621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182563-08-2","exact_mass":351.175,"inchikey":"MDMJLMDBRQXOOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.183,"smiles":"CN1CCC(c2c[nH]c3c2cc(NC(=O)c2ccc(F)cc2)cc3)CC1","spectrum_id":"CCMSLIB00016216315","spectrum_index":4622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketanserin","exact_mass":395.165,"inchikey":"FPCCSQOGAWCVBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.173,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016216316","spectrum_index":4623},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denagliptin","exact_mass":373.142,"inchikey":"URRAHSMDPCMOTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.132,"smiles":"N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216317","spectrum_index":4624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denagliptin","exact_mass":373.141,"inchikey":"URRAHSMDPCMOTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.149,"smiles":"N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216318","spectrum_index":4625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Proxazole","exact_mass":287.2,"inchikey":"OLTAWOVKGWWERU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.208,"smiles":"CCC(c1ccccc1)c1noc(CCN(CC)CC)n1","spectrum_id":"CCMSLIB00016216319","spectrum_index":4626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"APRINDINE","exact_mass":322.241,"inchikey":"NZLBHDRPUJLHCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.249,"smiles":"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1","spectrum_id":"CCMSLIB00016216320","spectrum_index":4627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone acetate, Foamix","exact_mass":478.2,"inchikey":"XGMPVBXKDAHORN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.208,"smiles":"CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016216321","spectrum_index":4628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALGESTONE","exact_mass":346.214,"inchikey":"CXDWHYOBSJTRJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.222,"smiles":"CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016216322","spectrum_index":4629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL474653","exact_mass":390.195,"inchikey":"WBVDDJXRYCKCNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.202,"smiles":"CC(N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016216323","spectrum_index":4630},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL474653","exact_mass":390.195,"inchikey":"WBVDDJXRYCKCNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.184,"smiles":"CC(N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016216324","spectrum_index":4631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Stirocainide","exact_mass":342.268,"inchikey":"VIHOHTOSUXOBSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.276,"smiles":"CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016216325","spectrum_index":4632},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.353,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.343,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016216326","spectrum_index":4633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.353,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.361,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016216327","spectrum_index":4634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezlopitant","exact_mass":454.299,"inchikey":"XPNMCDYOYIKVGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.307,"smiles":"COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016216328","spectrum_index":4635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"repirinast","exact_mass":355.142,"inchikey":"NFQIAEMCQGTTIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.15,"smiles":"Cc1c(C)c2c(cc1)c1c(c(=O)cc(C(=O)OCCC(C)C)o1)c(=O)[nH]2","spectrum_id":"CCMSLIB00016216330","spectrum_index":4636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexamethasone valerate","exact_mass":476.258,"inchikey":"SNHRLVCMMWUAJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.266,"smiles":"CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016216331","spectrum_index":4637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CFTR corrector 2","exact_mass":486.171,"inchikey":"XRPSUWYWZUQALB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.179,"smiles":"CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O","spectrum_id":"CCMSLIB00016216333","spectrum_index":4638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AQ-13 free base","exact_mass":291.15,"inchikey":"NCPLTAGJJVCHOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.158,"smiles":"CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016216334","spectrum_index":4639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"R-142086 free base","exact_mass":574.201,"inchikey":"MTJXMCACYDBYBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.208,"smiles":"CC(=N)N1CCC(Oc2c(C(N)=O)cc(N(CC(F)=Cc3cc(C(=N)N)ccc3)S(=O)(=O)CC(=O)O)cc2)CC1","spectrum_id":"CCMSLIB00016216335","spectrum_index":4640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016216336","spectrum_index":4641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sufotidine","exact_mass":421.215,"inchikey":"JEYKZWRXDALMNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.223,"smiles":"Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016216337","spectrum_index":4642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,8,8-Trimethyl-3-[4-(4-pyridin-2-yl-piperazin-1-yl)butyl]-3-aza-bicyclo[3.2.1]octane-2,4-dione","exact_mass":398.268,"inchikey":"NCMIPRCQUMYAEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.276,"smiles":"CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C","spectrum_id":"CCMSLIB00016216338","spectrum_index":4643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vactosertib","exact_mass":399.161,"inchikey":"FJCDSQATIJKQKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.169,"smiles":"Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1","spectrum_id":"CCMSLIB00016216339","spectrum_index":4644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cibenzoline","exact_mass":262.147,"inchikey":"IPOBOOXFSRWSHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.155,"smiles":"c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1","spectrum_id":"CCMSLIB00016216340","spectrum_index":4645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palatrigine","exact_mass":297.055,"inchikey":"XJQJAFGEQVKYNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.063,"smiles":"CC(C)n1nc(-c2c(Cl)c(Cl)ccc2)c(N)nc1=N","spectrum_id":"CCMSLIB00016216341","spectrum_index":4646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfanitran","exact_mass":335.057,"inchikey":"GWBPFRGXNGPPMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.065,"smiles":"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1","spectrum_id":"CCMSLIB00016216342","spectrum_index":4647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGS 15435","exact_mass":356.129,"inchikey":"BYQANTGKEVLUKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.137,"smiles":"Cn1c(-c2cnccc2)c(CCCCCC(=O)O)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016216343","spectrum_index":4648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile","exact_mass":372.116,"inchikey":"AVLYNJZZQYEFEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.123,"smiles":"N#CC(=C1Nc2ccccc2S1)c1nc(NCCc2cnccc2)ncc1","spectrum_id":"CCMSLIB00016216344","spectrum_index":4649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY 61-3606","exact_mass":390.144,"inchikey":"JWQOJVOKBAAAAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.152,"smiles":"COc1c(OC)cc(-c2cc3nccn3c(Nc3c(C(N)=O)cccn3)n2)cc1","spectrum_id":"CCMSLIB00016216345","spectrum_index":4650},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lenampicillin","exact_mass":461.127,"inchikey":"ZKUKMWMSYCIYRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.117,"smiles":"Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1","spectrum_id":"CCMSLIB00016216346","spectrum_index":4651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lenampicillin","exact_mass":461.126,"inchikey":"ZKUKMWMSYCIYRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.134,"smiles":"Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1","spectrum_id":"CCMSLIB00016216347","spectrum_index":4652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD 7009","exact_mass":446.253,"inchikey":"JRHUUZPSMQIWBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.261,"smiles":"CC(C)(C)OC(=O)NCCN1CC2CN(CC(O)COc3ccc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016216349","spectrum_index":4653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dexamethasone phosphate","exact_mass":472.166,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.174,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016216350","spectrum_index":4654},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dexamethasone phosphate","exact_mass":472.166,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.156,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016216351","spectrum_index":4655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6053100","exact_mass":337.216,"inchikey":"RKIPRMWYKDVBLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.223,"smiles":"CN1CCN(CC(=NO)c2ccc(CCc3ccccc3)cc2)CC1","spectrum_id":"CCMSLIB00016216352","spectrum_index":4656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bvt-3498","exact_mass":415.043,"inchikey":"WZFZJEPHYDDFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.051,"smiles":"Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl","spectrum_id":"CCMSLIB00016216353","spectrum_index":4657},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bvt-3498","exact_mass":415.043,"inchikey":"WZFZJEPHYDDFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.033,"smiles":"Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl","spectrum_id":"CCMSLIB00016216354","spectrum_index":4658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIAMCINOLONE ACETONIDE","exact_mass":434.211,"inchikey":"YNDXUCZADRHECN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.219,"smiles":"CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016216355","spectrum_index":4659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7779969","exact_mass":343.179,"inchikey":"SSXKMHRQMSCUCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.186,"smiles":"COc1cc2cccc(C3COC(CCCNC(C)=O)OC3)c2cc1","spectrum_id":"CCMSLIB00016216356","spectrum_index":4660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIV-150","exact_mass":368.129,"inchikey":"NKPHEWJJTGPRSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.137,"smiles":"CCC(=O)c1c(O)c(C2CC2NC(=O)Nc2ncc(C#N)cc2)c(F)cc1","spectrum_id":"CCMSLIB00016216357","spectrum_index":4661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163527","exact_mass":433.109,"inchikey":"XKEBPNSKHSXNLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.117,"smiles":"COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1","spectrum_id":"CCMSLIB00016216358","spectrum_index":4662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKBA","exact_mass":512.35,"inchikey":"HMMGKOVEOFBCAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.358,"smiles":"CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O","spectrum_id":"CCMSLIB00016216360","spectrum_index":4663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AQ-13 free base","exact_mass":291.15,"inchikey":"NCPLTAGJJVCHOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.158,"smiles":"CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016216361","spectrum_index":4664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"R-142086 free base","exact_mass":574.202,"inchikey":"MTJXMCACYDBYBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.21,"smiles":"CC(=N)N1CCC(Oc2c(C(N)=O)cc(N(CC(F)=Cc3cc(C(=N)N)ccc3)S(=O)(=O)CC(=O)O)cc2)CC1","spectrum_id":"CCMSLIB00016216362","spectrum_index":4665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016216363","spectrum_index":4666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sufotidine","exact_mass":421.215,"inchikey":"JEYKZWRXDALMNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.223,"smiles":"Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016216364","spectrum_index":4667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile","exact_mass":372.116,"inchikey":"AVLYNJZZQYEFEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.124,"smiles":"N#CC(=C1Nc2ccccc2S1)c1nc(NCCc2cnccc2)ncc1","spectrum_id":"CCMSLIB00016216365","spectrum_index":4668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vactosertib","exact_mass":399.162,"inchikey":"FJCDSQATIJKQKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.17,"smiles":"Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1","spectrum_id":"CCMSLIB00016216366","spectrum_index":4669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palatrigine","exact_mass":297.055,"inchikey":"XJQJAFGEQVKYNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.063,"smiles":"CC(C)n1nc(-c2c(Cl)c(Cl)ccc2)c(N)nc1=N","spectrum_id":"CCMSLIB00016216367","spectrum_index":4670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfanitran","exact_mass":335.058,"inchikey":"GWBPFRGXNGPPMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.066,"smiles":"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1","spectrum_id":"CCMSLIB00016216368","spectrum_index":4671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGS 15435","exact_mass":356.129,"inchikey":"BYQANTGKEVLUKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.137,"smiles":"Cn1c(-c2cnccc2)c(CCCCCC(=O)O)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016216369","spectrum_index":4672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,8,8-Trimethyl-3-[4-(4-pyridin-2-yl-piperazin-1-yl)butyl]-3-aza-bicyclo[3.2.1]octane-2,4-dione","exact_mass":398.269,"inchikey":"NCMIPRCQUMYAEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.277,"smiles":"CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C","spectrum_id":"CCMSLIB00016216370","spectrum_index":4673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY 61-3606","exact_mass":390.144,"inchikey":"JWQOJVOKBAAAAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.152,"smiles":"COc1c(OC)cc(-c2cc3nccn3c(Nc3c(C(N)=O)cccn3)n2)cc1","spectrum_id":"CCMSLIB00016216371","spectrum_index":4674},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lenampicillin","exact_mass":461.124,"inchikey":"ZKUKMWMSYCIYRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.113,"smiles":"Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1","spectrum_id":"CCMSLIB00016216372","spectrum_index":4675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lenampicillin","exact_mass":461.126,"inchikey":"ZKUKMWMSYCIYRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.134,"smiles":"Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1","spectrum_id":"CCMSLIB00016216373","spectrum_index":4676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD 7009","exact_mass":446.254,"inchikey":"JRHUUZPSMQIWBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.262,"smiles":"CC(C)(C)OC(=O)NCCN1CC2CN(CC(O)COc3ccc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016216374","spectrum_index":4677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dexamethasone phosphate","exact_mass":472.167,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.175,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016216376","spectrum_index":4678},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dexamethasone phosphate","exact_mass":472.167,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.157,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016216377","spectrum_index":4679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6053100","exact_mass":337.216,"inchikey":"RKIPRMWYKDVBLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.224,"smiles":"CN1CCN(CC(=NO)c2ccc(CCc3ccccc3)cc2)CC1","spectrum_id":"CCMSLIB00016216378","spectrum_index":4680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bvt-3498","exact_mass":415.043,"inchikey":"WZFZJEPHYDDFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.05,"smiles":"Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl","spectrum_id":"CCMSLIB00016216379","spectrum_index":4681},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bvt-3498","exact_mass":415.043,"inchikey":"WZFZJEPHYDDFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.032,"smiles":"Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl","spectrum_id":"CCMSLIB00016216380","spectrum_index":4682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIAMCINOLONE ACETONIDE","exact_mass":434.21,"inchikey":"YNDXUCZADRHECN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.218,"smiles":"CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016216381","spectrum_index":4683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7779969","exact_mass":343.178,"inchikey":"SSXKMHRQMSCUCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.186,"smiles":"COc1cc2cccc(C3COC(CCCNC(C)=O)OC3)c2cc1","spectrum_id":"CCMSLIB00016216382","spectrum_index":4684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIV-150","exact_mass":368.129,"inchikey":"NKPHEWJJTGPRSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.136,"smiles":"CCC(=O)c1c(O)c(C2CC2NC(=O)Nc2ncc(C#N)cc2)c(F)cc1","spectrum_id":"CCMSLIB00016216384","spectrum_index":4685},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9063843","exact_mass":294.102,"inchikey":"SSYLOSLCQAKDQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.092,"smiles":"CC(C(=O)O)c1cc(Cl)c(CC2CCCCC2=O)cc1","spectrum_id":"CCMSLIB00016216385","spectrum_index":4686},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9063843","exact_mass":294.102,"inchikey":"SSYLOSLCQAKDQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.136,"smiles":"CC(C(=O)O)c1cc(Cl)c(CC2CCCCC2=O)cc1","spectrum_id":"CCMSLIB00016216386","spectrum_index":4687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-27-9955","exact_mass":342.239,"inchikey":"VDTWKXAPIQBOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.247,"smiles":"CCCc1c(-c2ccc(F)cc2)c(C(C)O)c(C(C)C)cc1C(C)C","spectrum_id":"CCMSLIB00016216387","spectrum_index":4688},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163527","exact_mass":433.108,"inchikey":"XKEBPNSKHSXNLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.098,"smiles":"COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1","spectrum_id":"CCMSLIB00016216388","spectrum_index":4689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163527","exact_mass":433.108,"inchikey":"XKEBPNSKHSXNLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.116,"smiles":"COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1","spectrum_id":"CCMSLIB00016216389","spectrum_index":4690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKBA","exact_mass":512.351,"inchikey":"HMMGKOVEOFBCAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.359,"smiles":"CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O","spectrum_id":"CCMSLIB00016216390","spectrum_index":4691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AQ-13 free base","exact_mass":291.15,"inchikey":"NCPLTAGJJVCHOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.158,"smiles":"CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016216391","spectrum_index":4692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"R-142086 free base","exact_mass":574.2,"inchikey":"MTJXMCACYDBYBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.208,"smiles":"CC(=N)N1CCC(Oc2c(C(N)=O)cc(N(CC(F)=Cc3cc(C(=N)N)ccc3)S(=O)(=O)CC(=O)O)cc2)CC1","spectrum_id":"CCMSLIB00016216392","spectrum_index":4693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sufotidine","exact_mass":421.216,"inchikey":"JEYKZWRXDALMNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.223,"smiles":"Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016216393","spectrum_index":4694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palatrigine","exact_mass":297.055,"inchikey":"XJQJAFGEQVKYNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.063,"smiles":"CC(C)n1nc(-c2c(Cl)c(Cl)ccc2)c(N)nc1=N","spectrum_id":"CCMSLIB00016216394","spectrum_index":4695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfanitran","exact_mass":335.058,"inchikey":"GWBPFRGXNGPPMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.066,"smiles":"CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1","spectrum_id":"CCMSLIB00016216395","spectrum_index":4696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGS 15435","exact_mass":356.13,"inchikey":"BYQANTGKEVLUKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.138,"smiles":"Cn1c(-c2cnccc2)c(CCCCCC(=O)O)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016216396","spectrum_index":4697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016216397","spectrum_index":4698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile","exact_mass":372.116,"inchikey":"AVLYNJZZQYEFEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.124,"smiles":"N#CC(=C1Nc2ccccc2S1)c1nc(NCCc2cnccc2)ncc1","spectrum_id":"CCMSLIB00016216398","spectrum_index":4699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,8,8-Trimethyl-3-[4-(4-pyridin-2-yl-piperazin-1-yl)butyl]-3-aza-bicyclo[3.2.1]octane-2,4-dione","exact_mass":398.269,"inchikey":"NCMIPRCQUMYAEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.277,"smiles":"CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C","spectrum_id":"CCMSLIB00016216399","spectrum_index":4700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY 61-3606","exact_mass":390.145,"inchikey":"JWQOJVOKBAAAAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.152,"smiles":"COc1c(OC)cc(-c2cc3nccn3c(Nc3c(C(N)=O)cccn3)n2)cc1","spectrum_id":"CCMSLIB00016216400","spectrum_index":4701},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lenampicillin","exact_mass":461.125,"inchikey":"ZKUKMWMSYCIYRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.115,"smiles":"Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1","spectrum_id":"CCMSLIB00016216401","spectrum_index":4702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lenampicillin","exact_mass":461.127,"inchikey":"ZKUKMWMSYCIYRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.134,"smiles":"Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1","spectrum_id":"CCMSLIB00016216402","spectrum_index":4703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vactosertib","exact_mass":399.162,"inchikey":"FJCDSQATIJKQKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.17,"smiles":"Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1","spectrum_id":"CCMSLIB00016216403","spectrum_index":4704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD 7009","exact_mass":446.253,"inchikey":"JRHUUZPSMQIWBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.26,"smiles":"CC(C)(C)OC(=O)NCCN1CC2CN(CC(O)COc3ccc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016216404","spectrum_index":4705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dexamethasone phosphate","exact_mass":472.166,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.174,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016216406","spectrum_index":4706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6053100","exact_mass":337.216,"inchikey":"RKIPRMWYKDVBLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.224,"smiles":"CN1CCN(CC(=NO)c2ccc(CCc3ccccc3)cc2)CC1","spectrum_id":"CCMSLIB00016216407","spectrum_index":4707},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bvt-3498","exact_mass":415.043,"inchikey":"WZFZJEPHYDDFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.033,"smiles":"Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl","spectrum_id":"CCMSLIB00016216408","spectrum_index":4708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bvt-3498","exact_mass":415.043,"inchikey":"WZFZJEPHYDDFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.051,"smiles":"Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl","spectrum_id":"CCMSLIB00016216409","spectrum_index":4709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"podophyllotoxin","exact_mass":414.131,"inchikey":"YJGVMLPVUAXIQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.139,"smiles":"COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC","spectrum_id":"CCMSLIB00016216410","spectrum_index":4710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIAMCINOLONE ACETONIDE","exact_mass":434.211,"inchikey":"YNDXUCZADRHECN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.219,"smiles":"CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016216412","spectrum_index":4711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7779969","exact_mass":343.178,"inchikey":"SSXKMHRQMSCUCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.186,"smiles":"COc1cc2cccc(C3COC(CCCNC(C)=O)OC3)c2cc1","spectrum_id":"CCMSLIB00016216413","spectrum_index":4712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIV-150","exact_mass":368.129,"inchikey":"NKPHEWJJTGPRSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.137,"smiles":"CCC(=O)c1c(O)c(C2CC2NC(=O)Nc2ncc(C#N)cc2)c(F)cc1","spectrum_id":"CCMSLIB00016216414","spectrum_index":4713},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-27-9955","exact_mass":342.241,"inchikey":"VDTWKXAPIQBOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.231,"smiles":"CCCc1c(-c2ccc(F)cc2)c(C(C)O)c(C(C)C)cc1C(C)C","spectrum_id":"CCMSLIB00016216415","spectrum_index":4714},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-27-9955","exact_mass":342.241,"inchikey":"VDTWKXAPIQBOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.238,"smiles":"CCCc1c(-c2ccc(F)cc2)c(C(C)O)c(C(C)C)cc1C(C)C","spectrum_id":"CCMSLIB00016216416","spectrum_index":4715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-27-9955","exact_mass":342.238,"inchikey":"VDTWKXAPIQBOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.246,"smiles":"CCCc1c(-c2ccc(F)cc2)c(C(C)O)c(C(C)C)cc1C(C)C","spectrum_id":"CCMSLIB00016216417","spectrum_index":4716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163527","exact_mass":433.109,"inchikey":"XKEBPNSKHSXNLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.117,"smiles":"COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1","spectrum_id":"CCMSLIB00016216418","spectrum_index":4717},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163527","exact_mass":433.109,"inchikey":"XKEBPNSKHSXNLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.099,"smiles":"COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1","spectrum_id":"CCMSLIB00016216419","spectrum_index":4718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icomucret","exact_mass":320.233,"inchikey":"JSFATNQSLKRBCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.241,"smiles":"CCCCCC(O)C=CC=CCC=CCC=CCCCC(=O)O","spectrum_id":"CCMSLIB00016216420","spectrum_index":4719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKBA","exact_mass":512.35,"inchikey":"HMMGKOVEOFBCAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.358,"smiles":"CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O","spectrum_id":"CCMSLIB00016216422","spectrum_index":4720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMA3SE8GEH","exact_mass":314.175,"inchikey":"XHKJBNCTUYFLDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.182,"smiles":"Nc1ncc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cc1","spectrum_id":"CCMSLIB00016216423","spectrum_index":4721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipatasertib","exact_mass":457.225,"inchikey":"GRZXWCHAXNAUHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.233,"smiles":"CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216424","spectrum_index":4722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camicinal","exact_mass":424.264,"inchikey":"RZKDEGZIFSJVNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.272,"smiles":"CC1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1","spectrum_id":"CCMSLIB00016216425","spectrum_index":4723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11734383","exact_mass":395.21,"inchikey":"OEMZSJXPCJVMGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.218,"smiles":"COc1c(OC)cc2C(=O)C(CN3CCC(O)(c4ccccc4)CC3)CCc2c1","spectrum_id":"CCMSLIB00016216426","spectrum_index":4724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"t-0156","exact_mass":583.206,"inchikey":"JEMJAABFSYOLAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.214,"smiles":"COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2c(c(OCc3ncccn3)ncc2)c(=O)n1Cc1cc(C)ncc1","spectrum_id":"CCMSLIB00016216427","spectrum_index":4725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bentamapimod","exact_mass":457.158,"inchikey":"XCPPIJCBCWUBNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.165,"smiles":"N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1","spectrum_id":"CCMSLIB00016216428","spectrum_index":4726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MI-773","exact_mass":561.196,"inchikey":"IDKAKZRYYDCJDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.204,"smiles":"CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1","spectrum_id":"CCMSLIB00016216429","spectrum_index":4727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Girisopam","exact_mass":328.098,"inchikey":"VQYLGVVODFDFNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.106,"smiles":"COc1c(OC)cc2C(c3cc(Cl)ccc3)=NN=C(C)Cc2c1","spectrum_id":"CCMSLIB00016216430","spectrum_index":4728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-060","exact_mass":542.282,"inchikey":"DTCZSWHPFSCCJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.289,"smiles":"CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016216431","spectrum_index":4729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5494179","exact_mass":372.132,"inchikey":"BRYLPYVVKWRBSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.14,"smiles":"O=C(c1ccccc1)c1ccc2C(C(=O)OCCCCO[N+](=O)[O-])CCn12","spectrum_id":"CCMSLIB00016216432","spectrum_index":4730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-Bromo-4'-chlorosalicylanilide","exact_mass":324.95,"inchikey":"QBSGXIBYUQJHMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.958,"smiles":"O=C(Nc1ccc(Cl)cc1)c1c(O)ccc(Br)c1","spectrum_id":"CCMSLIB00016216433","spectrum_index":4731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1311385-35-9","exact_mass":355.095,"inchikey":"BBGHHIUQOKQCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.103,"smiles":"CC(N)C(=O)NC1(C(=O)O)CC(Sc2ncn[nH]2)C2C(C(=O)O)C21","spectrum_id":"CCMSLIB00016216434","spectrum_index":4732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butanamide","exact_mass":318.074,"inchikey":"KDHNDVXHMRYACP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.082,"smiles":"NC(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016216435","spectrum_index":4733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1210608-43-7","exact_mass":440.183,"inchikey":"VRQXRVAKPDCRCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.19,"smiles":"CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1","spectrum_id":"CCMSLIB00016216436","spectrum_index":4734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107767-58-8","exact_mass":322.201,"inchikey":"SBKAARSDXHSHSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.208,"smiles":"CCCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C","spectrum_id":"CCMSLIB00016216437","spectrum_index":4735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OM-189","exact_mass":488.258,"inchikey":"JVLBGBDQWIMMLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.266,"smiles":"CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)CC1","spectrum_id":"CCMSLIB00016216438","spectrum_index":4736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13929257","exact_mass":530.235,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.243,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016216439","spectrum_index":4737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Plomestane","exact_mass":310.194,"inchikey":"JKPDEYAOCSQBSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.202,"smiles":"C#CCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12","spectrum_id":"CCMSLIB00016216440","spectrum_index":4738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"birabresib","exact_mass":491.119,"inchikey":"GNMUEVRJHCWKTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.127,"smiles":"Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216441","spectrum_index":4739},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"birabresib","exact_mass":491.119,"inchikey":"GNMUEVRJHCWKTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.109,"smiles":"Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216442","spectrum_index":4740},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mocravimod","exact_mass":443.133,"inchikey":"IINUNQPYJGJCJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.122,"smiles":"NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1","spectrum_id":"CCMSLIB00016216443","spectrum_index":4741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mocravimod","exact_mass":443.133,"inchikey":"IINUNQPYJGJCJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.14,"smiles":"NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1","spectrum_id":"CCMSLIB00016216444","spectrum_index":4742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLIBORNURIDE","exact_mass":366.162,"inchikey":"RMTYNAPTNBJHQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.169,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1","spectrum_id":"CCMSLIB00016216445","spectrum_index":4743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AK-106","exact_mass":427.19,"inchikey":"ULNYPYSSPODXCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.198,"smiles":"Cn1ncc2c1ccc(-c1c(OC3Cc4ccccc4C3)c(N)cc(CCC(=O)O)c1)c2","spectrum_id":"CCMSLIB00016216446","spectrum_index":4744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levonorgestrel","exact_mass":312.209,"inchikey":"WWYNJERNGUHSAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.217,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC","spectrum_id":"CCMSLIB00016216447","spectrum_index":4745},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL19236420","exact_mass":609.03,"inchikey":"YWDYDHHZJPJPFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.019,"smiles":"O=C(CCCNc1c(Cl)cc(C(F)(F)F)cn1)NNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1","spectrum_id":"CCMSLIB00016216448","spectrum_index":4746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL19236420","exact_mass":609.03,"inchikey":"YWDYDHHZJPJPFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.037,"smiles":"O=C(CCCNc1c(Cl)cc(C(F)(F)F)cn1)NNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1","spectrum_id":"CCMSLIB00016216449","spectrum_index":4747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranlukast","exact_mass":481.175,"inchikey":"NBQKINXMPLXUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.183,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1","spectrum_id":"CCMSLIB00016216450","spectrum_index":4748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MELENGESTROL ACETATE","exact_mass":396.231,"inchikey":"UDKABVSQKJNZBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.239,"smiles":"C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O","spectrum_id":"CCMSLIB00016216451","spectrum_index":4749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipatasertib","exact_mass":457.224,"inchikey":"GRZXWCHAXNAUHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.232,"smiles":"CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216452","spectrum_index":4750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camicinal","exact_mass":424.264,"inchikey":"RZKDEGZIFSJVNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.272,"smiles":"CC1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1","spectrum_id":"CCMSLIB00016216453","spectrum_index":4751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"t-0156","exact_mass":583.206,"inchikey":"JEMJAABFSYOLAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.214,"smiles":"COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2c(c(OCc3ncccn3)ncc2)c(=O)n1Cc1cc(C)ncc1","spectrum_id":"CCMSLIB00016216454","spectrum_index":4752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bentamapimod","exact_mass":457.157,"inchikey":"XCPPIJCBCWUBNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.165,"smiles":"N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1","spectrum_id":"CCMSLIB00016216455","spectrum_index":4753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MI-773","exact_mass":561.196,"inchikey":"IDKAKZRYYDCJDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.204,"smiles":"CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1","spectrum_id":"CCMSLIB00016216456","spectrum_index":4754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Girisopam","exact_mass":328.098,"inchikey":"VQYLGVVODFDFNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.106,"smiles":"COc1c(OC)cc2C(c3cc(Cl)ccc3)=NN=C(C)Cc2c1","spectrum_id":"CCMSLIB00016216457","spectrum_index":4755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-060","exact_mass":542.282,"inchikey":"DTCZSWHPFSCCJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.289,"smiles":"CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016216458","spectrum_index":4756},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1311385-35-9","exact_mass":355.095,"inchikey":"BBGHHIUQOKQCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.092,"smiles":"CC(N)C(=O)NC1(C(=O)O)CC(Sc2ncn[nH]2)C2C(C(=O)O)C21","spectrum_id":"CCMSLIB00016216459","spectrum_index":4757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1311385-35-9","exact_mass":355.095,"inchikey":"BBGHHIUQOKQCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.103,"smiles":"CC(N)C(=O)NC1(C(=O)O)CC(Sc2ncn[nH]2)C2C(C(=O)O)C21","spectrum_id":"CCMSLIB00016216460","spectrum_index":4758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMA3SE8GEH","exact_mass":314.174,"inchikey":"XHKJBNCTUYFLDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.182,"smiles":"Nc1ncc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cc1","spectrum_id":"CCMSLIB00016216461","spectrum_index":4759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11734383","exact_mass":395.21,"inchikey":"OEMZSJXPCJVMGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.218,"smiles":"COc1c(OC)cc2C(=O)C(CN3CCC(O)(c4ccccc4)CC3)CCc2c1","spectrum_id":"CCMSLIB00016216462","spectrum_index":4760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1210608-43-7","exact_mass":440.182,"inchikey":"VRQXRVAKPDCRCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.19,"smiles":"CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1","spectrum_id":"CCMSLIB00016216463","spectrum_index":4761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107767-58-8","exact_mass":322.2,"inchikey":"SBKAARSDXHSHSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.208,"smiles":"CCCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C","spectrum_id":"CCMSLIB00016216464","spectrum_index":4762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OM-189","exact_mass":488.257,"inchikey":"JVLBGBDQWIMMLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.265,"smiles":"CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)CC1","spectrum_id":"CCMSLIB00016216466","spectrum_index":4763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13929257","exact_mass":530.235,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.243,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016216467","spectrum_index":4764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Plomestane","exact_mass":310.193,"inchikey":"JKPDEYAOCSQBSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.201,"smiles":"C#CCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12","spectrum_id":"CCMSLIB00016216468","spectrum_index":4765},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"birabresib","exact_mass":491.119,"inchikey":"GNMUEVRJHCWKTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.109,"smiles":"Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216469","spectrum_index":4766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"birabresib","exact_mass":491.119,"inchikey":"GNMUEVRJHCWKTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.127,"smiles":"Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216470","spectrum_index":4767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mocravimod","exact_mass":443.132,"inchikey":"IINUNQPYJGJCJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.14,"smiles":"NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1","spectrum_id":"CCMSLIB00016216471","spectrum_index":4768},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mocravimod","exact_mass":443.132,"inchikey":"IINUNQPYJGJCJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.122,"smiles":"NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1","spectrum_id":"CCMSLIB00016216472","spectrum_index":4769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AK-106","exact_mass":427.19,"inchikey":"ULNYPYSSPODXCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.197,"smiles":"Cn1ncc2c1ccc(-c1c(OC3Cc4ccccc4C3)c(N)cc(CCC(=O)O)c1)c2","spectrum_id":"CCMSLIB00016216473","spectrum_index":4770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levonorgestrel","exact_mass":312.209,"inchikey":"WWYNJERNGUHSAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.217,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC","spectrum_id":"CCMSLIB00016216474","spectrum_index":4771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL19236420","exact_mass":609.029,"inchikey":"YWDYDHHZJPJPFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.037,"smiles":"O=C(CCCNc1c(Cl)cc(C(F)(F)F)cn1)NNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1","spectrum_id":"CCMSLIB00016216475","spectrum_index":4772},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL19236420","exact_mass":609.029,"inchikey":"YWDYDHHZJPJPFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.019,"smiles":"O=C(CCCNc1c(Cl)cc(C(F)(F)F)cn1)NNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1","spectrum_id":"CCMSLIB00016216476","spectrum_index":4773},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914496-19-8","exact_mass":380.139,"inchikey":"PFGKQRWHIVJCSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.128,"smiles":"Cc1cc(C#N)cc(C)c1Oc1c2cc[nH]c2nc(Nc2ccc(C#N)cc2)n1","spectrum_id":"CCMSLIB00016216477","spectrum_index":4774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5494179","exact_mass":372.133,"inchikey":"BRYLPYVVKWRBSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.14,"smiles":"O=C(c1ccccc1)c1ccc2C(C(=O)OCCCCO[N+](=O)[O-])CCn12","spectrum_id":"CCMSLIB00016216478","spectrum_index":4775},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranlukast","exact_mass":481.175,"inchikey":"NBQKINXMPLXUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.165,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1","spectrum_id":"CCMSLIB00016216479","spectrum_index":4776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranlukast","exact_mass":481.175,"inchikey":"NBQKINXMPLXUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.183,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1","spectrum_id":"CCMSLIB00016216480","spectrum_index":4777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MELENGESTROL ACETATE","exact_mass":396.23,"inchikey":"UDKABVSQKJNZBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.238,"smiles":"C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O","spectrum_id":"CCMSLIB00016216481","spectrum_index":4778},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLIBORNURIDE","exact_mass":366.166,"inchikey":"RMTYNAPTNBJHQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.164,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1","spectrum_id":"CCMSLIB00016216482","spectrum_index":4779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipatasertib","exact_mass":457.224,"inchikey":"GRZXWCHAXNAUHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.232,"smiles":"CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216483","spectrum_index":4780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camicinal","exact_mass":424.265,"inchikey":"RZKDEGZIFSJVNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.272,"smiles":"CC1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1","spectrum_id":"CCMSLIB00016216484","spectrum_index":4781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"t-0156","exact_mass":583.207,"inchikey":"JEMJAABFSYOLAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.215,"smiles":"COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2c(c(OCc3ncccn3)ncc2)c(=O)n1Cc1cc(C)ncc1","spectrum_id":"CCMSLIB00016216485","spectrum_index":4782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bentamapimod","exact_mass":457.158,"inchikey":"XCPPIJCBCWUBNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.166,"smiles":"N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1","spectrum_id":"CCMSLIB00016216486","spectrum_index":4783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MI-773","exact_mass":561.197,"inchikey":"IDKAKZRYYDCJDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.205,"smiles":"CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1","spectrum_id":"CCMSLIB00016216487","spectrum_index":4784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Girisopam","exact_mass":328.098,"inchikey":"VQYLGVVODFDFNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.106,"smiles":"COc1c(OC)cc2C(c3cc(Cl)ccc3)=NN=C(C)Cc2c1","spectrum_id":"CCMSLIB00016216488","spectrum_index":4785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL19236420","exact_mass":609.03,"inchikey":"YWDYDHHZJPJPFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.038,"smiles":"O=C(CCCNc1c(Cl)cc(C(F)(F)F)cn1)NNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1","spectrum_id":"CCMSLIB00016216489","spectrum_index":4786},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1311385-35-9","exact_mass":355.095,"inchikey":"BBGHHIUQOKQCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.093,"smiles":"CC(N)C(=O)NC1(C(=O)O)CC(Sc2ncn[nH]2)C2C(C(=O)O)C21","spectrum_id":"CCMSLIB00016216490","spectrum_index":4787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1311385-35-9","exact_mass":355.095,"inchikey":"BBGHHIUQOKQCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.103,"smiles":"CC(N)C(=O)NC1(C(=O)O)CC(Sc2ncn[nH]2)C2C(C(=O)O)C21","spectrum_id":"CCMSLIB00016216491","spectrum_index":4788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMA3SE8GEH","exact_mass":314.175,"inchikey":"XHKJBNCTUYFLDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.183,"smiles":"Nc1ncc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cc1","spectrum_id":"CCMSLIB00016216492","spectrum_index":4789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11734383","exact_mass":395.211,"inchikey":"OEMZSJXPCJVMGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.219,"smiles":"COc1c(OC)cc2C(=O)C(CN3CCC(O)(c4ccccc4)CC3)CCc2c1","spectrum_id":"CCMSLIB00016216493","spectrum_index":4790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1210608-43-7","exact_mass":440.183,"inchikey":"VRQXRVAKPDCRCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.191,"smiles":"CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1","spectrum_id":"CCMSLIB00016216494","spectrum_index":4791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107767-58-8","exact_mass":322.201,"inchikey":"SBKAARSDXHSHSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.209,"smiles":"CCCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C","spectrum_id":"CCMSLIB00016216495","spectrum_index":4792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OM-189","exact_mass":488.258,"inchikey":"JVLBGBDQWIMMLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.266,"smiles":"CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)CC1","spectrum_id":"CCMSLIB00016216496","spectrum_index":4793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13929257","exact_mass":530.236,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.244,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016216497","spectrum_index":4794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Plomestane","exact_mass":310.194,"inchikey":"JKPDEYAOCSQBSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.201,"smiles":"C#CCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12","spectrum_id":"CCMSLIB00016216498","spectrum_index":4795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"birabresib","exact_mass":491.119,"inchikey":"GNMUEVRJHCWKTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.126,"smiles":"Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016216499","spectrum_index":4796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mocravimod","exact_mass":443.134,"inchikey":"IINUNQPYJGJCJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.141,"smiles":"NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1","spectrum_id":"CCMSLIB00016216500","spectrum_index":4797},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mocravimod","exact_mass":443.134,"inchikey":"IINUNQPYJGJCJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.123,"smiles":"NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1","spectrum_id":"CCMSLIB00016216501","spectrum_index":4798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AK-106","exact_mass":427.19,"inchikey":"ULNYPYSSPODXCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.198,"smiles":"Cn1ncc2c1ccc(-c1c(OC3Cc4ccccc4C3)c(N)cc(CCC(=O)O)c1)c2","spectrum_id":"CCMSLIB00016216502","spectrum_index":4799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levonorgestrel","exact_mass":312.209,"inchikey":"WWYNJERNGUHSAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.217,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC","spectrum_id":"CCMSLIB00016216503","spectrum_index":4800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-060","exact_mass":542.282,"inchikey":"DTCZSWHPFSCCJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.29,"smiles":"CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016216504","spectrum_index":4801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5494179","exact_mass":372.133,"inchikey":"BRYLPYVVKWRBSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.141,"smiles":"O=C(c1ccccc1)c1ccc2C(C(=O)OCCCCO[N+](=O)[O-])CCn12","spectrum_id":"CCMSLIB00016216505","spectrum_index":4802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MELENGESTROL ACETATE","exact_mass":396.231,"inchikey":"UDKABVSQKJNZBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.238,"smiles":"C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O","spectrum_id":"CCMSLIB00016216506","spectrum_index":4803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranlukast","exact_mass":481.176,"inchikey":"NBQKINXMPLXUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.183,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1","spectrum_id":"CCMSLIB00016216507","spectrum_index":4804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Disobutamide","exact_mass":407.271,"inchikey":"YKFWMDHZMQLWBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.279,"smiles":"CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C","spectrum_id":"CCMSLIB00016216508","spectrum_index":4805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABEXINOSTAT","exact_mass":397.164,"inchikey":"MAUCONCHVWBMHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.172,"smiles":"CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12","spectrum_id":"CCMSLIB00016216509","spectrum_index":4806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gefitinib","exact_mass":446.153,"inchikey":"XGALLCVXEZPNRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.16,"smiles":"COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1","spectrum_id":"CCMSLIB00016216510","spectrum_index":4807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOLINDONE","exact_mass":276.184,"inchikey":"KLPWJLBORRMFGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.192,"smiles":"CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2","spectrum_id":"CCMSLIB00016216511","spectrum_index":4808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arotinolol","exact_mass":371.08,"inchikey":"BHIAIPWSVYSKJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.088,"smiles":"CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1","spectrum_id":"CCMSLIB00016216512","spectrum_index":4809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilobradine","exact_mass":482.278,"inchikey":"OBUFMJDDZTXJPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.286,"smiles":"COc1c(OC)cc(CCN2CCCC(CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1","spectrum_id":"CCMSLIB00016216513","spectrum_index":4810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl-37344","exact_mass":363.124,"inchikey":"ZGGNJJJYUVRADP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.132,"smiles":"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016216514","spectrum_index":4811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oliceridine","exact_mass":386.203,"inchikey":"DMNOVGJWPASQDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.211,"smiles":"COc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)scc1","spectrum_id":"CCMSLIB00016216515","spectrum_index":4812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pergolide","exact_mass":314.182,"inchikey":"YEHCICAEULNIGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.19,"smiles":"CCCN1CC(CSC)CC2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016216516","spectrum_index":4813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"80066-81-5","exact_mass":345.061,"inchikey":"NSSBLCWNITXZRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.069,"smiles":"O=C(O)Cc1csc(N=C2SCC3Cc4ccccc4CN23)n1","spectrum_id":"CCMSLIB00016216517","spectrum_index":4814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilazapril","exact_mass":417.227,"inchikey":"HHHKFGXWKKUNCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.235,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O","spectrum_id":"CCMSLIB00016216518","spectrum_index":4815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritanserin","exact_mass":477.169,"inchikey":"JUQLTPCYUFPYKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.177,"smiles":"Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1","spectrum_id":"CCMSLIB00016216519","spectrum_index":4816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trifarotene","exact_mass":459.241,"inchikey":"MFBCDACCJCDGBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.249,"smiles":"CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1","spectrum_id":"CCMSLIB00016216520","spectrum_index":4817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halocarban","exact_mass":348.005,"inchikey":"ZFSXZJXLKAJIGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.013,"smiles":"O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)c(Cl)cc1","spectrum_id":"CCMSLIB00016216521","spectrum_index":4818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-101850","exact_mass":474.132,"inchikey":"ZUCNNVYWVZZXGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.14,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016216522","spectrum_index":4819},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-101850","exact_mass":474.132,"inchikey":"ZUCNNVYWVZZXGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.121,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016216523","spectrum_index":4820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"111974-80-2","exact_mass":326.2,"inchikey":"SYZWOOODCAMXPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"CC(C)(CCc1ccc(C(N)=O)cc1)NCC(O)c1ccccc1","spectrum_id":"CCMSLIB00016216524","spectrum_index":4821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-378806","exact_mass":406.165,"inchikey":"OKGPFTLYBPQBIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.172,"smiles":"COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1","spectrum_id":"CCMSLIB00016216525","spectrum_index":4822},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-378806","exact_mass":406.165,"inchikey":"OKGPFTLYBPQBIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.154,"smiles":"COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1","spectrum_id":"CCMSLIB00016216526","spectrum_index":4823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"233275-76-8","exact_mass":397.146,"inchikey":"GOIFCXRIFSYPFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.154,"smiles":"Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1","spectrum_id":"CCMSLIB00016216527","spectrum_index":4824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1260907-17-2","exact_mass":423.146,"inchikey":"AAAQFGUYHFJNHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.154,"smiles":"CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12","spectrum_id":"CCMSLIB00016216528","spectrum_index":4825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GI-129471","exact_mass":471.219,"inchikey":"UBFGIEDUTRCMEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.227,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO","spectrum_id":"CCMSLIB00016216529","spectrum_index":4826},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GI-129471","exact_mass":471.219,"inchikey":"UBFGIEDUTRCMEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.209,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO","spectrum_id":"CCMSLIB00016216530","spectrum_index":4827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-Xanthoanthrafil","exact_mass":389.159,"inchikey":"ZISFCTXLAXIEMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.167,"smiles":"COc1c(OC)cc(CNC(=O)c2c(NC(C)CO)ccc([N+](=O)[O-])c2)cc1","spectrum_id":"CCMSLIB00016216531","spectrum_index":4828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-Cycloheptatrien-1-one, 7-[[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]methyl]-2-methoxy-4-(1-methylethyl)-","exact_mass":478.243,"inchikey":"NCMFCMJGJXMZJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.251,"smiles":"COc1cc(C(C)C)ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O","spectrum_id":"CCMSLIB00016216533","spectrum_index":4829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palomid 529","exact_mass":406.142,"inchikey":"YEAHTLOYHVWAKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.15,"smiles":"COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1","spectrum_id":"CCMSLIB00016216535","spectrum_index":4830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Disobutamide","exact_mass":407.271,"inchikey":"YKFWMDHZMQLWBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.279,"smiles":"CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C","spectrum_id":"CCMSLIB00016216536","spectrum_index":4831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOLINDONE","exact_mass":276.184,"inchikey":"KLPWJLBORRMFGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.192,"smiles":"CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2","spectrum_id":"CCMSLIB00016216537","spectrum_index":4832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arotinolol","exact_mass":371.08,"inchikey":"BHIAIPWSVYSKJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.088,"smiles":"CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1","spectrum_id":"CCMSLIB00016216538","spectrum_index":4833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilobradine","exact_mass":482.278,"inchikey":"OBUFMJDDZTXJPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.286,"smiles":"COc1c(OC)cc(CCN2CCCC(CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1","spectrum_id":"CCMSLIB00016216539","spectrum_index":4834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl-37344","exact_mass":363.124,"inchikey":"ZGGNJJJYUVRADP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.132,"smiles":"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016216540","spectrum_index":4835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oliceridine","exact_mass":386.203,"inchikey":"DMNOVGJWPASQDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.211,"smiles":"COc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)scc1","spectrum_id":"CCMSLIB00016216541","spectrum_index":4836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pergolide","exact_mass":314.182,"inchikey":"YEHCICAEULNIGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.19,"smiles":"CCCN1CC(CSC)CC2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016216542","spectrum_index":4837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"80066-81-5","exact_mass":345.061,"inchikey":"NSSBLCWNITXZRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.069,"smiles":"O=C(O)Cc1csc(N=C2SCC3Cc4ccccc4CN23)n1","spectrum_id":"CCMSLIB00016216543","spectrum_index":4838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilazapril","exact_mass":417.227,"inchikey":"HHHKFGXWKKUNCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.235,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O","spectrum_id":"CCMSLIB00016216544","spectrum_index":4839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritanserin","exact_mass":477.169,"inchikey":"JUQLTPCYUFPYKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.177,"smiles":"Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1","spectrum_id":"CCMSLIB00016216545","spectrum_index":4840},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-101850","exact_mass":474.131,"inchikey":"ZUCNNVYWVZZXGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.121,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016216546","spectrum_index":4841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-101850","exact_mass":474.131,"inchikey":"ZUCNNVYWVZZXGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.139,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016216547","spectrum_index":4842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABEXINOSTAT","exact_mass":397.164,"inchikey":"MAUCONCHVWBMHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.172,"smiles":"CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12","spectrum_id":"CCMSLIB00016216548","spectrum_index":4843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gefitinib","exact_mass":446.152,"inchikey":"XGALLCVXEZPNRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.16,"smiles":"COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1","spectrum_id":"CCMSLIB00016216549","spectrum_index":4844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"111974-80-2","exact_mass":326.199,"inchikey":"SYZWOOODCAMXPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"CC(C)(CCc1ccc(C(N)=O)cc1)NCC(O)c1ccccc1","spectrum_id":"CCMSLIB00016216550","spectrum_index":4845},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-378806","exact_mass":406.164,"inchikey":"OKGPFTLYBPQBIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.154,"smiles":"COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1","spectrum_id":"CCMSLIB00016216551","spectrum_index":4846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-378806","exact_mass":406.164,"inchikey":"OKGPFTLYBPQBIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.172,"smiles":"COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1","spectrum_id":"CCMSLIB00016216552","spectrum_index":4847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"233275-76-8","exact_mass":397.146,"inchikey":"GOIFCXRIFSYPFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.154,"smiles":"Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1","spectrum_id":"CCMSLIB00016216553","spectrum_index":4848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1260907-17-2","exact_mass":423.147,"inchikey":"AAAQFGUYHFJNHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.154,"smiles":"CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12","spectrum_id":"CCMSLIB00016216554","spectrum_index":4849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GI-129471","exact_mass":471.22,"inchikey":"UBFGIEDUTRCMEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.227,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO","spectrum_id":"CCMSLIB00016216555","spectrum_index":4850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-Cycloheptatrien-1-one, 7-[[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]methyl]-2-methoxy-4-(1-methylethyl)-","exact_mass":478.244,"inchikey":"NCMFCMJGJXMZJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.251,"smiles":"COc1cc(C(C)C)ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O","spectrum_id":"CCMSLIB00016216557","spectrum_index":4851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trifarotene","exact_mass":459.242,"inchikey":"MFBCDACCJCDGBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.249,"smiles":"CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1","spectrum_id":"CCMSLIB00016216558","spectrum_index":4852},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"176797-26-5","exact_mass":384.187,"inchikey":"NXSXRIHXEQSYEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.177,"smiles":"O=C(C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1)N1CCSC1","spectrum_id":"CCMSLIB00016216559","spectrum_index":4853},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDRI-97/78","exact_mass":500.241,"inchikey":"LKAAAECAYCDCQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.231,"smiles":"C=C(c1ccc(OC(C)(C)COC(=O)CCC(=O)O)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3","spectrum_id":"CCMSLIB00016216560","spectrum_index":4854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Disobutamide","exact_mass":407.271,"inchikey":"YKFWMDHZMQLWBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.278,"smiles":"CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C","spectrum_id":"CCMSLIB00016216561","spectrum_index":4855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABEXINOSTAT","exact_mass":397.164,"inchikey":"MAUCONCHVWBMHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.172,"smiles":"CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12","spectrum_id":"CCMSLIB00016216562","spectrum_index":4856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOLINDONE","exact_mass":276.184,"inchikey":"KLPWJLBORRMFGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.192,"smiles":"CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2","spectrum_id":"CCMSLIB00016216563","spectrum_index":4857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arotinolol","exact_mass":371.08,"inchikey":"BHIAIPWSVYSKJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.088,"smiles":"CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1","spectrum_id":"CCMSLIB00016216564","spectrum_index":4858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilobradine","exact_mass":482.278,"inchikey":"OBUFMJDDZTXJPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.286,"smiles":"COc1c(OC)cc(CCN2CCCC(CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1","spectrum_id":"CCMSLIB00016216565","spectrum_index":4859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oliceridine","exact_mass":386.203,"inchikey":"DMNOVGJWPASQDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.211,"smiles":"COc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)scc1","spectrum_id":"CCMSLIB00016216566","spectrum_index":4860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pergolide","exact_mass":314.182,"inchikey":"YEHCICAEULNIGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.19,"smiles":"CCCN1CC(CSC)CC2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016216567","spectrum_index":4861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"80066-81-5","exact_mass":345.061,"inchikey":"NSSBLCWNITXZRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.069,"smiles":"O=C(O)Cc1csc(N=C2SCC3Cc4ccccc4CN23)n1","spectrum_id":"CCMSLIB00016216568","spectrum_index":4862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cilazapril","exact_mass":417.226,"inchikey":"HHHKFGXWKKUNCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.234,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O","spectrum_id":"CCMSLIB00016216569","spectrum_index":4863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritanserin","exact_mass":477.169,"inchikey":"JUQLTPCYUFPYKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.177,"smiles":"Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1","spectrum_id":"CCMSLIB00016216570","spectrum_index":4864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7306986","exact_mass":609.206,"inchikey":"KGWIADSYOGHOLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.213,"smiles":"COc1ccc(C2Sc3c(ccc(Cl)c3)N(CCCN3CCN(c4ccccc4OC)CC3)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016216571","spectrum_index":4865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-101850","exact_mass":474.131,"inchikey":"ZUCNNVYWVZZXGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.139,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016216572","spectrum_index":4866},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-101850","exact_mass":474.131,"inchikey":"ZUCNNVYWVZZXGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.121,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016216573","spectrum_index":4867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gefitinib","exact_mass":446.153,"inchikey":"XGALLCVXEZPNRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.16,"smiles":"COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1","spectrum_id":"CCMSLIB00016216574","spectrum_index":4868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"111974-80-2","exact_mass":326.2,"inchikey":"SYZWOOODCAMXPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"CC(C)(CCc1ccc(C(N)=O)cc1)NCC(O)c1ccccc1","spectrum_id":"CCMSLIB00016216575","spectrum_index":4869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brl-37344","exact_mass":363.124,"inchikey":"ZGGNJJJYUVRADP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.132,"smiles":"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016216576","spectrum_index":4870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-378806","exact_mass":406.164,"inchikey":"OKGPFTLYBPQBIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.172,"smiles":"COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1","spectrum_id":"CCMSLIB00016216577","spectrum_index":4871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"233275-76-8","exact_mass":397.146,"inchikey":"GOIFCXRIFSYPFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.154,"smiles":"Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1","spectrum_id":"CCMSLIB00016216578","spectrum_index":4872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1260907-17-2","exact_mass":423.147,"inchikey":"AAAQFGUYHFJNHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.154,"smiles":"CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12","spectrum_id":"CCMSLIB00016216579","spectrum_index":4873},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GI-129471","exact_mass":471.219,"inchikey":"UBFGIEDUTRCMEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.209,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO","spectrum_id":"CCMSLIB00016216580","spectrum_index":4874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GI-129471","exact_mass":471.219,"inchikey":"UBFGIEDUTRCMEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.227,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO","spectrum_id":"CCMSLIB00016216581","spectrum_index":4875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-Cycloheptatrien-1-one, 7-[[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]methyl]-2-methoxy-4-(1-methylethyl)-","exact_mass":478.243,"inchikey":"NCMFCMJGJXMZJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.251,"smiles":"COc1cc(C(C)C)ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O","spectrum_id":"CCMSLIB00016216582","spectrum_index":4876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trifarotene","exact_mass":459.241,"inchikey":"MFBCDACCJCDGBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.249,"smiles":"CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1","spectrum_id":"CCMSLIB00016216583","spectrum_index":4877},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDRI-97/78","exact_mass":500.24,"inchikey":"LKAAAECAYCDCQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.229,"smiles":"C=C(c1ccc(OC(C)(C)COC(=O)CCC(=O)O)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3","spectrum_id":"CCMSLIB00016216584","spectrum_index":4878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"879487-87-3","exact_mass":363.15,"inchikey":"JQGOCCALXFSRHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.158,"smiles":"Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1","spectrum_id":"CCMSLIB00016216585","spectrum_index":4879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HT2 antagonist 1","exact_mass":400.228,"inchikey":"KBZUFSZQLVRGPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.236,"smiles":"Cn1ccc2c1C(O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O","spectrum_id":"CCMSLIB00016216586","spectrum_index":4880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2878701","exact_mass":399.202,"inchikey":"GFEBRPKCFDDFNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.21,"smiles":"CCOCCn1nc(C(=O)O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016216587","spectrum_index":4881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alvespimycin","exact_mass":616.348,"inchikey":"KUFRQPKVAWMTJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.355,"smiles":"COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O","spectrum_id":"CCMSLIB00016216588","spectrum_index":4882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"imipramine","exact_mass":280.194,"inchikey":"BCGWQEUPMDMJNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.202,"smiles":"CN(C)CCCN1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016216589","spectrum_index":4883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lomerizine","exact_mass":468.223,"inchikey":"JQSAYKKFZOSZGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.23,"smiles":"COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016216590","spectrum_index":4884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siremadlin","exact_mass":554.124,"inchikey":"AGBSXNCBIWWLHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.132,"smiles":"COc1ncc(-c2nc3c(C(c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1","spectrum_id":"CCMSLIB00016216591","spectrum_index":4885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluphenazine enanthate","exact_mass":549.264,"inchikey":"LRWSFOSWNAQHHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.272,"smiles":"CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016216592","spectrum_index":4886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-9901","exact_mass":477.123,"inchikey":"XDSXYMOZKDUASY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.131,"smiles":"N#Cc1c(N)nc(N)nc1NC(c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cnccc1)C1CC1","spectrum_id":"CCMSLIB00016216593","spectrum_index":4887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivaroxaban","exact_mass":435.066,"inchikey":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.073,"smiles":"O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1","spectrum_id":"CCMSLIB00016216594","spectrum_index":4888},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivaroxaban","exact_mass":435.066,"inchikey":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.056,"smiles":"O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1","spectrum_id":"CCMSLIB00016216595","spectrum_index":4889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-919373","exact_mass":468.137,"inchikey":"XGKULQQVQWCASY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.145,"smiles":"NS(=O)(=O)c1cncc(-c2nc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1","spectrum_id":"CCMSLIB00016216596","spectrum_index":4890},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.243,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.232,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216597","spectrum_index":4891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.243,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.25,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216598","spectrum_index":4892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"172649-40-0","exact_mass":318.098,"inchikey":"RUVMMEREJMHLOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.106,"smiles":"N#Cc1cc(C2C=C(C(F)(F)F)NC3=C2C(=O)CCC3)ccc1","spectrum_id":"CCMSLIB00016216599","spectrum_index":4893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162879","exact_mass":350.136,"inchikey":"RJKCVYCICXKLJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.144,"smiles":"CC(=O)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1","spectrum_id":"CCMSLIB00016216600","spectrum_index":4894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ITI214 free base","exact_mass":507.219,"inchikey":"BBIPVJCGIASXJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.226,"smiles":"CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=NC1CCCC12","spectrum_id":"CCMSLIB00016216601","spectrum_index":4895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flucloxacillin","exact_mass":453.057,"inchikey":"UIOFUWFRIANQPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.064,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1","spectrum_id":"CCMSLIB00016216602","spectrum_index":4896},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143162-65-6","exact_mass":424.017,"inchikey":"BUYWFAJWTSIACV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.014,"smiles":"O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O","spectrum_id":"CCMSLIB00016216604","spectrum_index":4897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143162-65-6","exact_mass":424.017,"inchikey":"BUYWFAJWTSIACV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.025,"smiles":"O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O","spectrum_id":"CCMSLIB00016216605","spectrum_index":4898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lapaquistat acetate","exact_mass":644.251,"inchikey":"CMLUGNQVANVZHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.258,"smiles":"COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3c2cc(Cl)cc3)c1OC","spectrum_id":"CCMSLIB00016216607","spectrum_index":4899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENMD-1198","exact_mass":311.189,"inchikey":"YQJWOUQGXATDAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"COc1c(C(N)=O)cc2CCC3C(CCC4(C)C=CCC34)c2c1","spectrum_id":"CCMSLIB00016216609","spectrum_index":4900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2878701","exact_mass":399.203,"inchikey":"GFEBRPKCFDDFNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.21,"smiles":"CCOCCn1nc(C(=O)O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016216610","spectrum_index":4901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alvespimycin","exact_mass":616.348,"inchikey":"KUFRQPKVAWMTJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.356,"smiles":"COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O","spectrum_id":"CCMSLIB00016216611","spectrum_index":4902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"imipramine","exact_mass":280.194,"inchikey":"BCGWQEUPMDMJNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.202,"smiles":"CN(C)CCCN1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016216612","spectrum_index":4903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL557593","exact_mass":574.221,"inchikey":"OEZADIAHVKNQKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.229,"smiles":"CCOc1cc2cc(CO)c(CO)c(-c3cc(-n4nc(-c5cnccc5)c5ccccc5c4=O)ncc3)c2cc1OCC","spectrum_id":"CCMSLIB00016216613","spectrum_index":4904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"172649-40-0","exact_mass":318.098,"inchikey":"RUVMMEREJMHLOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.106,"smiles":"N#Cc1cc(C2C=C(C(F)(F)F)NC3=C2C(=O)CCC3)ccc1","spectrum_id":"CCMSLIB00016216614","spectrum_index":4905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162879","exact_mass":350.135,"inchikey":"RJKCVYCICXKLJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.143,"smiles":"CC(=O)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1","spectrum_id":"CCMSLIB00016216615","spectrum_index":4906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lomerizine","exact_mass":468.223,"inchikey":"JQSAYKKFZOSZGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.231,"smiles":"COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016216616","spectrum_index":4907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KP496","exact_mass":691.123,"inchikey":"WMMCMKVGDPXYQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":692.13,"smiles":"CC(C)c1csc(COc2cccc(CN(CCCCNS(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3C(=O)O)c2)n1","spectrum_id":"CCMSLIB00016216617","spectrum_index":4908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"879487-87-3","exact_mass":363.152,"inchikey":"JQGOCCALXFSRHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.16,"smiles":"Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1","spectrum_id":"CCMSLIB00016216618","spectrum_index":4909},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"879487-87-3","exact_mass":363.152,"inchikey":"JQGOCCALXFSRHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.187,"smiles":"Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1","spectrum_id":"CCMSLIB00016216619","spectrum_index":4910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HT2 antagonist 1","exact_mass":400.228,"inchikey":"KBZUFSZQLVRGPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.236,"smiles":"Cn1ccc2c1C(O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O","spectrum_id":"CCMSLIB00016216620","spectrum_index":4911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-9901","exact_mass":477.123,"inchikey":"XDSXYMOZKDUASY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.131,"smiles":"N#Cc1c(N)nc(N)nc1NC(c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cnccc1)C1CC1","spectrum_id":"CCMSLIB00016216621","spectrum_index":4912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivaroxaban","exact_mass":435.066,"inchikey":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.074,"smiles":"O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1","spectrum_id":"CCMSLIB00016216622","spectrum_index":4913},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivaroxaban","exact_mass":435.065,"inchikey":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.055,"smiles":"O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1","spectrum_id":"CCMSLIB00016216623","spectrum_index":4914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-919373","exact_mass":468.137,"inchikey":"XGKULQQVQWCASY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.145,"smiles":"NS(=O)(=O)c1cncc(-c2nc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1","spectrum_id":"CCMSLIB00016216624","spectrum_index":4915},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.232,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216625","spectrum_index":4916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.25,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216626","spectrum_index":4917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ITI214 free base","exact_mass":507.219,"inchikey":"BBIPVJCGIASXJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.227,"smiles":"CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=NC1CCCC12","spectrum_id":"CCMSLIB00016216627","spectrum_index":4918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143162-65-6","exact_mass":424.016,"inchikey":"BUYWFAJWTSIACV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.024,"smiles":"O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O","spectrum_id":"CCMSLIB00016216628","spectrum_index":4919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluphenazine enanthate","exact_mass":549.263,"inchikey":"LRWSFOSWNAQHHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.271,"smiles":"CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016216629","spectrum_index":4920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lapaquistat acetate","exact_mass":644.25,"inchikey":"CMLUGNQVANVZHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.258,"smiles":"COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3c2cc(Cl)cc3)c1OC","spectrum_id":"CCMSLIB00016216630","spectrum_index":4921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENMD-1198","exact_mass":311.189,"inchikey":"YQJWOUQGXATDAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"COc1c(C(N)=O)cc2CCC3C(CCC4(C)C=CCC34)c2c1","spectrum_id":"CCMSLIB00016216631","spectrum_index":4922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HT2 antagonist 1","exact_mass":400.228,"inchikey":"KBZUFSZQLVRGPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.236,"smiles":"Cn1ccc2c1C(O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O","spectrum_id":"CCMSLIB00016216632","spectrum_index":4923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2878701","exact_mass":399.203,"inchikey":"GFEBRPKCFDDFNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.211,"smiles":"CCOCCn1nc(C(=O)O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016216633","spectrum_index":4924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alvespimycin","exact_mass":616.347,"inchikey":"KUFRQPKVAWMTJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.355,"smiles":"COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O","spectrum_id":"CCMSLIB00016216634","spectrum_index":4925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"imipramine","exact_mass":280.195,"inchikey":"BCGWQEUPMDMJNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.203,"smiles":"CN(C)CCCN1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016216635","spectrum_index":4926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL557593","exact_mass":574.222,"inchikey":"OEZADIAHVKNQKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.23,"smiles":"CCOc1cc2cc(CO)c(CO)c(-c3cc(-n4nc(-c5cnccc5)c5ccccc5c4=O)ncc3)c2cc1OCC","spectrum_id":"CCMSLIB00016216636","spectrum_index":4927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lomerizine","exact_mass":468.223,"inchikey":"JQSAYKKFZOSZGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.231,"smiles":"COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016216637","spectrum_index":4928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluphenazine enanthate","exact_mass":549.264,"inchikey":"LRWSFOSWNAQHHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.271,"smiles":"CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016216638","spectrum_index":4929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KP496","exact_mass":691.124,"inchikey":"WMMCMKVGDPXYQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":692.132,"smiles":"CC(C)c1csc(COc2cccc(CN(CCCCNS(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3C(=O)O)c2)n1","spectrum_id":"CCMSLIB00016216639","spectrum_index":4930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"879487-87-3","exact_mass":363.15,"inchikey":"JQGOCCALXFSRHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.158,"smiles":"Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1","spectrum_id":"CCMSLIB00016216640","spectrum_index":4931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-9901","exact_mass":477.123,"inchikey":"XDSXYMOZKDUASY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.131,"smiles":"N#Cc1c(N)nc(N)nc1NC(c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cnccc1)C1CC1","spectrum_id":"CCMSLIB00016216641","spectrum_index":4932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivaroxaban","exact_mass":435.066,"inchikey":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.074,"smiles":"O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1","spectrum_id":"CCMSLIB00016216642","spectrum_index":4933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-919373","exact_mass":468.138,"inchikey":"XGKULQQVQWCASY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.145,"smiles":"NS(=O)(=O)c1cncc(-c2nc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1","spectrum_id":"CCMSLIB00016216643","spectrum_index":4934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.25,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216644","spectrum_index":4935},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.232,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216645","spectrum_index":4936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"172649-40-0","exact_mass":318.099,"inchikey":"RUVMMEREJMHLOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.106,"smiles":"N#Cc1cc(C2C=C(C(F)(F)F)NC3=C2C(=O)CCC3)ccc1","spectrum_id":"CCMSLIB00016216646","spectrum_index":4937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162879","exact_mass":350.136,"inchikey":"RJKCVYCICXKLJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.144,"smiles":"CC(=O)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1","spectrum_id":"CCMSLIB00016216647","spectrum_index":4938},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162879","exact_mass":350.136,"inchikey":"RJKCVYCICXKLJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.126,"smiles":"CC(=O)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1","spectrum_id":"CCMSLIB00016216648","spectrum_index":4939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ITI214 free base","exact_mass":507.219,"inchikey":"BBIPVJCGIASXJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.227,"smiles":"CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=NC1CCCC12","spectrum_id":"CCMSLIB00016216649","spectrum_index":4940},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flucloxacillin","exact_mass":453.057,"inchikey":"UIOFUWFRIANQPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.047,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1","spectrum_id":"CCMSLIB00016216650","spectrum_index":4941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flucloxacillin","exact_mass":453.057,"inchikey":"UIOFUWFRIANQPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.065,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1","spectrum_id":"CCMSLIB00016216651","spectrum_index":4942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143162-65-6","exact_mass":424.016,"inchikey":"BUYWFAJWTSIACV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.024,"smiles":"O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O","spectrum_id":"CCMSLIB00016216652","spectrum_index":4943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENMD-1198","exact_mass":311.189,"inchikey":"YQJWOUQGXATDAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"COc1c(C(N)=O)cc2CCC3C(CCC4(C)C=CCC34)c2c1","spectrum_id":"CCMSLIB00016216654","spectrum_index":4944},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENMD-1198","exact_mass":311.189,"inchikey":"YQJWOUQGXATDAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.179,"smiles":"COc1c(C(N)=O)cc2CCC3C(CCC4(C)C=CCC34)c2c1","spectrum_id":"CCMSLIB00016216655","spectrum_index":4945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"100277-62-1","exact_mass":449.199,"inchikey":"VGLXNWGVKZBOQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.206,"smiles":"O=C(O)CN1C(=O)C(NC(CCCCC2CCNCC2)C(=O)O)CSc2ccccc21","spectrum_id":"CCMSLIB00016216656","spectrum_index":4946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brigatinib","exact_mass":583.259,"inchikey":"AILRADAXUVEEIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.267,"smiles":"COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1","spectrum_id":"CCMSLIB00016216657","spectrum_index":4947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bmy-14802","exact_mass":348.177,"inchikey":"ZXUYYZPJUGQHLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.184,"smiles":"OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216658","spectrum_index":4948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PAMAQUINE","exact_mass":315.231,"inchikey":"QTQWMSOQOSJFBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.239,"smiles":"CCN(CC)CCCC(C)Nc1c2ncccc2cc(OC)c1","spectrum_id":"CCMSLIB00016216659","spectrum_index":4949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRA-0450 free base","exact_mass":411.091,"inchikey":"GMUZQONFKJHOEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.099,"smiles":"Cc1cc(N2CC=C(C(N)=O)CC2)c2cccc(-c3c(Cl)cc(Cl)cc3)c2n1","spectrum_id":"CCMSLIB00016216660","spectrum_index":4950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valategrast","exact_mass":603.146,"inchikey":"VZVNFRFMDNFPOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.154,"smiles":"CCN(CC)CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl","spectrum_id":"CCMSLIB00016216661","spectrum_index":4951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-6169","exact_mass":337.093,"inchikey":"LVEDGSIMCSQNNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.1,"smiles":"CC(O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F","spectrum_id":"CCMSLIB00016216662","spectrum_index":4952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nestoron","exact_mass":370.215,"inchikey":"CKFBRGLGTWAVLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.223,"smiles":"C=C1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1(OC(C)=O)C(C)=O","spectrum_id":"CCMSLIB00016216663","spectrum_index":4953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lintitript","exact_mass":411.045,"inchikey":"ILNRQFBVVQUOLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.052,"smiles":"O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21","spectrum_id":"CCMSLIB00016216664","spectrum_index":4954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ppardelta agonist 2","exact_mass":437.102,"inchikey":"XJHXZGHPCAKRFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.11,"smiles":"Cc1c(OCC(=O)O)ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)c1","spectrum_id":"CCMSLIB00016216665","spectrum_index":4955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-8062","exact_mass":531.1,"inchikey":"TUOXXRMLFZBSTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.108,"smiles":"CC(C)c1c(COc2ccc(-c3cc4c(cc3)c(C(=O)O)ccc4)cc2)c(-c2c(Cl)cccc2Cl)no1","spectrum_id":"CCMSLIB00016216666","spectrum_index":4956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trimethobenzamide","exact_mass":388.2,"inchikey":"FEZBIKUBAYAZIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.208,"smiles":"COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016216667","spectrum_index":4957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avoralstat","exact_mass":513.202,"inchikey":"TUWMKPVJGGWGNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.21,"smiles":"C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC","spectrum_id":"CCMSLIB00016216668","spectrum_index":4958},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avoralstat","exact_mass":513.202,"inchikey":"TUWMKPVJGGWGNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.192,"smiles":"C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC","spectrum_id":"CCMSLIB00016216669","spectrum_index":4959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Duvelisib","exact_mass":416.116,"inchikey":"SJVQHLPISAIATJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.123,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016216670","spectrum_index":4960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lifitegrast","exact_mass":614.067,"inchikey":"JFOZKMSJYSPYLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":615.075,"smiles":"CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3CN(C(=O)c4ccc5ccoc5c4)CCc3c2Cl)C(=O)O)c1","spectrum_id":"CCMSLIB00016216671","spectrum_index":4961},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IPI-493","exact_mass":545.274,"inchikey":"XYFFWTYOFPSZRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.308,"smiles":"COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O","spectrum_id":"CCMSLIB00016216672","spectrum_index":4962},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IPI-493","exact_mass":545.274,"inchikey":"XYFFWTYOFPSZRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.264,"smiles":"COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O","spectrum_id":"CCMSLIB00016216673","spectrum_index":4963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Riodipine","exact_mass":367.123,"inchikey":"AZVFIZVKGSPGPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.131,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F","spectrum_id":"CCMSLIB00016216674","spectrum_index":4964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RITOLUKAST","exact_mass":382.06,"inchikey":"GOHUJGMYCZDYDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.068,"smiles":"O=S(=O)(Nc1cc(OCc2nc3ccccc3cc2)ccc1)C(F)(F)F","spectrum_id":"CCMSLIB00016216675","spectrum_index":4965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,20-Dioxopregn-4-en-17-yl acetate","exact_mass":372.23,"inchikey":"VTHUYJIXSMGYOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016216676","spectrum_index":4966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A-85783","exact_mass":510.152,"inchikey":"YGUVFPOGHIKVPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.16,"smiles":"CN(C)C(=O)n1cc(C(=O)c2c3CSC(c4cnccc4)n3cc2)c2c1cc(-c1ccc(F)cc1)cc2","spectrum_id":"CCMSLIB00016216677","spectrum_index":4967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fulvestrant","exact_mass":606.317,"inchikey":"VWUXBMIQPBEWFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.325,"smiles":"CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3C1CCC2O","spectrum_id":"CCMSLIB00016216678","spectrum_index":4968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"100277-62-1","exact_mass":449.198,"inchikey":"VGLXNWGVKZBOQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.206,"smiles":"O=C(O)CN1C(=O)C(NC(CCCCC2CCNCC2)C(=O)O)CSc2ccccc21","spectrum_id":"CCMSLIB00016216679","spectrum_index":4969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brigatinib","exact_mass":583.259,"inchikey":"AILRADAXUVEEIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.267,"smiles":"COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1","spectrum_id":"CCMSLIB00016216680","spectrum_index":4970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PAMAQUINE","exact_mass":315.231,"inchikey":"QTQWMSOQOSJFBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.239,"smiles":"CCN(CC)CCCC(C)Nc1c2ncccc2cc(OC)c1","spectrum_id":"CCMSLIB00016216681","spectrum_index":4971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRA-0450 free base","exact_mass":411.091,"inchikey":"GMUZQONFKJHOEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.099,"smiles":"Cc1cc(N2CC=C(C(N)=O)CC2)c2cccc(-c3c(Cl)cc(Cl)cc3)c2n1","spectrum_id":"CCMSLIB00016216682","spectrum_index":4972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valategrast","exact_mass":603.145,"inchikey":"VZVNFRFMDNFPOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.153,"smiles":"CCN(CC)CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl","spectrum_id":"CCMSLIB00016216683","spectrum_index":4973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-6169","exact_mass":337.093,"inchikey":"LVEDGSIMCSQNNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.1,"smiles":"CC(O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F","spectrum_id":"CCMSLIB00016216684","spectrum_index":4974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lintitript","exact_mass":411.045,"inchikey":"ILNRQFBVVQUOLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.053,"smiles":"O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21","spectrum_id":"CCMSLIB00016216685","spectrum_index":4975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ppardelta agonist 2","exact_mass":437.102,"inchikey":"XJHXZGHPCAKRFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.11,"smiles":"Cc1c(OCC(=O)O)ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)c1","spectrum_id":"CCMSLIB00016216686","spectrum_index":4976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-8062","exact_mass":531.101,"inchikey":"TUOXXRMLFZBSTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.109,"smiles":"CC(C)c1c(COc2ccc(-c3cc4c(cc3)c(C(=O)O)ccc4)cc2)c(-c2c(Cl)cccc2Cl)no1","spectrum_id":"CCMSLIB00016216687","spectrum_index":4977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trimethobenzamide","exact_mass":388.201,"inchikey":"FEZBIKUBAYAZIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.208,"smiles":"COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016216688","spectrum_index":4978},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bmy-14802","exact_mass":348.176,"inchikey":"ZXUYYZPJUGQHLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.173,"smiles":"OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216689","spectrum_index":4979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bmy-14802","exact_mass":348.176,"inchikey":"ZXUYYZPJUGQHLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.184,"smiles":"OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216690","spectrum_index":4980},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avoralstat","exact_mass":513.201,"inchikey":"TUWMKPVJGGWGNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.19,"smiles":"C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC","spectrum_id":"CCMSLIB00016216691","spectrum_index":4981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avoralstat","exact_mass":513.201,"inchikey":"TUWMKPVJGGWGNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.208,"smiles":"C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC","spectrum_id":"CCMSLIB00016216692","spectrum_index":4982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Duvelisib","exact_mass":416.116,"inchikey":"SJVQHLPISAIATJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.124,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016216693","spectrum_index":4983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lifitegrast","exact_mass":614.068,"inchikey":"JFOZKMSJYSPYLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":615.076,"smiles":"CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3CN(C(=O)c4ccc5ccoc5c4)CCc3c2Cl)C(=O)O)c1","spectrum_id":"CCMSLIB00016216694","spectrum_index":4984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Riodipine","exact_mass":367.123,"inchikey":"AZVFIZVKGSPGPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.131,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F","spectrum_id":"CCMSLIB00016216695","spectrum_index":4985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prostaglandin E2","exact_mass":352.223,"inchikey":"XEYBRNLFEZDVAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.231,"smiles":"CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O","spectrum_id":"CCMSLIB00016216696","spectrum_index":4986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RITOLUKAST","exact_mass":382.06,"inchikey":"GOHUJGMYCZDYDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.068,"smiles":"O=S(=O)(Nc1cc(OCc2nc3ccccc3cc2)ccc1)C(F)(F)F","spectrum_id":"CCMSLIB00016216697","spectrum_index":4987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nestoron","exact_mass":370.215,"inchikey":"CKFBRGLGTWAVLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.222,"smiles":"C=C1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1(OC(C)=O)C(C)=O","spectrum_id":"CCMSLIB00016216698","spectrum_index":4988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,20-Dioxopregn-4-en-17-yl acetate","exact_mass":372.23,"inchikey":"VTHUYJIXSMGYOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016216699","spectrum_index":4989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A-85783","exact_mass":510.153,"inchikey":"YGUVFPOGHIKVPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.161,"smiles":"CN(C)C(=O)n1cc(C(=O)c2c3CSC(c4cnccc4)n3cc2)c2c1cc(-c1ccc(F)cc1)cc2","spectrum_id":"CCMSLIB00016216700","spectrum_index":4990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fulvestrant","exact_mass":606.317,"inchikey":"VWUXBMIQPBEWFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.325,"smiles":"CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3C1CCC2O","spectrum_id":"CCMSLIB00016216701","spectrum_index":4991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trimethobenzamide","exact_mass":388.2,"inchikey":"FEZBIKUBAYAZIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.208,"smiles":"COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016216702","spectrum_index":4992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avoralstat","exact_mass":513.199,"inchikey":"TUWMKPVJGGWGNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.207,"smiles":"C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC","spectrum_id":"CCMSLIB00016216703","spectrum_index":4993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Duvelisib","exact_mass":416.115,"inchikey":"SJVQHLPISAIATJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.123,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016216704","spectrum_index":4994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRA-0450 free base","exact_mass":411.091,"inchikey":"GMUZQONFKJHOEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.099,"smiles":"Cc1cc(N2CC=C(C(N)=O)CC2)c2cccc(-c3c(Cl)cc(Cl)cc3)c2n1","spectrum_id":"CCMSLIB00016216705","spectrum_index":4995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RITOLUKAST","exact_mass":382.059,"inchikey":"GOHUJGMYCZDYDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.067,"smiles":"O=S(=O)(Nc1cc(OCc2nc3ccccc3cc2)ccc1)C(F)(F)F","spectrum_id":"CCMSLIB00016216706","spectrum_index":4996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prostaglandin E2","exact_mass":352.223,"inchikey":"XEYBRNLFEZDVAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.231,"smiles":"CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O","spectrum_id":"CCMSLIB00016216707","spectrum_index":4997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ILOPROST","exact_mass":360.228,"inchikey":"HIFJCPQKFCZDDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.236,"smiles":"CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21","spectrum_id":"CCMSLIB00016216708","spectrum_index":4998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vatalanib","exact_mass":346.099,"inchikey":"YCOYDOIWSSHVCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.106,"smiles":"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016216709","spectrum_index":4999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160738","exact_mass":471.177,"inchikey":"NVKKRUMKAMQREF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.185,"smiles":"CC(C)CC(NP(=O)(O)OCC(O)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016216710","spectrum_index":5000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alectinib","exact_mass":482.268,"inchikey":"KDGFLJKFZUIJMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.276,"smiles":"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1","spectrum_id":"CCMSLIB00016216711","spectrum_index":5001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IPI-549","exact_mass":528.202,"inchikey":"XUMALORDVCFWKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.21,"smiles":"CC(NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016216712","spectrum_index":5002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flunoxaprofen","exact_mass":285.08,"inchikey":"ARPYQKTVRGFPIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.088,"smiles":"CC(C(=O)O)c1cc2c(cc1)oc(-c1ccc(F)cc1)n2","spectrum_id":"CCMSLIB00016216713","spectrum_index":5003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLOBETASOL PROPIONATE","exact_mass":466.193,"inchikey":"CBGUOGMQLZIXBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.2,"smiles":"CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016216714","spectrum_index":5004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rolofylline","exact_mass":356.221,"inchikey":"PJBFVWGQFLYWCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.229,"smiles":"CCCn1c(=O)c2c(nc(C34CC5CC(CC3C5)C4)[nH]2)n(CCC)c1=O","spectrum_id":"CCMSLIB00016216715","spectrum_index":5005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.16,"inchikey":"DNXHEGUUPJUMQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.168,"smiles":"CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2=O","spectrum_id":"CCMSLIB00016216716","spectrum_index":5006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etanterol","exact_mass":316.179,"inchikey":"BMMHZTIQZODVHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.187,"smiles":"CC(Cc1ccc(O)cc1)NCC(O)c1cc(N)cc(CO)c1","spectrum_id":"CCMSLIB00016216717","spectrum_index":5007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doreptide","exact_mass":332.185,"inchikey":"ZALQKBPFOWAOHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.193,"smiles":"CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1","spectrum_id":"CCMSLIB00016216719","spectrum_index":5008},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doreptide","exact_mass":332.185,"inchikey":"ZALQKBPFOWAOHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.149,"smiles":"CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1","spectrum_id":"CCMSLIB00016216720","spectrum_index":5009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRA-026440","exact_mass":420.18,"inchikey":"OHUCIUMMEAYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.188,"smiles":"CN(C)CCOc1cc2c(cc1)[nH]c(C(=O)NCC#Cc1ccc(C(=O)NO)cc1)c2","spectrum_id":"CCMSLIB00016216721","spectrum_index":5010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mosapride","exact_mass":421.157,"inchikey":"YPELFRMCRYSPKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.165,"smiles":"CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1","spectrum_id":"CCMSLIB00016216722","spectrum_index":5011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0812","exact_mass":469.256,"inchikey":"MTMDXAIUENDNDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.263,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1","spectrum_id":"CCMSLIB00016216723","spectrum_index":5012},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarmazenil","exact_mass":319.073,"inchikey":"WSDBAFQWNWJTNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.063,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1","spectrum_id":"CCMSLIB00016216724","spectrum_index":5013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarmazenil","exact_mass":319.073,"inchikey":"WSDBAFQWNWJTNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.081,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1","spectrum_id":"CCMSLIB00016216725","spectrum_index":5014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.27,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.277,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016216726","spectrum_index":5015},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.27,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.259,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016216727","spectrum_index":5016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-817399","exact_mass":453.239,"inchikey":"GTDPZONCGOCXOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.247,"smiles":"CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1","spectrum_id":"CCMSLIB00016216728","spectrum_index":5017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rigosertib","exact_mass":451.131,"inchikey":"OWBFCJROIKNMGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.139,"smiles":"COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(NCC(=O)O)c(OC)cc2)c(OC)c1","spectrum_id":"CCMSLIB00016216730","spectrum_index":5018},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rigosertib","exact_mass":451.13,"inchikey":"OWBFCJROIKNMGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.12,"smiles":"COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(NCC(=O)O)c(OC)cc2)c(OC)c1","spectrum_id":"CCMSLIB00016216731","spectrum_index":5019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vatalanib","exact_mass":346.098,"inchikey":"YCOYDOIWSSHVCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.106,"smiles":"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016216732","spectrum_index":5020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160738","exact_mass":471.176,"inchikey":"NVKKRUMKAMQREF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.184,"smiles":"CC(C)CC(NP(=O)(O)OCC(O)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016216733","spectrum_index":5021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alectinib","exact_mass":482.269,"inchikey":"KDGFLJKFZUIJMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.277,"smiles":"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1","spectrum_id":"CCMSLIB00016216734","spectrum_index":5022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flunoxaprofen","exact_mass":285.08,"inchikey":"ARPYQKTVRGFPIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.088,"smiles":"CC(C(=O)O)c1cc2c(cc1)oc(-c1ccc(F)cc1)n2","spectrum_id":"CCMSLIB00016216735","spectrum_index":5023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IPI-549","exact_mass":528.202,"inchikey":"XUMALORDVCFWKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.21,"smiles":"CC(NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016216736","spectrum_index":5024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etanterol","exact_mass":316.179,"inchikey":"BMMHZTIQZODVHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.187,"smiles":"CC(Cc1ccc(O)cc1)NCC(O)c1cc(N)cc(CO)c1","spectrum_id":"CCMSLIB00016216737","spectrum_index":5025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metrizoic acid","exact_mass":627.784,"inchikey":"GGGDNPWHMNJRFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.792,"smiles":"CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I","spectrum_id":"CCMSLIB00016216738","spectrum_index":5026},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doreptide","exact_mass":332.185,"inchikey":"ZALQKBPFOWAOHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.175,"smiles":"CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1","spectrum_id":"CCMSLIB00016216739","spectrum_index":5027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doreptide","exact_mass":332.185,"inchikey":"ZALQKBPFOWAOHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.193,"smiles":"CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1","spectrum_id":"CCMSLIB00016216740","spectrum_index":5028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRA-026440","exact_mass":420.18,"inchikey":"OHUCIUMMEAYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.188,"smiles":"CN(C)CCOc1cc2c(cc1)[nH]c(C(=O)NCC#Cc1ccc(C(=O)NO)cc1)c2","spectrum_id":"CCMSLIB00016216741","spectrum_index":5029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mosapride","exact_mass":421.157,"inchikey":"YPELFRMCRYSPKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.165,"smiles":"CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1","spectrum_id":"CCMSLIB00016216742","spectrum_index":5030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0812","exact_mass":469.256,"inchikey":"MTMDXAIUENDNDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.264,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1","spectrum_id":"CCMSLIB00016216743","spectrum_index":5031},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarmazenil","exact_mass":319.073,"inchikey":"WSDBAFQWNWJTNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.062,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1","spectrum_id":"CCMSLIB00016216744","spectrum_index":5032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarmazenil","exact_mass":319.073,"inchikey":"WSDBAFQWNWJTNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.08,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1","spectrum_id":"CCMSLIB00016216745","spectrum_index":5033},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.269,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.259,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016216746","spectrum_index":5034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.269,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.277,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016216747","spectrum_index":5035},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-817399","exact_mass":453.24,"inchikey":"GTDPZONCGOCXOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.229,"smiles":"CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1","spectrum_id":"CCMSLIB00016216748","spectrum_index":5036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-817399","exact_mass":453.24,"inchikey":"GTDPZONCGOCXOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.247,"smiles":"CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1","spectrum_id":"CCMSLIB00016216749","spectrum_index":5037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"69222-20-4","exact_mass":398.137,"inchikey":"ZGLXUQQMLLIKAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.144,"smiles":"COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC","spectrum_id":"CCMSLIB00016216750","spectrum_index":5038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLOBETASOL PROPIONATE","exact_mass":466.192,"inchikey":"CBGUOGMQLZIXBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.2,"smiles":"CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016216751","spectrum_index":5039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rolofylline","exact_mass":356.221,"inchikey":"PJBFVWGQFLYWCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.229,"smiles":"CCCn1c(=O)c2c(nc(C34CC5CC(CC3C5)C4)[nH]2)n(CCC)c1=O","spectrum_id":"CCMSLIB00016216752","spectrum_index":5040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alectinib","exact_mass":482.268,"inchikey":"KDGFLJKFZUIJMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.276,"smiles":"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1","spectrum_id":"CCMSLIB00016216753","spectrum_index":5041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2=O","spectrum_id":"CCMSLIB00016216754","spectrum_index":5042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IPI-549","exact_mass":528.202,"inchikey":"XUMALORDVCFWKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.21,"smiles":"CC(NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016216755","spectrum_index":5043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flunoxaprofen","exact_mass":285.08,"inchikey":"ARPYQKTVRGFPIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.088,"smiles":"CC(C(=O)O)c1cc2c(cc1)oc(-c1ccc(F)cc1)n2","spectrum_id":"CCMSLIB00016216756","spectrum_index":5044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etanterol","exact_mass":316.179,"inchikey":"BMMHZTIQZODVHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.187,"smiles":"CC(Cc1ccc(O)cc1)NCC(O)c1cc(N)cc(CO)c1","spectrum_id":"CCMSLIB00016216757","spectrum_index":5045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metrizoic acid","exact_mass":627.785,"inchikey":"GGGDNPWHMNJRFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.792,"smiles":"CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I","spectrum_id":"CCMSLIB00016216758","spectrum_index":5046},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doreptide","exact_mass":332.185,"inchikey":"ZALQKBPFOWAOHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.174,"smiles":"CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1","spectrum_id":"CCMSLIB00016216759","spectrum_index":5047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doreptide","exact_mass":332.185,"inchikey":"ZALQKBPFOWAOHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.192,"smiles":"CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1","spectrum_id":"CCMSLIB00016216760","spectrum_index":5048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vatalanib","exact_mass":346.099,"inchikey":"YCOYDOIWSSHVCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.107,"smiles":"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016216762","spectrum_index":5049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRA-026440","exact_mass":420.18,"inchikey":"OHUCIUMMEAYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.188,"smiles":"CN(C)CCOc1cc2c(cc1)[nH]c(C(=O)NCC#Cc1ccc(C(=O)NO)cc1)c2","spectrum_id":"CCMSLIB00016216763","spectrum_index":5050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160738","exact_mass":471.176,"inchikey":"NVKKRUMKAMQREF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.184,"smiles":"CC(C)CC(NP(=O)(O)OCC(O)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016216764","spectrum_index":5051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mosapride","exact_mass":421.157,"inchikey":"YPELFRMCRYSPKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.165,"smiles":"CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1","spectrum_id":"CCMSLIB00016216765","spectrum_index":5052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0812","exact_mass":469.256,"inchikey":"MTMDXAIUENDNDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.264,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1","spectrum_id":"CCMSLIB00016216766","spectrum_index":5053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarmazenil","exact_mass":319.072,"inchikey":"WSDBAFQWNWJTNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.08,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1","spectrum_id":"CCMSLIB00016216767","spectrum_index":5054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.269,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.277,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016216768","spectrum_index":5055},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capromorelin","exact_mass":505.269,"inchikey":"KVLLHLWBPNCVNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.259,"smiles":"CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O","spectrum_id":"CCMSLIB00016216769","spectrum_index":5056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-817399","exact_mass":453.239,"inchikey":"GTDPZONCGOCXOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.247,"smiles":"CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1","spectrum_id":"CCMSLIB00016216770","spectrum_index":5057},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-817399","exact_mass":453.239,"inchikey":"GTDPZONCGOCXOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.229,"smiles":"CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1","spectrum_id":"CCMSLIB00016216771","spectrum_index":5058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"69222-20-4","exact_mass":398.136,"inchikey":"ZGLXUQQMLLIKAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.144,"smiles":"COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC","spectrum_id":"CCMSLIB00016216772","spectrum_index":5059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLOBETASOL PROPIONATE","exact_mass":466.192,"inchikey":"CBGUOGMQLZIXBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.2,"smiles":"CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016216774","spectrum_index":5060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rolofylline","exact_mass":356.221,"inchikey":"PJBFVWGQFLYWCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.229,"smiles":"CCCn1c(=O)c2c(nc(C34CC5CC(CC3C5)C4)[nH]2)n(CCC)c1=O","spectrum_id":"CCMSLIB00016216775","spectrum_index":5061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ziprasidone","exact_mass":412.113,"inchikey":"MVWVFYHBGMAFLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.121,"smiles":"O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1","spectrum_id":"CCMSLIB00016216776","spectrum_index":5062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYCLIZINE","exact_mass":266.178,"inchikey":"UVKZSORBKUEBAZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.186,"smiles":"CN1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016216777","spectrum_index":5063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"153607-44-4","exact_mass":350.199,"inchikey":"DHYRQVXQZAGWKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.207,"smiles":"c1ccc2c(c1)CC2CCN1CCN(c2c3OCCOc3ccc2)CC1","spectrum_id":"CCMSLIB00016216778","spectrum_index":5064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2608204","exact_mass":559.2,"inchikey":"QIIVJLHCZUTGSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.208,"smiles":"O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1","spectrum_id":"CCMSLIB00016216779","spectrum_index":5065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDACi-01","exact_mass":330.1,"inchikey":"ZBYQBWHQMGPCBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.108,"smiles":"O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccccc23)cc1","spectrum_id":"CCMSLIB00016216780","spectrum_index":5066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"374750-30-8","exact_mass":297.107,"inchikey":"NVKAMPJSWMHVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.115,"smiles":"CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016216781","spectrum_index":5067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"emedastine","exact_mass":302.211,"inchikey":"KBUZBQVCBVDWKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.218,"smiles":"CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016216782","spectrum_index":5068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1792180-81-4","exact_mass":285.159,"inchikey":"CBRJPFGIXUFMTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.167,"smiles":"C=CC(=O)N1CC(Nc2c3cc[nH]c3ncn2)CCC1C","spectrum_id":"CCMSLIB00016216783","spectrum_index":5069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denibulin","exact_mass":385.121,"inchikey":"GAOHLWCIAJNSEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.129,"smiles":"COC(=O)Nc1nc2c(cc(Sc3ccc(NC(=O)C(C)N)cc3)cc2)[nH]1","spectrum_id":"CCMSLIB00016216784","spectrum_index":5070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"moxifloxacin","exact_mass":401.175,"inchikey":"FABPRXSRWADJSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.183,"smiles":"COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016216785","spectrum_index":5071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA21A092","exact_mass":439.157,"inchikey":"AXHVMTZWSKDPRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.165,"smiles":"Cc1nn(C)c(NC(=O)Cn2c(C(C)C)nc3ccccc32)c1-c1c(F)cc(Cl)cc1","spectrum_id":"CCMSLIB00016216786","spectrum_index":5072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.163,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.17,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016216787","spectrum_index":5073},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.232,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216788","spectrum_index":5074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.25,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216789","spectrum_index":5075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18288911","exact_mass":556.191,"inchikey":"AYOUDDAETNMCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.199,"smiles":"CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016216790","spectrum_index":5076},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18288911","exact_mass":556.191,"inchikey":"AYOUDDAETNMCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.181,"smiles":"CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016216791","spectrum_index":5077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VBY-825","exact_mass":535.177,"inchikey":"PPUXXDKQNAHHON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.185,"smiles":"CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1","spectrum_id":"CCMSLIB00016216792","spectrum_index":5078},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VBY-825","exact_mass":535.177,"inchikey":"PPUXXDKQNAHHON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.167,"smiles":"CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1","spectrum_id":"CCMSLIB00016216793","spectrum_index":5079},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"artemisone","exact_mass":401.188,"inchikey":"FDMUNKXWYMSZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.177,"smiles":"CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016216794","spectrum_index":5080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"artemisone","exact_mass":401.188,"inchikey":"FDMUNKXWYMSZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.195,"smiles":"CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016216795","spectrum_index":5081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ravuconazole","exact_mass":437.113,"inchikey":"OPAHEYNNJWPQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.121,"smiles":"CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016216796","spectrum_index":5082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RPR-106541","exact_mass":456.215,"inchikey":"QGBIFMJAQARMNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.222,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(SC)O1","spectrum_id":"CCMSLIB00016216797","spectrum_index":5083},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RPR-106541","exact_mass":456.215,"inchikey":"QGBIFMJAQARMNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.204,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(SC)O1","spectrum_id":"CCMSLIB00016216798","spectrum_index":5084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1792180-81-4","exact_mass":285.16,"inchikey":"CBRJPFGIXUFMTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.167,"smiles":"C=CC(=O)N1CC(Nc2c3cc[nH]c3ncn2)CCC1C","spectrum_id":"CCMSLIB00016216799","spectrum_index":5085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denibulin","exact_mass":385.121,"inchikey":"GAOHLWCIAJNSEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.129,"smiles":"COC(=O)Nc1nc2c(cc(Sc3ccc(NC(=O)C(C)N)cc3)cc2)[nH]1","spectrum_id":"CCMSLIB00016216800","spectrum_index":5086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ziprasidone","exact_mass":412.112,"inchikey":"MVWVFYHBGMAFLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.12,"smiles":"O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1","spectrum_id":"CCMSLIB00016216801","spectrum_index":5087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYCLIZINE","exact_mass":266.178,"inchikey":"UVKZSORBKUEBAZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.186,"smiles":"CN1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016216802","spectrum_index":5088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"153607-44-4","exact_mass":350.199,"inchikey":"DHYRQVXQZAGWKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.207,"smiles":"c1ccc2c(c1)CC2CCN1CCN(c2c3OCCOc3ccc2)CC1","spectrum_id":"CCMSLIB00016216803","spectrum_index":5089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"106891-93-4","exact_mass":312.092,"inchikey":"ISJRMOARTUIEPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.099,"smiles":"O=C(O)c1cn(C2CC2)c2cc(-n3cccc3)c(F)cc2c1=O","spectrum_id":"CCMSLIB00016216804","spectrum_index":5090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2608204","exact_mass":559.201,"inchikey":"QIIVJLHCZUTGSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.209,"smiles":"O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1","spectrum_id":"CCMSLIB00016216805","spectrum_index":5091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDACi-01","exact_mass":330.1,"inchikey":"ZBYQBWHQMGPCBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.108,"smiles":"O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccccc23)cc1","spectrum_id":"CCMSLIB00016216806","spectrum_index":5092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ravuconazole","exact_mass":437.113,"inchikey":"OPAHEYNNJWPQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.121,"smiles":"CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016216807","spectrum_index":5093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"374750-30-8","exact_mass":297.108,"inchikey":"NVKAMPJSWMHVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.116,"smiles":"CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016216808","spectrum_index":5094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"emedastine","exact_mass":302.211,"inchikey":"KBUZBQVCBVDWKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.219,"smiles":"CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016216809","spectrum_index":5095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"moxifloxacin","exact_mass":401.175,"inchikey":"FABPRXSRWADJSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.183,"smiles":"COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016216810","spectrum_index":5096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA21A092","exact_mass":439.158,"inchikey":"AXHVMTZWSKDPRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.166,"smiles":"Cc1nn(C)c(NC(=O)Cn2c(C(C)C)nc3ccccc32)c1-c1c(F)cc(Cl)cc1","spectrum_id":"CCMSLIB00016216811","spectrum_index":5097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.17,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016216813","spectrum_index":5098},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.243,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.233,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216814","spectrum_index":5099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.243,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.251,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216815","spectrum_index":5100},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18288911","exact_mass":556.191,"inchikey":"AYOUDDAETNMCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.181,"smiles":"CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016216816","spectrum_index":5101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18288911","exact_mass":556.191,"inchikey":"AYOUDDAETNMCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.199,"smiles":"CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016216817","spectrum_index":5102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VBY-825","exact_mass":535.177,"inchikey":"PPUXXDKQNAHHON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.185,"smiles":"CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1","spectrum_id":"CCMSLIB00016216818","spectrum_index":5103},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VBY-825","exact_mass":535.177,"inchikey":"PPUXXDKQNAHHON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.167,"smiles":"CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1","spectrum_id":"CCMSLIB00016216819","spectrum_index":5104},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"artemisone","exact_mass":401.187,"inchikey":"FDMUNKXWYMSZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.177,"smiles":"CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016216820","spectrum_index":5105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"artemisone","exact_mass":401.187,"inchikey":"FDMUNKXWYMSZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.195,"smiles":"CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016216821","spectrum_index":5106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RPR-106541","exact_mass":456.215,"inchikey":"QGBIFMJAQARMNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.223,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(SC)O1","spectrum_id":"CCMSLIB00016216822","spectrum_index":5107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"374750-30-8","exact_mass":297.107,"inchikey":"NVKAMPJSWMHVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.115,"smiles":"CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016216823","spectrum_index":5108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1792180-81-4","exact_mass":285.159,"inchikey":"CBRJPFGIXUFMTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.167,"smiles":"C=CC(=O)N1CC(Nc2c3cc[nH]c3ncn2)CCC1C","spectrum_id":"CCMSLIB00016216824","spectrum_index":5109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denibulin","exact_mass":385.121,"inchikey":"GAOHLWCIAJNSEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.129,"smiles":"COC(=O)Nc1nc2c(cc(Sc3ccc(NC(=O)C(C)N)cc3)cc2)[nH]1","spectrum_id":"CCMSLIB00016216825","spectrum_index":5110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ziprasidone","exact_mass":412.112,"inchikey":"MVWVFYHBGMAFLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.12,"smiles":"O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1","spectrum_id":"CCMSLIB00016216826","spectrum_index":5111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"153607-44-4","exact_mass":350.199,"inchikey":"DHYRQVXQZAGWKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.207,"smiles":"c1ccc2c(c1)CC2CCN1CCN(c2c3OCCOc3ccc2)CC1","spectrum_id":"CCMSLIB00016216827","spectrum_index":5112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"106891-93-4","exact_mass":312.091,"inchikey":"ISJRMOARTUIEPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.099,"smiles":"O=C(O)c1cn(C2CC2)c2cc(-n3cccc3)c(F)cc2c1=O","spectrum_id":"CCMSLIB00016216828","spectrum_index":5113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2608204","exact_mass":559.198,"inchikey":"QIIVJLHCZUTGSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.206,"smiles":"O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1","spectrum_id":"CCMSLIB00016216829","spectrum_index":5114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ravuconazole","exact_mass":437.112,"inchikey":"OPAHEYNNJWPQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.12,"smiles":"CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016216830","spectrum_index":5115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"emedastine","exact_mass":302.211,"inchikey":"KBUZBQVCBVDWKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.219,"smiles":"CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016216831","spectrum_index":5116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYCLIZINE","exact_mass":266.178,"inchikey":"UVKZSORBKUEBAZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.186,"smiles":"CN1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016216832","spectrum_index":5117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA21A092","exact_mass":439.158,"inchikey":"AXHVMTZWSKDPRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.165,"smiles":"Cc1nn(C)c(NC(=O)Cn2c(C(C)C)nc3ccccc32)c1-c1c(F)cc(Cl)cc1","spectrum_id":"CCMSLIB00016216833","spectrum_index":5118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"proglumide","exact_mass":334.189,"inchikey":"DGMKFQYCZXERLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.197,"smiles":"CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016216834","spectrum_index":5119},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"proglumide","exact_mass":334.189,"inchikey":"DGMKFQYCZXERLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.179,"smiles":"CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016216835","spectrum_index":5120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.163,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.17,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016216836","spectrum_index":5121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.24,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.248,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216838","spectrum_index":5122},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160310","exact_mass":553.24,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.23,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016216839","spectrum_index":5123},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18288911","exact_mass":556.189,"inchikey":"AYOUDDAETNMCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.178,"smiles":"CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016216840","spectrum_index":5124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18288911","exact_mass":556.189,"inchikey":"AYOUDDAETNMCBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.196,"smiles":"CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016216841","spectrum_index":5125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDACi-01","exact_mass":330.101,"inchikey":"ZBYQBWHQMGPCBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.109,"smiles":"O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccccc23)cc1","spectrum_id":"CCMSLIB00016216842","spectrum_index":5126},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VBY-825","exact_mass":535.174,"inchikey":"PPUXXDKQNAHHON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.164,"smiles":"CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1","spectrum_id":"CCMSLIB00016216843","spectrum_index":5127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VBY-825","exact_mass":535.174,"inchikey":"PPUXXDKQNAHHON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.182,"smiles":"CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1","spectrum_id":"CCMSLIB00016216844","spectrum_index":5128},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"artemisone","exact_mass":401.187,"inchikey":"FDMUNKXWYMSZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.176,"smiles":"CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016216845","spectrum_index":5129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"artemisone","exact_mass":401.187,"inchikey":"FDMUNKXWYMSZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.195,"smiles":"CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016216846","spectrum_index":5130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RPR-106541","exact_mass":456.214,"inchikey":"QGBIFMJAQARMNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.222,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(SC)O1","spectrum_id":"CCMSLIB00016216847","spectrum_index":5131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aplindore","exact_mass":310.132,"inchikey":"DYJIKHYBKVODAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.139,"smiles":"O=C1Cc2c(ccc3c2OC(CNCc2ccccc2)CO3)N1","spectrum_id":"CCMSLIB00016216848","spectrum_index":5132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylhydrocupreine","exact_mass":340.215,"inchikey":"SUWZHLCNFQWNPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.223,"smiles":"CCOc1cc2c(C(O)C3CC4CCN3CC4CC)ccnc2cc1","spectrum_id":"CCMSLIB00016216849","spectrum_index":5133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AX-024","exact_mass":339.164,"inchikey":"VMMKGVRPILDZML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.172,"smiles":"COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216850","spectrum_index":5134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trifluperidol","exact_mass":409.166,"inchikey":"GPMXUUPHFNMNDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.174,"smiles":"O=C(CCCN1CCC(O)(c2cc(C(F)(F)F)ccc2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216851","spectrum_index":5135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pimozide","exact_mass":461.228,"inchikey":"YVUQSNJEYSNKRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.236,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016216852","spectrum_index":5136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-070 free base","exact_mass":385.24,"inchikey":"SETMAZMOXYOEJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.248,"smiles":"CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1","spectrum_id":"CCMSLIB00016216853","spectrum_index":5137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2322888","exact_mass":404.103,"inchikey":"HTYBEXPZARGDNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.111,"smiles":"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016216854","spectrum_index":5138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"293754-55-9","exact_mass":481.04,"inchikey":"SGIWFELWJPNFDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.048,"smiles":"O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016216855","spectrum_index":5139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALGESTONE ACETONIDE","exact_mass":386.246,"inchikey":"LSWBQIAZNGURQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.254,"smiles":"CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016216856","spectrum_index":5140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ITAZIGREL","exact_mass":365.07,"inchikey":"CIPBQTCSXVEDSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.077,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016216857","spectrum_index":5141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MURABUTIDE","exact_mass":548.27,"inchikey":"ZDSXRJABOCTJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.277,"smiles":"CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O","spectrum_id":"CCMSLIB00016216858","spectrum_index":5142},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MURABUTIDE","exact_mass":548.27,"inchikey":"ZDSXRJABOCTJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.259,"smiles":"CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O","spectrum_id":"CCMSLIB00016216859","spectrum_index":5143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darenzepine","exact_mass":347.164,"inchikey":"VBQROPPRMFZXNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.172,"smiles":"CN1CCN(C(=O)C=C2c3ccccc3NC(=O)c3ccccc23)CC1","spectrum_id":"CCMSLIB00016216860","spectrum_index":5144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinacrine","exact_mass":399.208,"inchikey":"GPKJTRJOBQGKQK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.216,"smiles":"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","spectrum_id":"CCMSLIB00016216861","spectrum_index":5145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flufylline","exact_mass":413.186,"inchikey":"PMEYQPKJAPXGPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.194,"smiles":"Cn1c(=O)c2c(ncn2CCN2CCC(C(=O)c3ccc(F)cc3)CC2)n(C)c1=O","spectrum_id":"CCMSLIB00016216863","spectrum_index":5146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD7114","exact_mass":418.211,"inchikey":"RVMBDLSFFNKKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.219,"smiles":"COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1","spectrum_id":"CCMSLIB00016216864","spectrum_index":5147},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD7114","exact_mass":418.211,"inchikey":"RVMBDLSFFNKKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.2,"smiles":"COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1","spectrum_id":"CCMSLIB00016216865","spectrum_index":5148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carbocromen","exact_mass":361.189,"inchikey":"KLOIYEQEVSIOOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.197,"smiles":"CCOC(=O)COc1cc2c(cc1)c(C)c(CCN(CC)CC)c(=O)o2","spectrum_id":"CCMSLIB00016216866","spectrum_index":5149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Briciclib","exact_mass":474.075,"inchikey":"LXENKEWVEVKKGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.083,"smiles":"COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1","spectrum_id":"CCMSLIB00016216867","spectrum_index":5150},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide","exact_mass":583.28,"inchikey":"LUZRJRNZXALNLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.27,"smiles":"CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016216868","spectrum_index":5151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide","exact_mass":583.28,"inchikey":"LUZRJRNZXALNLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.288,"smiles":"CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016216869","spectrum_index":5152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.128,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.136,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016216870","spectrum_index":5153},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.128,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.118,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016216871","spectrum_index":5154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNISOLONE HEMISUCCINATE","exact_mass":460.209,"inchikey":"APGDTXUMTIZLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.217,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016216872","spectrum_index":5155},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNISOLONE HEMISUCCINATE","exact_mass":460.209,"inchikey":"APGDTXUMTIZLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.196,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016216874","spectrum_index":5156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFLAZACORT","exact_mass":441.215,"inchikey":"FBHSPRKOSMHSIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.223,"smiles":"CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016216876","spectrum_index":5157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difpas-pyrazole","exact_mass":362.09,"inchikey":"JJAPPCJXQFKMJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.098,"smiles":"COc1ccc(-n2nc(C(F)F)cc2-c2ccc([S+](C)[O-])cc2)cc1","spectrum_id":"CCMSLIB00016216877","spectrum_index":5158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fingolimod","exact_mass":307.251,"inchikey":"KKGQTZUTZRNORY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.259,"smiles":"CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1","spectrum_id":"CCMSLIB00016216878","spectrum_index":5159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.268,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.276,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016216879","spectrum_index":5160},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.268,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.258,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016216880","spectrum_index":5161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide","exact_mass":583.284,"inchikey":"LUZRJRNZXALNLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.292,"smiles":"CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016216881","spectrum_index":5162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"293754-55-9","exact_mass":481.049,"inchikey":"SGIWFELWJPNFDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.057,"smiles":"O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016216882","spectrum_index":5163},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MURABUTIDE","exact_mass":548.276,"inchikey":"ZDSXRJABOCTJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.273,"smiles":"CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O","spectrum_id":"CCMSLIB00016216883","spectrum_index":5164},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MURABUTIDE","exact_mass":548.276,"inchikey":"ZDSXRJABOCTJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.266,"smiles":"CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O","spectrum_id":"CCMSLIB00016216884","spectrum_index":5165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MURABUTIDE","exact_mass":548.276,"inchikey":"ZDSXRJABOCTJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.284,"smiles":"CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O","spectrum_id":"CCMSLIB00016216885","spectrum_index":5166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.135,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.143,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016216887","spectrum_index":5167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.275,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.283,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016216888","spectrum_index":5168},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.275,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.265,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016216889","spectrum_index":5169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0349","exact_mass":452.248,"inchikey":"RGJOJUGRHPQXGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.256,"smiles":"CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOCC3C)n2)cc1","spectrum_id":"CCMSLIB00016216890","spectrum_index":5170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aplindore","exact_mass":310.132,"inchikey":"DYJIKHYBKVODAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.14,"smiles":"O=C1Cc2c(ccc3c2OC(CNCc2ccccc2)CO3)N1","spectrum_id":"CCMSLIB00016216891","spectrum_index":5171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide","exact_mass":583.28,"inchikey":"LUZRJRNZXALNLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.287,"smiles":"CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016216892","spectrum_index":5172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trifluperidol","exact_mass":409.167,"inchikey":"GPMXUUPHFNMNDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.175,"smiles":"O=C(CCCN1CCC(O)(c2cc(C(F)(F)F)ccc2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216893","spectrum_index":5173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pimozide","exact_mass":461.228,"inchikey":"YVUQSNJEYSNKRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.236,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016216894","spectrum_index":5174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fingolimod","exact_mass":307.251,"inchikey":"KKGQTZUTZRNORY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.259,"smiles":"CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1","spectrum_id":"CCMSLIB00016216895","spectrum_index":5175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2322888","exact_mass":404.103,"inchikey":"HTYBEXPZARGDNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.111,"smiles":"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016216896","spectrum_index":5176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"293754-55-9","exact_mass":481.039,"inchikey":"SGIWFELWJPNFDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.047,"smiles":"O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016216897","spectrum_index":5177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ITAZIGREL","exact_mass":365.07,"inchikey":"CIPBQTCSXVEDSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.077,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016216898","spectrum_index":5178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MURABUTIDE","exact_mass":548.269,"inchikey":"ZDSXRJABOCTJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.277,"smiles":"CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O","spectrum_id":"CCMSLIB00016216899","spectrum_index":5179},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MURABUTIDE","exact_mass":548.269,"inchikey":"ZDSXRJABOCTJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.259,"smiles":"CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O","spectrum_id":"CCMSLIB00016216900","spectrum_index":5180},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MURABUTIDE","exact_mass":548.269,"inchikey":"ZDSXRJABOCTJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.266,"smiles":"CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O","spectrum_id":"CCMSLIB00016216901","spectrum_index":5181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darenzepine","exact_mass":347.164,"inchikey":"VBQROPPRMFZXNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.172,"smiles":"CN1CCN(C(=O)C=C2c3ccccc3NC(=O)c3ccccc23)CC1","spectrum_id":"CCMSLIB00016216902","spectrum_index":5182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinacrine","exact_mass":399.208,"inchikey":"GPKJTRJOBQGKQK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.216,"smiles":"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","spectrum_id":"CCMSLIB00016216903","spectrum_index":5183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylhydrocupreine","exact_mass":340.216,"inchikey":"SUWZHLCNFQWNPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.223,"smiles":"CCOc1cc2c(C(O)C3CC4CCN3CC4CC)ccnc2cc1","spectrum_id":"CCMSLIB00016216904","spectrum_index":5184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flufylline","exact_mass":413.187,"inchikey":"PMEYQPKJAPXGPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.194,"smiles":"Cn1c(=O)c2c(ncn2CCN2CCC(C(=O)c3ccc(F)cc3)CC2)n(C)c1=O","spectrum_id":"CCMSLIB00016216905","spectrum_index":5185},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD7114","exact_mass":418.211,"inchikey":"RVMBDLSFFNKKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.2,"smiles":"COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1","spectrum_id":"CCMSLIB00016216906","spectrum_index":5186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD7114","exact_mass":418.211,"inchikey":"RVMBDLSFFNKKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.219,"smiles":"COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1","spectrum_id":"CCMSLIB00016216907","spectrum_index":5187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.128,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.136,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016216908","spectrum_index":5188},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.128,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.118,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016216909","spectrum_index":5189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AX-024","exact_mass":339.164,"inchikey":"VMMKGVRPILDZML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.171,"smiles":"COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1","spectrum_id":"CCMSLIB00016216910","spectrum_index":5190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNISOLONE HEMISUCCINATE","exact_mass":460.21,"inchikey":"APGDTXUMTIZLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.217,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016216911","spectrum_index":5191},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PREDNISOLONE HEMISUCCINATE","exact_mass":460.21,"inchikey":"APGDTXUMTIZLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.199,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016216912","spectrum_index":5192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFLAZACORT","exact_mass":441.216,"inchikey":"FBHSPRKOSMHSIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.223,"smiles":"CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016216913","spectrum_index":5193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-070 free base","exact_mass":385.241,"inchikey":"SETMAZMOXYOEJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.248,"smiles":"CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1","spectrum_id":"CCMSLIB00016216914","spectrum_index":5194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALGESTONE ACETONIDE","exact_mass":386.246,"inchikey":"LSWBQIAZNGURQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.253,"smiles":"CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016216915","spectrum_index":5195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.268,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.276,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016216916","spectrum_index":5196},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.268,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.258,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016216917","spectrum_index":5197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZATADINE","exact_mass":290.178,"inchikey":"SEBMTIQKRHYNIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.186,"smiles":"CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016216918","spectrum_index":5198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ouabain","exact_mass":584.284,"inchikey":"LPMXVESGRSUGHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.292,"smiles":"CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016216919","spectrum_index":5199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL330996","exact_mass":369.188,"inchikey":"WMTNMICVHUBQRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.196,"smiles":"CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNC)cc1","spectrum_id":"CCMSLIB00016216920","spectrum_index":5200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JNJ-39220675","exact_mass":369.185,"inchikey":"IQOWHZHNGJXGHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.193,"smiles":"O=C(c1cnc(Oc2ccc(F)cc2)cc1)N1CCCN(C2CCC2)CC1","spectrum_id":"CCMSLIB00016216921","spectrum_index":5201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GT 2016","exact_mass":317.247,"inchikey":"YTCGNPGLMAECND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.254,"smiles":"O=C(CCCCC1CCCCC1)N1CCC(c2cnc[nH]2)CC1","spectrum_id":"CCMSLIB00016216922","spectrum_index":5202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"phenylbutazone","exact_mass":308.152,"inchikey":"VYMDGNCVAMGZFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.16,"smiles":"CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016216923","spectrum_index":5203},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lafutidine","exact_mass":431.188,"inchikey":"KMZQAVXSMUKBPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.177,"smiles":"O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1","spectrum_id":"CCMSLIB00016216924","spectrum_index":5204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lafutidine","exact_mass":431.188,"inchikey":"KMZQAVXSMUKBPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.195,"smiles":"O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1","spectrum_id":"CCMSLIB00016216925","spectrum_index":5205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3W50I0PROQ","exact_mass":382.137,"inchikey":"RYPCUAJXKPWTPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.144,"smiles":"CCC(=O)NCC1CN(c2ccc(C3CC[S+]([O-])CC3)c(F)c2)C(=O)O1","spectrum_id":"CCMSLIB00016216927","spectrum_index":5206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQW4X08BXE","exact_mass":393.206,"inchikey":"QSTYMRMEJNQSJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.214,"smiles":"COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2","spectrum_id":"CCMSLIB00016216928","spectrum_index":5207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADEFOVIR DIPIVOXIL","exact_mass":501.198,"inchikey":"WOZSCQDILHKSGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.206,"smiles":"CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016216930","spectrum_index":5208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"meprednisone","exact_mass":372.194,"inchikey":"PIDANAQULIKBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.202,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016216931","spectrum_index":5209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doxaminol","exact_mass":403.215,"inchikey":"SZQLTQPHXXXMNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.223,"smiles":"CN(CCC1c2ccccc2COc2ccccc21)CC(O)COc1ccccc1","spectrum_id":"CCMSLIB00016216932","spectrum_index":5210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"205881-86-3","exact_mass":389.154,"inchikey":"QQWHWWDIFGNCLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.162,"smiles":"Cn1c2c(cc(F)cc2)c2c1c(=O)n(-c1ccccc1)cc2C(=O)N1CCCC1","spectrum_id":"CCMSLIB00016216934","spectrum_index":5211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amfonelic acid","exact_mass":308.116,"inchikey":"WHHHJDGNBVQNAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.124,"smiles":"CCn1cc(C(=O)O)c(=O)c2c1nc(Cc1ccccc1)cc2","spectrum_id":"CCMSLIB00016216935","spectrum_index":5212},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amfonelic acid","exact_mass":308.116,"inchikey":"WHHHJDGNBVQNAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.106,"smiles":"CCn1cc(C(=O)O)c(=O)c2c1nc(Cc1ccccc1)cc2","spectrum_id":"CCMSLIB00016216936","spectrum_index":5213},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amtolmetin guacil","exact_mass":420.169,"inchikey":"CWJNMKKMGIAGDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.159,"smiles":"COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C","spectrum_id":"CCMSLIB00016216937","spectrum_index":5214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amtolmetin guacil","exact_mass":420.168,"inchikey":"CWJNMKKMGIAGDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.176,"smiles":"COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C","spectrum_id":"CCMSLIB00016216938","spectrum_index":5215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"enoxolone","exact_mass":470.34,"inchikey":"MPDGHEJMBKOTSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.348,"smiles":"CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016216939","spectrum_index":5216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ouabain","exact_mass":584.283,"inchikey":"LPMXVESGRSUGHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.291,"smiles":"CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016216940","spectrum_index":5217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADEFOVIR DIPIVOXIL","exact_mass":501.205,"inchikey":"WOZSCQDILHKSGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.213,"smiles":"CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016216941","spectrum_index":5218},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amtolmetin guacil","exact_mass":420.177,"inchikey":"CWJNMKKMGIAGDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.167,"smiles":"COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C","spectrum_id":"CCMSLIB00016216942","spectrum_index":5219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"enoxolone","exact_mass":470.348,"inchikey":"MPDGHEJMBKOTSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.355,"smiles":"CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016216943","spectrum_index":5220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ouabain","exact_mass":584.281,"inchikey":"LPMXVESGRSUGHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.289,"smiles":"CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016216944","spectrum_index":5221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQW4X08BXE","exact_mass":393.206,"inchikey":"QSTYMRMEJNQSJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.214,"smiles":"COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2","spectrum_id":"CCMSLIB00016216945","spectrum_index":5222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doxaminol","exact_mass":403.216,"inchikey":"SZQLTQPHXXXMNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.224,"smiles":"CN(CCC1c2ccccc2COc2ccccc21)CC(O)COc1ccccc1","spectrum_id":"CCMSLIB00016216946","spectrum_index":5223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"phenylbutazone","exact_mass":308.153,"inchikey":"VYMDGNCVAMGZFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.161,"smiles":"CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016216947","spectrum_index":5224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZATADINE","exact_mass":290.178,"inchikey":"SEBMTIQKRHYNIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.186,"smiles":"CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016216948","spectrum_index":5225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL330996","exact_mass":369.188,"inchikey":"WMTNMICVHUBQRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.196,"smiles":"CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNC)cc1","spectrum_id":"CCMSLIB00016216949","spectrum_index":5226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lafutidine","exact_mass":431.188,"inchikey":"KMZQAVXSMUKBPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.196,"smiles":"O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1","spectrum_id":"CCMSLIB00016216950","spectrum_index":5227},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lafutidine","exact_mass":431.188,"inchikey":"KMZQAVXSMUKBPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.178,"smiles":"O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1","spectrum_id":"CCMSLIB00016216951","spectrum_index":5228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3W50I0PROQ","exact_mass":382.136,"inchikey":"RYPCUAJXKPWTPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.144,"smiles":"CCC(=O)NCC1CN(c2ccc(C3CC[S+]([O-])CC3)c(F)c2)C(=O)O1","spectrum_id":"CCMSLIB00016216952","spectrum_index":5229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADEFOVIR DIPIVOXIL","exact_mass":501.2,"inchikey":"WOZSCQDILHKSGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.207,"smiles":"CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016216953","spectrum_index":5230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"meprednisone","exact_mass":372.194,"inchikey":"PIDANAQULIKBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.202,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016216954","spectrum_index":5231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"205881-86-3","exact_mass":389.154,"inchikey":"QQWHWWDIFGNCLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.162,"smiles":"Cn1c2c(cc(F)cc2)c2c1c(=O)n(-c1ccccc1)cc2C(=O)N1CCCC1","spectrum_id":"CCMSLIB00016216955","spectrum_index":5232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amfonelic acid","exact_mass":308.116,"inchikey":"WHHHJDGNBVQNAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.124,"smiles":"CCn1cc(C(=O)O)c(=O)c2c1nc(Cc1ccccc1)cc2","spectrum_id":"CCMSLIB00016216956","spectrum_index":5233},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amtolmetin guacil","exact_mass":420.169,"inchikey":"CWJNMKKMGIAGDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.159,"smiles":"COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C","spectrum_id":"CCMSLIB00016216957","spectrum_index":5234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amtolmetin guacil","exact_mass":420.169,"inchikey":"CWJNMKKMGIAGDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.177,"smiles":"COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C","spectrum_id":"CCMSLIB00016216958","spectrum_index":5235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"enoxolone","exact_mass":470.34,"inchikey":"MPDGHEJMBKOTSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.348,"smiles":"CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016216959","spectrum_index":5236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL12325","exact_mass":380.16,"inchikey":"SINZZLKFRXIFDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.168,"smiles":"COC(=O)Nc1nc2c(cc(C(=O)N3CCN(c4ccccn4)CC3)cc2)[nH]1","spectrum_id":"CCMSLIB00016216960","spectrum_index":5237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Cyclobutylmethyl-14-hydroxydihydronormorphine","exact_mass":357.194,"inchikey":"NETZHAKZCGBWSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.201,"smiles":"Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1","spectrum_id":"CCMSLIB00016216961","spectrum_index":5238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ramipril","exact_mass":416.231,"inchikey":"HDACQVRGBOVJII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.239,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21","spectrum_id":"CCMSLIB00016216962","spectrum_index":5239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verinurad","exact_mass":348.093,"inchikey":"YYBOLPLTQDKXPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.101,"smiles":"CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O","spectrum_id":"CCMSLIB00016216963","spectrum_index":5240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPHENAZINE","exact_mass":437.175,"inchikey":"PLDUPXSUYLZYBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.183,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016216964","spectrum_index":5241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Captodiame","exact_mass":359.174,"inchikey":"IZLPZXSZLLELBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.182,"smiles":"CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016216965","spectrum_index":5242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HSD-016","exact_mass":514.116,"inchikey":"ZWASRJHIEFYJGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.124,"smiles":"CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1","spectrum_id":"CCMSLIB00016216966","spectrum_index":5243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rho-Kinase-IN-1","exact_mass":352.172,"inchikey":"DPZSYTMLVCLGRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.18,"smiles":"CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1","spectrum_id":"CCMSLIB00016216967","spectrum_index":5244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linagliptin","exact_mass":472.234,"inchikey":"LTXREWYXXSTFRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.242,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C","spectrum_id":"CCMSLIB00016216968","spectrum_index":5245},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linagliptin","exact_mass":472.234,"inchikey":"LTXREWYXXSTFRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.224,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C","spectrum_id":"CCMSLIB00016216969","spectrum_index":5246},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP-5222-04","exact_mass":407.139,"inchikey":"BPYSDNGSPDXKCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.128,"smiles":"FC(F)(F)c1cc(N2CCN(CCSc3nnc4ccccn34)CC2)ccc1","spectrum_id":"CCMSLIB00016216970","spectrum_index":5247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP-5222-04","exact_mass":407.139,"inchikey":"BPYSDNGSPDXKCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.146,"smiles":"FC(F)(F)c1cc(N2CCN(CCSc3nnc4ccccn34)CC2)ccc1","spectrum_id":"CCMSLIB00016216971","spectrum_index":5248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11,17,21-Trihydroxypregn-4-ene-3,20-dione","exact_mass":362.21,"inchikey":"JYGXADMDTFJGBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.217,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016216972","spectrum_index":5249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adimolol","exact_mass":419.221,"inchikey":"YWRIUGFSIQMHJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.229,"smiles":"CC(C)(CCn1c(=O)[nH]c2ccccc21)NCC(O)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016216973","spectrum_index":5250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7823213","exact_mass":610.248,"inchikey":"VLRVVUDZDAUZRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.256,"smiles":"CN1CCN(NC(=O)CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3c[nH]c4ccccc34)C2)CC1","spectrum_id":"CCMSLIB00016216975","spectrum_index":5251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Beloranib","exact_mass":499.294,"inchikey":"ZEZFKUBILQRZCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.302,"smiles":"COC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CCC2(CO2)C1C1(C)OC1CC=C(C)C","spectrum_id":"CCMSLIB00016216976","spectrum_index":5252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trecadrine","exact_mass":383.225,"inchikey":"BHVGOYREXHCFOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.233,"smiles":"CC(C(O)c1ccccc1)N(C)CC=C1c2ccccc2CCc2ccccc12","spectrum_id":"CCMSLIB00016216977","spectrum_index":5253},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranazepide","exact_mass":438.149,"inchikey":"WKJDXKWFGJWGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.139,"smiles":"O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016216978","spectrum_index":5254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranazepide","exact_mass":438.149,"inchikey":"WKJDXKWFGJWGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.157,"smiles":"O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016216979","spectrum_index":5255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amebucort","exact_mass":488.278,"inchikey":"QRRVOCXLQYLNEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.285,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016216980","spectrum_index":5256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-129337","exact_mass":378.267,"inchikey":"YDMKLNVDRGIRBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.275,"smiles":"CC(C)c1c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C(C)C)ccc1","spectrum_id":"CCMSLIB00016216981","spectrum_index":5257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL12325","exact_mass":380.16,"inchikey":"SINZZLKFRXIFDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.168,"smiles":"COC(=O)Nc1nc2c(cc(C(=O)N3CCN(c4ccccn4)CC3)cc2)[nH]1","spectrum_id":"CCMSLIB00016216982","spectrum_index":5258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Cyclobutylmethyl-14-hydroxydihydronormorphine","exact_mass":357.194,"inchikey":"NETZHAKZCGBWSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1","spectrum_id":"CCMSLIB00016216983","spectrum_index":5259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linagliptin","exact_mass":472.234,"inchikey":"LTXREWYXXSTFRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.242,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C","spectrum_id":"CCMSLIB00016216984","spectrum_index":5260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP-5222-04","exact_mass":407.14,"inchikey":"BPYSDNGSPDXKCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.147,"smiles":"FC(F)(F)c1cc(N2CCN(CCSc3nnc4ccccn34)CC2)ccc1","spectrum_id":"CCMSLIB00016216985","spectrum_index":5261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ramipril","exact_mass":416.232,"inchikey":"HDACQVRGBOVJII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.24,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21","spectrum_id":"CCMSLIB00016216986","spectrum_index":5262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adimolol","exact_mass":419.221,"inchikey":"YWRIUGFSIQMHJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.229,"smiles":"CC(C)(CCn1c(=O)[nH]c2ccccc21)NCC(O)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016216987","spectrum_index":5263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPHENAZINE","exact_mass":437.176,"inchikey":"PLDUPXSUYLZYBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.184,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016216988","spectrum_index":5264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Paquinimod","exact_mass":350.164,"inchikey":"DIKSYHCCYVYKRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.172,"smiles":"CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016216989","spectrum_index":5265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Captodiame","exact_mass":359.174,"inchikey":"IZLPZXSZLLELBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.182,"smiles":"CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016216990","spectrum_index":5266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HSD-016","exact_mass":514.116,"inchikey":"ZWASRJHIEFYJGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.124,"smiles":"CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1","spectrum_id":"CCMSLIB00016216991","spectrum_index":5267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rho-Kinase-IN-1","exact_mass":352.172,"inchikey":"DPZSYTMLVCLGRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.18,"smiles":"CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1","spectrum_id":"CCMSLIB00016216992","spectrum_index":5268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11,17,21-Trihydroxypregn-4-ene-3,20-dione","exact_mass":362.209,"inchikey":"JYGXADMDTFJGBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.217,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016216993","spectrum_index":5269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7823213","exact_mass":610.247,"inchikey":"VLRVVUDZDAUZRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.255,"smiles":"CN1CCN(NC(=O)CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3c[nH]c4ccccc34)C2)CC1","spectrum_id":"CCMSLIB00016216994","spectrum_index":5270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verinurad","exact_mass":348.094,"inchikey":"YYBOLPLTQDKXPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.101,"smiles":"CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O","spectrum_id":"CCMSLIB00016216995","spectrum_index":5271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Beloranib","exact_mass":499.294,"inchikey":"ZEZFKUBILQRZCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.302,"smiles":"COC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CCC2(CO2)C1C1(C)OC1CC=C(C)C","spectrum_id":"CCMSLIB00016216996","spectrum_index":5272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trecadrine","exact_mass":383.225,"inchikey":"BHVGOYREXHCFOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.233,"smiles":"CC(C(O)c1ccccc1)N(C)CC=C1c2ccccc2CCc2ccccc12","spectrum_id":"CCMSLIB00016216997","spectrum_index":5273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranazepide","exact_mass":438.149,"inchikey":"WKJDXKWFGJWGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.157,"smiles":"O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016216998","spectrum_index":5274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amebucort","exact_mass":488.278,"inchikey":"QRRVOCXLQYLNEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.285,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016216999","spectrum_index":5275},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-129337","exact_mass":378.267,"inchikey":"YDMKLNVDRGIRBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.257,"smiles":"CC(C)c1c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C(C)C)ccc1","spectrum_id":"CCMSLIB00016217001","spectrum_index":5276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-129337","exact_mass":378.267,"inchikey":"YDMKLNVDRGIRBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.275,"smiles":"CC(C)c1c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C(C)C)ccc1","spectrum_id":"CCMSLIB00016217002","spectrum_index":5277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefotiam","exact_mass":525.103,"inchikey":"QYQDKDWGWDOFFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.111,"smiles":"CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1","spectrum_id":"CCMSLIB00016217003","spectrum_index":5278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL12325","exact_mass":380.16,"inchikey":"SINZZLKFRXIFDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.168,"smiles":"COC(=O)Nc1nc2c(cc(C(=O)N3CCN(c4ccccn4)CC3)cc2)[nH]1","spectrum_id":"CCMSLIB00016217004","spectrum_index":5279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Cyclobutylmethyl-14-hydroxydihydronormorphine","exact_mass":357.195,"inchikey":"NETZHAKZCGBWSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.203,"smiles":"Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1","spectrum_id":"CCMSLIB00016217005","spectrum_index":5280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP-5222-04","exact_mass":407.14,"inchikey":"BPYSDNGSPDXKCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.147,"smiles":"FC(F)(F)c1cc(N2CCN(CCSc3nnc4ccccn34)CC2)ccc1","spectrum_id":"CCMSLIB00016217006","spectrum_index":5281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ramipril","exact_mass":416.232,"inchikey":"HDACQVRGBOVJII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.24,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21","spectrum_id":"CCMSLIB00016217007","spectrum_index":5282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adimolol","exact_mass":419.221,"inchikey":"YWRIUGFSIQMHJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.229,"smiles":"CC(C)(CCn1c(=O)[nH]c2ccccc21)NCC(O)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016217008","spectrum_index":5283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPHENAZINE","exact_mass":437.176,"inchikey":"PLDUPXSUYLZYBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.184,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016217009","spectrum_index":5284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Paquinimod","exact_mass":350.163,"inchikey":"DIKSYHCCYVYKRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.171,"smiles":"CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016217010","spectrum_index":5285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Captodiame","exact_mass":359.174,"inchikey":"IZLPZXSZLLELBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.182,"smiles":"CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016217011","spectrum_index":5286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HSD-016","exact_mass":514.117,"inchikey":"ZWASRJHIEFYJGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.124,"smiles":"CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1","spectrum_id":"CCMSLIB00016217012","spectrum_index":5287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rho-Kinase-IN-1","exact_mass":352.173,"inchikey":"DPZSYTMLVCLGRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.181,"smiles":"CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1","spectrum_id":"CCMSLIB00016217013","spectrum_index":5288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11,17,21-Trihydroxypregn-4-ene-3,20-dione","exact_mass":362.21,"inchikey":"JYGXADMDTFJGBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.218,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016217014","spectrum_index":5289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7823213","exact_mass":610.251,"inchikey":"VLRVVUDZDAUZRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.259,"smiles":"CN1CCN(NC(=O)CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3c[nH]c4ccccc34)C2)CC1","spectrum_id":"CCMSLIB00016217015","spectrum_index":5290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verinurad","exact_mass":348.094,"inchikey":"YYBOLPLTQDKXPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.102,"smiles":"CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O","spectrum_id":"CCMSLIB00016217016","spectrum_index":5291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Beloranib","exact_mass":499.294,"inchikey":"ZEZFKUBILQRZCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.302,"smiles":"COC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CCC2(CO2)C1C1(C)OC1CC=C(C)C","spectrum_id":"CCMSLIB00016217017","spectrum_index":5292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trecadrine","exact_mass":383.226,"inchikey":"BHVGOYREXHCFOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.233,"smiles":"CC(C(O)c1ccccc1)N(C)CC=C1c2ccccc2CCc2ccccc12","spectrum_id":"CCMSLIB00016217018","spectrum_index":5293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranazepide","exact_mass":438.15,"inchikey":"WKJDXKWFGJWGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.158,"smiles":"O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016217019","spectrum_index":5294},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranazepide","exact_mass":438.15,"inchikey":"WKJDXKWFGJWGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.14,"smiles":"O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016217020","spectrum_index":5295},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amebucort","exact_mass":488.278,"inchikey":"QRRVOCXLQYLNEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.268,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016217021","spectrum_index":5296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amebucort","exact_mass":488.278,"inchikey":"QRRVOCXLQYLNEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.286,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016217022","spectrum_index":5297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-129337","exact_mass":378.268,"inchikey":"YDMKLNVDRGIRBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.276,"smiles":"CC(C)c1c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C(C)C)ccc1","spectrum_id":"CCMSLIB00016217024","spectrum_index":5298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zimeldine","exact_mass":316.058,"inchikey":"OYPPVKRFBIWMSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.066,"smiles":"CN(C)CC=C(c1ccc(Br)cc1)c1cnccc1","spectrum_id":"CCMSLIB00016217025","spectrum_index":5299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropacine","exact_mass":335.189,"inchikey":"IUTYUDPWXQZWTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.196,"smiles":"CN1C2CCC1CC(OC(=O)C(c1ccccc1)c1ccccc1)C2","spectrum_id":"CCMSLIB00016217026","spectrum_index":5300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-319340(free base)","exact_mass":476.182,"inchikey":"XGJYPBLLKVZMKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.19,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncc[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016217027","spectrum_index":5301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trandolapril","exact_mass":430.247,"inchikey":"VXFJYXUZANRPDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.255,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016217028","spectrum_index":5302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161486","exact_mass":427.226,"inchikey":"CMNGXYDMBZROEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.234,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1","spectrum_id":"CCMSLIB00016217029","spectrum_index":5303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amcinonide","exact_mass":502.237,"inchikey":"ILKJAFIWWBXGDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.245,"smiles":"CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016217030","spectrum_index":5304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9197199","exact_mass":371.203,"inchikey":"UOOTXBLLUJDFPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.211,"smiles":"OC1(c2cccs2)CCC(CCN2CCN(c3ccccn3)CC2)CC1","spectrum_id":"CCMSLIB00016217031","spectrum_index":5305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Altanserin","exact_mass":411.142,"inchikey":"SMYALUSCZJXWHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.15,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(S)nc3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016217032","spectrum_index":5306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"741713-40-6","exact_mass":441.128,"inchikey":"JRNJNYBQQYBCLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.136,"smiles":"COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016217033","spectrum_index":5307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thrombin Inhibitor 2","exact_mass":452.098,"inchikey":"AATHXZYXWMKUFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.106,"smiles":"O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1c(F)cccn1","spectrum_id":"CCMSLIB00016217036","spectrum_index":5308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Climbazole","exact_mass":292.098,"inchikey":"OWEGWHBOCFMBLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.106,"smiles":"CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1","spectrum_id":"CCMSLIB00016217037","spectrum_index":5309},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"144177-30-0","exact_mass":439.262,"inchikey":"AIIXYCDTEGICEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.252,"smiles":"C#CC1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5CC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016217038","spectrum_index":5310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"144177-30-0","exact_mass":439.262,"inchikey":"AIIXYCDTEGICEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.27,"smiles":"C#CC1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5CC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016217039","spectrum_index":5311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cyclovalone","exact_mass":366.147,"inchikey":"DHKKONBXGAAFTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.155,"smiles":"COc1c(O)ccc(C=C2CCCC(=Cc3cc(OC)c(O)cc3)C2=O)c1","spectrum_id":"CCMSLIB00016217040","spectrum_index":5312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyropanoic acid","exact_mass":640.842,"inchikey":"YMOXVLQZFAUUKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":641.849,"smiles":"CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I","spectrum_id":"CCMSLIB00016217041","spectrum_index":5313},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyropanoic acid","exact_mass":640.842,"inchikey":"YMOXVLQZFAUUKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":663.832,"smiles":"CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I","spectrum_id":"CCMSLIB00016217042","spectrum_index":5314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fibracillin","exact_mass":545.139,"inchikey":"BSIJLJGDLNRGBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.146,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016217043","spectrum_index":5315},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fibracillin","exact_mass":545.139,"inchikey":"BSIJLJGDLNRGBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.128,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016217044","spectrum_index":5316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-type calcium channel blocker-1","exact_mass":461.377,"inchikey":"DGAZXKNFOZWANF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.385,"smiles":"CC(C)=CCN(c1ccc(CCC(C)(C)C)cc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1","spectrum_id":"CCMSLIB00016217045","spectrum_index":5317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL46556","exact_mass":508.164,"inchikey":"YJJGWZFBNGZWAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.171,"smiles":"CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(Br)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016217046","spectrum_index":5318},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162726","exact_mass":498.157,"inchikey":"HCOZJPOYVXYAFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.147,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cccc4ccccc34)n2)CC1","spectrum_id":"CCMSLIB00016217047","spectrum_index":5319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162726","exact_mass":498.157,"inchikey":"HCOZJPOYVXYAFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.165,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cccc4ccccc34)n2)CC1","spectrum_id":"CCMSLIB00016217048","spectrum_index":5320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-319340(free base)","exact_mass":476.189,"inchikey":"XGJYPBLLKVZMKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.197,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncc[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016217049","spectrum_index":5321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162726","exact_mass":498.164,"inchikey":"HCOZJPOYVXYAFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.171,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cccc4ccccc34)n2)CC1","spectrum_id":"CCMSLIB00016217050","spectrum_index":5322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyperoside","exact_mass":464.103,"inchikey":"OVSQVDMCBVZWGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.11,"smiles":"O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00016217051","spectrum_index":5323},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyperoside","exact_mass":464.103,"inchikey":"OVSQVDMCBVZWGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.092,"smiles":"O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00016217052","spectrum_index":5324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thrombin Inhibitor 2","exact_mass":452.105,"inchikey":"AATHXZYXWMKUFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.113,"smiles":"O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1c(F)cccn1","spectrum_id":"CCMSLIB00016217053","spectrum_index":5325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyropanoic acid","exact_mass":640.836,"inchikey":"YMOXVLQZFAUUKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":641.844,"smiles":"CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I","spectrum_id":"CCMSLIB00016217055","spectrum_index":5326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL46556","exact_mass":508.17,"inchikey":"YJJGWZFBNGZWAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.178,"smiles":"CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(Br)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016217056","spectrum_index":5327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amcinonide","exact_mass":502.243,"inchikey":"ILKJAFIWWBXGDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.251,"smiles":"CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016217057","spectrum_index":5328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHENOLONE ENANTHATE","exact_mass":414.307,"inchikey":"TXUICONDJPYNPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.314,"smiles":"CCCCCCC(=O)OC1CCC2C3CCC4CC(=O)C=C(C)C4(C)C3CCC12C","spectrum_id":"CCMSLIB00016217058","spectrum_index":5329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Didrovaltrate","exact_mass":424.216,"inchikey":"PHHROXLDZHUIGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.224,"smiles":"CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2","spectrum_id":"CCMSLIB00016217059","spectrum_index":5330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zimeldine","exact_mass":316.057,"inchikey":"OYPPVKRFBIWMSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.065,"smiles":"CN(C)CC=C(c1ccc(Br)cc1)c1cnccc1","spectrum_id":"CCMSLIB00016217060","spectrum_index":5331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-319340(free base)","exact_mass":476.183,"inchikey":"XGJYPBLLKVZMKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.19,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncc[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016217061","spectrum_index":5332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"144177-30-0","exact_mass":439.263,"inchikey":"AIIXYCDTEGICEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.271,"smiles":"C#CC1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5CC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016217062","spectrum_index":5333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161486","exact_mass":427.227,"inchikey":"CMNGXYDMBZROEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.234,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1","spectrum_id":"CCMSLIB00016217063","spectrum_index":5334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162726","exact_mass":498.158,"inchikey":"HCOZJPOYVXYAFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.165,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cccc4ccccc34)n2)CC1","spectrum_id":"CCMSLIB00016217064","spectrum_index":5335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyperoside","exact_mass":464.095,"inchikey":"OVSQVDMCBVZWGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.103,"smiles":"O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00016217065","spectrum_index":5336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Altanserin","exact_mass":411.142,"inchikey":"SMYALUSCZJXWHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.15,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(S)nc3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016217067","spectrum_index":5337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"741713-40-6","exact_mass":441.129,"inchikey":"JRNJNYBQQYBCLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.137,"smiles":"COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016217068","spectrum_index":5338},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thrombin Inhibitor 2","exact_mass":452.097,"inchikey":"AATHXZYXWMKUFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.087,"smiles":"O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1c(F)cccn1","spectrum_id":"CCMSLIB00016217069","spectrum_index":5339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thrombin Inhibitor 2","exact_mass":452.097,"inchikey":"AATHXZYXWMKUFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.105,"smiles":"O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1c(F)cccn1","spectrum_id":"CCMSLIB00016217070","spectrum_index":5340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Climbazole","exact_mass":292.098,"inchikey":"OWEGWHBOCFMBLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.106,"smiles":"CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1","spectrum_id":"CCMSLIB00016217071","spectrum_index":5341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trandolapril","exact_mass":430.247,"inchikey":"VXFJYXUZANRPDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.255,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016217072","spectrum_index":5342},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trandolapril","exact_mass":430.247,"inchikey":"VXFJYXUZANRPDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.237,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016217073","spectrum_index":5343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cyclovalone","exact_mass":366.147,"inchikey":"DHKKONBXGAAFTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.155,"smiles":"COc1c(O)ccc(C=C2CCCC(=Cc3cc(OC)c(O)cc3)C2=O)c1","spectrum_id":"CCMSLIB00016217074","spectrum_index":5344},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyropanoic acid","exact_mass":640.839,"inchikey":"YMOXVLQZFAUUKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":663.828,"smiles":"CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I","spectrum_id":"CCMSLIB00016217075","spectrum_index":5345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyropanoic acid","exact_mass":640.839,"inchikey":"YMOXVLQZFAUUKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":641.847,"smiles":"CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I","spectrum_id":"CCMSLIB00016217076","spectrum_index":5346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL46556","exact_mass":508.164,"inchikey":"YJJGWZFBNGZWAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.172,"smiles":"CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(Br)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016217077","spectrum_index":5347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amcinonide","exact_mass":502.237,"inchikey":"ILKJAFIWWBXGDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.245,"smiles":"CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016217078","spectrum_index":5348},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tricaprylin","exact_mass":470.36,"inchikey":"VLPFTAMPNXLGLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.35,"smiles":"CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC","spectrum_id":"CCMSLIB00016217079","spectrum_index":5349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Didrovaltrate","exact_mass":424.207,"inchikey":"PHHROXLDZHUIGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.215,"smiles":"CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2","spectrum_id":"CCMSLIB00016217080","spectrum_index":5350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD5363","exact_mass":428.173,"inchikey":"JDUBGYFRJFOXQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.181,"smiles":"NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1","spectrum_id":"CCMSLIB00016217081","spectrum_index":5351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfacytine","exact_mass":294.079,"inchikey":"SIBQAECNSSQUOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.087,"smiles":"CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O","spectrum_id":"CCMSLIB00016217082","spectrum_index":5352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nafetolol","exact_mass":319.215,"inchikey":"GEVXLKYQQIKELK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.223,"smiles":"CC(C)(C)NCC(O)COc1c2c(c(O)cc1)C1CCC2CC1","spectrum_id":"CCMSLIB00016217083","spectrum_index":5353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162644","exact_mass":327.114,"inchikey":"ZDBPWKBEMAVNMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.122,"smiles":"CCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12","spectrum_id":"CCMSLIB00016217084","spectrum_index":5354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cloranolol","exact_mass":291.08,"inchikey":"XYCMOTOFHFTUIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.088,"smiles":"CC(C)(C)NCC(O)COc1c(Cl)ccc(Cl)c1","spectrum_id":"CCMSLIB00016217085","spectrum_index":5355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-208","exact_mass":383.138,"inchikey":"HEAIZQNMNCHNFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.146,"smiles":"COc1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2cc1","spectrum_id":"CCMSLIB00016217086","spectrum_index":5356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-119010","exact_mass":392.247,"inchikey":"SACIXOLGIWUXTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.254,"smiles":"Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2c1cc(O)cc2","spectrum_id":"CCMSLIB00016217087","spectrum_index":5357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FEDOTOZINE","exact_mass":373.226,"inchikey":"MVKIWCDXKCUDEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.233,"smiles":"CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C","spectrum_id":"CCMSLIB00016217088","spectrum_index":5358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nuclomedone","exact_mass":294.023,"inchikey":"QSKVYHYMQQQAFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.031,"smiles":"O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016217089","spectrum_index":5359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fananserin","exact_mass":425.157,"inchikey":"VGIGHGMPMUCLIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.165,"smiles":"O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016217090","spectrum_index":5360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voruciclib","exact_mass":469.09,"inchikey":"MRPGRAKIAJJGMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.098,"smiles":"CN1CCC(c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)C1CO","spectrum_id":"CCMSLIB00016217091","spectrum_index":5361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flunarizine","exact_mass":404.206,"inchikey":"SMANXXCATUTDDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.214,"smiles":"Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016217092","spectrum_index":5362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nafoxidine","exact_mass":425.236,"inchikey":"JEYWNNAZDLFBFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.244,"smiles":"COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)=C(c1ccccc1)CC2","spectrum_id":"CCMSLIB00016217093","spectrum_index":5363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Turosteride","exact_mass":459.346,"inchikey":"WMPQMBUXZHMEFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.354,"smiles":"CC(C)NC(=O)N(C(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C)C(C)C","spectrum_id":"CCMSLIB00016217094","spectrum_index":5364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-269984B","exact_mass":405.034,"inchikey":"HJPAXYLYYQIFCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.041,"smiles":"O=C(O)c1cccc(Cc2c(OCc3c(F)cc(Cl)cc3)ccc(Cl)c2)n1","spectrum_id":"CCMSLIB00016217095","spectrum_index":5365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imoxiterol","exact_mass":355.19,"inchikey":"NKKPVWPMPWLEMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.198,"smiles":"COc1c(O)ccc(C(O)CNC(C)CCn2cnc3ccccc32)c1","spectrum_id":"CCMSLIB00016217096","spectrum_index":5366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rotigaptide","exact_mass":617.281,"inchikey":"GFJRASPBQLDRRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":618.289,"smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(C)C(=O)NCC(N)=O","spectrum_id":"CCMSLIB00016217097","spectrum_index":5367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BCX-1827","exact_mass":312.217,"inchikey":"FOCBRFMNUQOMCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.225,"smiles":"CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N","spectrum_id":"CCMSLIB00016217098","spectrum_index":5368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"163212-43-9","exact_mass":546.226,"inchikey":"YLFFZEQHDMFOEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.234,"smiles":"Cc1ccc(S(=O)(=O)NC(CNC(=O)c2nn3CCCN(CCC4CCNCC4)C(=O)c3c2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016217099","spectrum_index":5369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bevantolol","exact_mass":345.195,"inchikey":"HXLAFSUPPDYFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.203,"smiles":"COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1","spectrum_id":"CCMSLIB00016217101","spectrum_index":5370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piketoprofen","exact_mass":344.152,"inchikey":"ASFKKFRSMGBFRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.16,"smiles":"Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1","spectrum_id":"CCMSLIB00016217102","spectrum_index":5371},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nafcillin","exact_mass":414.125,"inchikey":"GPXLMGHLHQJAGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.115,"smiles":"CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1","spectrum_id":"CCMSLIB00016217103","spectrum_index":5372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nafcillin","exact_mass":414.125,"inchikey":"GPXLMGHLHQJAGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.133,"smiles":"CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1","spectrum_id":"CCMSLIB00016217104","spectrum_index":5373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP 777","exact_mass":564.295,"inchikey":"ZSDCIRYNTCVTMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.303,"smiles":"CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016217105","spectrum_index":5374},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP 777","exact_mass":564.295,"inchikey":"ZSDCIRYNTCVTMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.285,"smiles":"CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016217106","spectrum_index":5375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"165537-74-6","exact_mass":407.096,"inchikey":"HWEOXFSBSQIWSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.104,"smiles":"Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2","spectrum_id":"CCMSLIB00016217107","spectrum_index":5376},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":461.186,"inchikey":"YUPBUACRQOVYFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.176,"smiles":"CCCCc1cc(C(=O)OC)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)n1","spectrum_id":"CCMSLIB00016217108","spectrum_index":5377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":461.186,"inchikey":"YUPBUACRQOVYFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.194,"smiles":"CCCCc1cc(C(=O)OC)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)n1","spectrum_id":"CCMSLIB00016217109","spectrum_index":5378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD5363","exact_mass":428.173,"inchikey":"JDUBGYFRJFOXQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.181,"smiles":"NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1","spectrum_id":"CCMSLIB00016217110","spectrum_index":5379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfacytine","exact_mass":294.079,"inchikey":"SIBQAECNSSQUOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.086,"smiles":"CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O","spectrum_id":"CCMSLIB00016217111","spectrum_index":5380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"115609-61-5","exact_mass":309.194,"inchikey":"YSAYHFMJDLPBGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.202,"smiles":"CC(=O)OCCc1ccc(OCC(O)CNC(C)(C)C)cc1","spectrum_id":"CCMSLIB00016217112","spectrum_index":5381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nafetolol","exact_mass":319.215,"inchikey":"GEVXLKYQQIKELK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.223,"smiles":"CC(C)(C)NCC(O)COc1c2c(c(O)cc1)C1CCC2CC1","spectrum_id":"CCMSLIB00016217113","spectrum_index":5382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162644","exact_mass":327.114,"inchikey":"ZDBPWKBEMAVNMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.122,"smiles":"CCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12","spectrum_id":"CCMSLIB00016217114","spectrum_index":5383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cloranolol","exact_mass":291.08,"inchikey":"XYCMOTOFHFTUIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.087,"smiles":"CC(C)(C)NCC(O)COc1c(Cl)ccc(Cl)c1","spectrum_id":"CCMSLIB00016217115","spectrum_index":5384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bevantolol","exact_mass":345.195,"inchikey":"HXLAFSUPPDYFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.203,"smiles":"COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1","spectrum_id":"CCMSLIB00016217116","spectrum_index":5385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-208","exact_mass":383.138,"inchikey":"HEAIZQNMNCHNFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.146,"smiles":"COc1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2cc1","spectrum_id":"CCMSLIB00016217117","spectrum_index":5386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-119010","exact_mass":392.247,"inchikey":"SACIXOLGIWUXTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.255,"smiles":"Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2c1cc(O)cc2","spectrum_id":"CCMSLIB00016217118","spectrum_index":5387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FEDOTOZINE","exact_mass":373.226,"inchikey":"MVKIWCDXKCUDEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.234,"smiles":"CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C","spectrum_id":"CCMSLIB00016217119","spectrum_index":5388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fananserin","exact_mass":425.158,"inchikey":"VGIGHGMPMUCLIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.166,"smiles":"O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016217120","spectrum_index":5389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voruciclib","exact_mass":469.091,"inchikey":"MRPGRAKIAJJGMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.099,"smiles":"CN1CCC(c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)C1CO","spectrum_id":"CCMSLIB00016217121","spectrum_index":5390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-269984B","exact_mass":405.034,"inchikey":"HJPAXYLYYQIFCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.042,"smiles":"O=C(O)c1cccc(Cc2c(OCc3c(F)cc(Cl)cc3)ccc(Cl)c2)n1","spectrum_id":"CCMSLIB00016217122","spectrum_index":5391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imoxiterol","exact_mass":355.19,"inchikey":"NKKPVWPMPWLEMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.198,"smiles":"COc1c(O)ccc(C(O)CNC(C)CCn2cnc3ccccc32)c1","spectrum_id":"CCMSLIB00016217123","spectrum_index":5392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BCX-1827","exact_mass":312.216,"inchikey":"FOCBRFMNUQOMCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.224,"smiles":"CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N","spectrum_id":"CCMSLIB00016217125","spectrum_index":5393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"163212-43-9","exact_mass":546.227,"inchikey":"YLFFZEQHDMFOEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.235,"smiles":"Cc1ccc(S(=O)(=O)NC(CNC(=O)c2nn3CCCN(CCC4CCNCC4)C(=O)c3c2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016217126","spectrum_index":5394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piketoprofen","exact_mass":344.153,"inchikey":"ASFKKFRSMGBFRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.161,"smiles":"Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1","spectrum_id":"CCMSLIB00016217127","spectrum_index":5395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nafcillin","exact_mass":414.125,"inchikey":"GPXLMGHLHQJAGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.133,"smiles":"CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1","spectrum_id":"CCMSLIB00016217128","spectrum_index":5396},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nafcillin","exact_mass":414.125,"inchikey":"GPXLMGHLHQJAGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.115,"smiles":"CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1","spectrum_id":"CCMSLIB00016217129","spectrum_index":5397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP 777","exact_mass":564.294,"inchikey":"ZSDCIRYNTCVTMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.302,"smiles":"CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016217130","spectrum_index":5398},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP 777","exact_mass":564.294,"inchikey":"ZSDCIRYNTCVTMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.284,"smiles":"CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016217131","spectrum_index":5399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flunarizine","exact_mass":404.207,"inchikey":"SMANXXCATUTDDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.215,"smiles":"Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016217132","spectrum_index":5400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nafoxidine","exact_mass":425.235,"inchikey":"JEYWNNAZDLFBFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.243,"smiles":"COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)=C(c1ccccc1)CC2","spectrum_id":"CCMSLIB00016217133","spectrum_index":5401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"165537-74-6","exact_mass":407.096,"inchikey":"HWEOXFSBSQIWSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.104,"smiles":"Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2","spectrum_id":"CCMSLIB00016217134","spectrum_index":5402},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"165537-74-6","exact_mass":407.096,"inchikey":"HWEOXFSBSQIWSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.086,"smiles":"Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2","spectrum_id":"CCMSLIB00016217135","spectrum_index":5403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":461.187,"inchikey":"YUPBUACRQOVYFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.195,"smiles":"CCCCc1cc(C(=O)OC)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)n1","spectrum_id":"CCMSLIB00016217136","spectrum_index":5404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD5363","exact_mass":428.173,"inchikey":"JDUBGYFRJFOXQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.18,"smiles":"NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1","spectrum_id":"CCMSLIB00016217137","spectrum_index":5405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162644","exact_mass":327.114,"inchikey":"ZDBPWKBEMAVNMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.122,"smiles":"CCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12","spectrum_id":"CCMSLIB00016217138","spectrum_index":5406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cloranolol","exact_mass":291.079,"inchikey":"XYCMOTOFHFTUIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.087,"smiles":"CC(C)(C)NCC(O)COc1c(Cl)ccc(Cl)c1","spectrum_id":"CCMSLIB00016217139","spectrum_index":5407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-208","exact_mass":383.138,"inchikey":"HEAIZQNMNCHNFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.146,"smiles":"COc1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2cc1","spectrum_id":"CCMSLIB00016217140","spectrum_index":5408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bevantolol","exact_mass":345.194,"inchikey":"HXLAFSUPPDYFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.202,"smiles":"COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1","spectrum_id":"CCMSLIB00016217141","spectrum_index":5409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-119010","exact_mass":392.247,"inchikey":"SACIXOLGIWUXTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.254,"smiles":"Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2c1cc(O)cc2","spectrum_id":"CCMSLIB00016217142","spectrum_index":5410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FEDOTOZINE","exact_mass":373.226,"inchikey":"MVKIWCDXKCUDEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.233,"smiles":"CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C","spectrum_id":"CCMSLIB00016217143","spectrum_index":5411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nuclomedone","exact_mass":294.023,"inchikey":"QSKVYHYMQQQAFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.031,"smiles":"O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016217144","spectrum_index":5412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fananserin","exact_mass":425.158,"inchikey":"VGIGHGMPMUCLIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.165,"smiles":"O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016217145","spectrum_index":5413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voruciclib","exact_mass":469.09,"inchikey":"MRPGRAKIAJJGMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.098,"smiles":"CN1CCC(c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)C1CO","spectrum_id":"CCMSLIB00016217146","spectrum_index":5414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-269984B","exact_mass":405.034,"inchikey":"HJPAXYLYYQIFCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.042,"smiles":"O=C(O)c1cccc(Cc2c(OCc3c(F)cc(Cl)cc3)ccc(Cl)c2)n1","spectrum_id":"CCMSLIB00016217147","spectrum_index":5415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imoxiterol","exact_mass":355.19,"inchikey":"NKKPVWPMPWLEMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.198,"smiles":"COc1c(O)ccc(C(O)CNC(C)CCn2cnc3ccccc32)c1","spectrum_id":"CCMSLIB00016217149","spectrum_index":5416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rotigaptide","exact_mass":617.282,"inchikey":"GFJRASPBQLDRRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":618.289,"smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(C)C(=O)NCC(N)=O","spectrum_id":"CCMSLIB00016217150","spectrum_index":5417},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rotigaptide","exact_mass":617.282,"inchikey":"GFJRASPBQLDRRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":640.271,"smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(C)C(=O)NCC(N)=O","spectrum_id":"CCMSLIB00016217151","spectrum_index":5418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"163212-43-9","exact_mass":546.226,"inchikey":"YLFFZEQHDMFOEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.234,"smiles":"Cc1ccc(S(=O)(=O)NC(CNC(=O)c2nn3CCCN(CCC4CCNCC4)C(=O)c3c2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016217152","spectrum_index":5419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BCX-1827","exact_mass":312.216,"inchikey":"FOCBRFMNUQOMCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.224,"smiles":"CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N","spectrum_id":"CCMSLIB00016217153","spectrum_index":5420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"115609-61-5","exact_mass":309.194,"inchikey":"YSAYHFMJDLPBGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.202,"smiles":"CC(=O)OCCc1ccc(OCC(O)CNC(C)(C)C)cc1","spectrum_id":"CCMSLIB00016217154","spectrum_index":5421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nafetolol","exact_mass":319.215,"inchikey":"GEVXLKYQQIKELK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.223,"smiles":"CC(C)(C)NCC(O)COc1c2c(c(O)cc1)C1CCC2CC1","spectrum_id":"CCMSLIB00016217155","spectrum_index":5422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piketoprofen","exact_mass":344.152,"inchikey":"ASFKKFRSMGBFRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.16,"smiles":"Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1","spectrum_id":"CCMSLIB00016217156","spectrum_index":5423},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piketoprofen","exact_mass":344.152,"inchikey":"ASFKKFRSMGBFRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.142,"smiles":"Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1","spectrum_id":"CCMSLIB00016217157","spectrum_index":5424},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nafcillin","exact_mass":414.124,"inchikey":"GPXLMGHLHQJAGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.114,"smiles":"CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1","spectrum_id":"CCMSLIB00016217158","spectrum_index":5425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nafcillin","exact_mass":414.124,"inchikey":"GPXLMGHLHQJAGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.132,"smiles":"CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1","spectrum_id":"CCMSLIB00016217159","spectrum_index":5426},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP 777","exact_mass":564.294,"inchikey":"ZSDCIRYNTCVTMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.284,"smiles":"CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016217160","spectrum_index":5427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP 777","exact_mass":564.294,"inchikey":"ZSDCIRYNTCVTMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.302,"smiles":"CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016217161","spectrum_index":5428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flunarizine","exact_mass":404.207,"inchikey":"SMANXXCATUTDDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.214,"smiles":"Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016217162","spectrum_index":5429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nafoxidine","exact_mass":425.236,"inchikey":"JEYWNNAZDLFBFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.243,"smiles":"COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)=C(c1ccccc1)CC2","spectrum_id":"CCMSLIB00016217163","spectrum_index":5430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"165537-74-6","exact_mass":407.095,"inchikey":"HWEOXFSBSQIWSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.103,"smiles":"Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2","spectrum_id":"CCMSLIB00016217164","spectrum_index":5431},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"165537-74-6","exact_mass":407.096,"inchikey":"HWEOXFSBSQIWSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.085,"smiles":"Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2","spectrum_id":"CCMSLIB00016217165","spectrum_index":5432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":461.187,"inchikey":"YUPBUACRQOVYFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.194,"smiles":"CCCCc1cc(C(=O)OC)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)n1","spectrum_id":"CCMSLIB00016217166","spectrum_index":5433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-52012","exact_mass":482.215,"inchikey":"VUUBSMRWDWDDPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.223,"smiles":"N=C(N)c1ccc(CCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016217167","spectrum_index":5434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nc-1300-b","exact_mass":313.125,"inchikey":"NEGXXYIOWVTFAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.133,"smiles":"Cc1ccc2nc([S+]([O-])Cc3ccccc3N(C)C)[nH]c2c1","spectrum_id":"CCMSLIB00016217168","spectrum_index":5435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"92206-54-7","exact_mass":315.165,"inchikey":"KFQYTPMOWPVWEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.173,"smiles":"CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1","spectrum_id":"CCMSLIB00016217169","spectrum_index":5436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylnarceine","exact_mass":473.205,"inchikey":"MKJDRNNCXMLCPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.213,"smiles":"CCOC(=O)c1c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)ccc(OC)c1OC","spectrum_id":"CCMSLIB00016217170","spectrum_index":5437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Salicylazobenzoic acid","exact_mass":286.059,"inchikey":"JNVGBRQYZHTBTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.067,"smiles":"O=C(O)c1ccc(N=Nc2cc(C(=O)O)c(O)cc2)cc1","spectrum_id":"CCMSLIB00016217171","spectrum_index":5438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dacinostat","exact_mass":379.19,"inchikey":"BWDQBBCUWLSASG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.198,"smiles":"O=C(C=Cc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO","spectrum_id":"CCMSLIB00016217172","spectrum_index":5439},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"111466-41-2","exact_mass":339.195,"inchikey":"JRDUBBHIPPPSLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.185,"smiles":"CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O","spectrum_id":"CCMSLIB00016217173","spectrum_index":5440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"111466-41-2","exact_mass":339.195,"inchikey":"JRDUBBHIPPPSLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.203,"smiles":"CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O","spectrum_id":"CCMSLIB00016217174","spectrum_index":5441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlortetracycline","exact_mass":478.115,"inchikey":"DHPRQBPJLMKORJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.123,"smiles":"CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12","spectrum_id":"CCMSLIB00016217175","spectrum_index":5442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vorinostat","exact_mass":264.148,"inchikey":"WAEXFXRVDQXREF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.156,"smiles":"O=C(CCCCCCC(=O)Nc1ccccc1)NO","spectrum_id":"CCMSLIB00016217176","spectrum_index":5443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ropizine","exact_mass":370.217,"inchikey":"UZDGLRYWBSKLQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.225,"smiles":"Cc1nc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1","spectrum_id":"CCMSLIB00016217177","spectrum_index":5444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisone","exact_mass":358.178,"inchikey":"XOFYZVNMUHMLCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.186,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016217178","spectrum_index":5445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asulacrine","exact_mass":464.152,"inchikey":"TWHSQQYCDVSBRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.16,"smiles":"CNC(=O)c1cccc2c(Nc3c(OC)cc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc12","spectrum_id":"CCMSLIB00016217179","spectrum_index":5446},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azamulin","exact_mass":478.262,"inchikey":"FMHQJXGMLMSMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.252,"smiles":"CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016217180","spectrum_index":5447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azamulin","exact_mass":478.262,"inchikey":"FMHQJXGMLMSMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.27,"smiles":"CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016217181","spectrum_index":5448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palonidipine","exact_mass":539.243,"inchikey":"MUNSLZPCNUVWCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.251,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1c(F)ccc([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016217182","spectrum_index":5449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUOCORTOLONE","exact_mass":376.205,"inchikey":"GAKMQHDJQHZUTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.213,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO","spectrum_id":"CCMSLIB00016217183","spectrum_index":5450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perampanel","exact_mass":349.121,"inchikey":"PRMWGUBFXWROHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.129,"smiles":"N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016217185","spectrum_index":5451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib methyl","exact_mass":394.153,"inchikey":"VJYDOJXJUCJUHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.161,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016217187","spectrum_index":5452},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib methyl","exact_mass":394.153,"inchikey":"VJYDOJXJUCJUHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.117,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016217188","spectrum_index":5453},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib methyl","exact_mass":394.153,"inchikey":"VJYDOJXJUCJUHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.143,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016217189","spectrum_index":5454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sergliflozin etabonate","exact_mass":448.174,"inchikey":"QLXKHBNJTPICNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.182,"smiles":"CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016217190","spectrum_index":5455},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sergliflozin etabonate","exact_mass":448.173,"inchikey":"QLXKHBNJTPICNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.163,"smiles":"CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016217191","spectrum_index":5456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-826141","exact_mass":587.116,"inchikey":"QJLFNDIEDQOREP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.123,"smiles":"Cc1c(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cc(OC(F)F)c(OC(F)F)cc2)cc[n+]([O-])c1","spectrum_id":"CCMSLIB00016217192","spectrum_index":5457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lcb-2853","exact_mass":421.112,"inchikey":"IKPIVPXMOXMBHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.12,"smiles":"O=C(O)Cc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1","spectrum_id":"CCMSLIB00016217193","spectrum_index":5458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epristeride","exact_mass":399.278,"inchikey":"VAPSMQAHNAZRKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.286,"smiles":"CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C(=O)O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016217194","spectrum_index":5459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-52012","exact_mass":482.221,"inchikey":"VUUBSMRWDWDDPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.229,"smiles":"N=C(N)c1ccc(CCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016217195","spectrum_index":5460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nc-1300-b","exact_mass":313.128,"inchikey":"NEGXXYIOWVTFAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.136,"smiles":"Cc1ccc2nc([S+]([O-])Cc3ccccc3N(C)C)[nH]c2c1","spectrum_id":"CCMSLIB00016217196","spectrum_index":5461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"92206-54-7","exact_mass":315.17,"inchikey":"KFQYTPMOWPVWEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.178,"smiles":"CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1","spectrum_id":"CCMSLIB00016217197","spectrum_index":5462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylnarceine","exact_mass":473.211,"inchikey":"MKJDRNNCXMLCPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.219,"smiles":"CCOC(=O)c1c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)ccc(OC)c1OC","spectrum_id":"CCMSLIB00016217198","spectrum_index":5463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-826141","exact_mass":587.121,"inchikey":"QJLFNDIEDQOREP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.129,"smiles":"Cc1c(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cc(OC(F)F)c(OC(F)F)cc2)cc[n+]([O-])c1","spectrum_id":"CCMSLIB00016217199","spectrum_index":5464},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"111466-41-2","exact_mass":339.202,"inchikey":"JRDUBBHIPPPSLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.192,"smiles":"CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O","spectrum_id":"CCMSLIB00016217200","spectrum_index":5465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"111466-41-2","exact_mass":339.202,"inchikey":"JRDUBBHIPPPSLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.21,"smiles":"CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O","spectrum_id":"CCMSLIB00016217201","spectrum_index":5466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlortetracycline","exact_mass":478.12,"inchikey":"DHPRQBPJLMKORJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.128,"smiles":"CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12","spectrum_id":"CCMSLIB00016217202","spectrum_index":5467},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vorinostat","exact_mass":264.15,"inchikey":"WAEXFXRVDQXREF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.14,"smiles":"O=C(CCCCCCC(=O)Nc1ccccc1)NO","spectrum_id":"CCMSLIB00016217203","spectrum_index":5468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vorinostat","exact_mass":264.15,"inchikey":"WAEXFXRVDQXREF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.158,"smiles":"O=C(CCCCCCC(=O)Nc1ccccc1)NO","spectrum_id":"CCMSLIB00016217204","spectrum_index":5469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asulacrine","exact_mass":464.16,"inchikey":"TWHSQQYCDVSBRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.167,"smiles":"CNC(=O)c1cccc2c(Nc3c(OC)cc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc12","spectrum_id":"CCMSLIB00016217205","spectrum_index":5470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azamulin","exact_mass":478.267,"inchikey":"FMHQJXGMLMSMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.275,"smiles":"CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016217206","spectrum_index":5471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palonidipine","exact_mass":539.251,"inchikey":"MUNSLZPCNUVWCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.258,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1c(F)ccc([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016217207","spectrum_index":5472},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sergliflozin etabonate","exact_mass":448.18,"inchikey":"QLXKHBNJTPICNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.17,"smiles":"CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016217208","spectrum_index":5473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sergliflozin etabonate","exact_mass":448.181,"inchikey":"QLXKHBNJTPICNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.189,"smiles":"CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016217209","spectrum_index":5474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-866087","exact_mass":426.196,"inchikey":"ZBVPUFSKFGYNLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.203,"smiles":"CCC1(c2cc(NS(C)(=O)=O)ccc2)C2CN(CC3(O)Cc4ccccc4C3)CC21","spectrum_id":"CCMSLIB00016217210","spectrum_index":5475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-52012","exact_mass":482.218,"inchikey":"VUUBSMRWDWDDPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.226,"smiles":"N=C(N)c1ccc(CCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016217211","spectrum_index":5476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylnarceine","exact_mass":473.206,"inchikey":"MKJDRNNCXMLCPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.214,"smiles":"CCOC(=O)c1c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)ccc(OC)c1OC","spectrum_id":"CCMSLIB00016217212","spectrum_index":5477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azamulin","exact_mass":478.262,"inchikey":"FMHQJXGMLMSMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.27,"smiles":"CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016217213","spectrum_index":5478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-826141","exact_mass":587.116,"inchikey":"QJLFNDIEDQOREP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.124,"smiles":"Cc1c(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cc(OC(F)F)c(OC(F)F)cc2)cc[n+]([O-])c1","spectrum_id":"CCMSLIB00016217214","spectrum_index":5479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dacinostat","exact_mass":379.19,"inchikey":"BWDQBBCUWLSASG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.198,"smiles":"O=C(C=Cc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO","spectrum_id":"CCMSLIB00016217215","spectrum_index":5480},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rhomotoxin","exact_mass":368.221,"inchikey":"VUMZHZYKXUYIHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.21,"smiles":"CC1(O)CC23CC(O)C4(O)C(C5OC5C4(C)C)C(C)(O)C2CCC1C3O","spectrum_id":"CCMSLIB00016217216","spectrum_index":5481},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rhomotoxin","exact_mass":368.221,"inchikey":"VUMZHZYKXUYIHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.207,"smiles":"CC1(O)CC23CC(O)C4(O)C(C5OC5C4(C)C)C(C)(O)C2CCC1C3O","spectrum_id":"CCMSLIB00016217217","spectrum_index":5482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"111466-41-2","exact_mass":339.195,"inchikey":"JRDUBBHIPPPSLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.203,"smiles":"CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O","spectrum_id":"CCMSLIB00016217218","spectrum_index":5483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlortetracycline","exact_mass":478.115,"inchikey":"DHPRQBPJLMKORJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.123,"smiles":"CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12","spectrum_id":"CCMSLIB00016217219","spectrum_index":5484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vorinostat","exact_mass":264.147,"inchikey":"WAEXFXRVDQXREF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.155,"smiles":"O=C(CCCCCCC(=O)Nc1ccccc1)NO","spectrum_id":"CCMSLIB00016217220","spectrum_index":5485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"92206-54-7","exact_mass":315.166,"inchikey":"KFQYTPMOWPVWEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.174,"smiles":"CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1","spectrum_id":"CCMSLIB00016217221","spectrum_index":5486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisone","exact_mass":358.178,"inchikey":"XOFYZVNMUHMLCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.186,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016217222","spectrum_index":5487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asulacrine","exact_mass":464.153,"inchikey":"TWHSQQYCDVSBRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.161,"smiles":"CNC(=O)c1cccc2c(Nc3c(OC)cc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc12","spectrum_id":"CCMSLIB00016217223","spectrum_index":5488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palonidipine","exact_mass":539.244,"inchikey":"MUNSLZPCNUVWCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.252,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1c(F)ccc([N+](=O)[O-])c1","spectrum_id":"CCMSLIB00016217224","spectrum_index":5489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUOCORTOLONE","exact_mass":376.205,"inchikey":"GAKMQHDJQHZUTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.213,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO","spectrum_id":"CCMSLIB00016217225","spectrum_index":5490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perampanel","exact_mass":349.122,"inchikey":"PRMWGUBFXWROHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.13,"smiles":"N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016217226","spectrum_index":5491},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib methyl","exact_mass":394.153,"inchikey":"VJYDOJXJUCJUHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.117,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016217227","spectrum_index":5492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib methyl","exact_mass":394.153,"inchikey":"VJYDOJXJUCJUHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.161,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016217228","spectrum_index":5493},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib methyl","exact_mass":394.153,"inchikey":"VJYDOJXJUCJUHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.143,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016217229","spectrum_index":5494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sergliflozin etabonate","exact_mass":448.174,"inchikey":"QLXKHBNJTPICNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.182,"smiles":"CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016217230","spectrum_index":5495},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sergliflozin etabonate","exact_mass":448.174,"inchikey":"QLXKHBNJTPICNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.164,"smiles":"CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016217231","spectrum_index":5496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epristeride","exact_mass":399.278,"inchikey":"VAPSMQAHNAZRKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.286,"smiles":"CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C(=O)O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016217232","spectrum_index":5497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anabiol","exact_mass":388.259,"inchikey":"JFAXVZXNIGIDDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.267,"smiles":"CCC(=O)OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1","spectrum_id":"CCMSLIB00016217233","spectrum_index":5498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rhomotoxin","exact_mass":368.218,"inchikey":"VUMZHZYKXUYIHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.226,"smiles":"CC1(O)CC23CC(O)C4(O)C(C5OC5C4(C)C)C(C)(O)C2CCC1C3O","spectrum_id":"CCMSLIB00016217234","spectrum_index":5499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"903499-49-0","exact_mass":364.19,"inchikey":"OBWOSMGNXYUDFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.198,"smiles":"CCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O","spectrum_id":"CCMSLIB00016217235","spectrum_index":5500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pinafide","exact_mass":339.122,"inchikey":"GBOQUHPYCRYKGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.13,"smiles":"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1","spectrum_id":"CCMSLIB00016217236","spectrum_index":5501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-671818","exact_mass":423.183,"inchikey":"IDCKXHIGLKQWMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.191,"smiles":"Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N","spectrum_id":"CCMSLIB00016217237","spectrum_index":5502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clorotepine","exact_mass":344.111,"inchikey":"XRYLGRGAWQSVQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.119,"smiles":"CN1CCN(C2Cc3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016217238","spectrum_index":5503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bepridil","exact_mass":366.267,"inchikey":"UIEATEWHFDRYRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.275,"smiles":"CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1","spectrum_id":"CCMSLIB00016217239","spectrum_index":5504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetylmuramyl-L-alanyl-L-isoglutamine","exact_mass":492.207,"inchikey":"JLUXOCLCUOPGIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.215,"smiles":"CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N","spectrum_id":"CCMSLIB00016217240","spectrum_index":5505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.234,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.241,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016217241","spectrum_index":5506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2397732","exact_mass":536.201,"inchikey":"QFPGZAJRDFHPCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.209,"smiles":"N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)ncc3)CC2)C1","spectrum_id":"CCMSLIB00016217242","spectrum_index":5507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SGX-523","exact_mass":359.095,"inchikey":"BCZUAADEACICHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.103,"smiles":"Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1","spectrum_id":"CCMSLIB00016217243","spectrum_index":5508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Odalprofen","exact_mass":320.152,"inchikey":"YRSBGQIQVSGCJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.16,"smiles":"COC(=O)C(C)c1cc(C(c2ccccc2)n2ccnc2)ccc1","spectrum_id":"CCMSLIB00016217244","spectrum_index":5509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"promethazine","exact_mass":284.135,"inchikey":"PWWVAXIEGOYWEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.142,"smiles":"CC(CN1c2ccccc2Sc2ccccc21)N(C)C","spectrum_id":"CCMSLIB00016217245","spectrum_index":5510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1852469","exact_mass":365.156,"inchikey":"MXUKTKBOQPYUCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.164,"smiles":"CCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1","spectrum_id":"CCMSLIB00016217246","spectrum_index":5511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-7944","exact_mass":568.171,"inchikey":"JYCLPXSCZKCIMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.179,"smiles":"CCN1C(=O)c2ccccc2C1C(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1","spectrum_id":"CCMSLIB00016217248","spectrum_index":5512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131848-97-0","exact_mass":424.19,"inchikey":"QQKKPWJFHBFCTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.197,"smiles":"Cn1cc(C2=C(c3c4CC(CN)CCn4c4ccccc34)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016217249","spectrum_index":5513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4635","exact_mass":315.069,"inchikey":"NCWQLHHDGDXIJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.077,"smiles":"Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)nn2)cc(Cl)n1","spectrum_id":"CCMSLIB00016217250","spectrum_index":5514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prorenoate","exact_mass":372.23,"inchikey":"OHZWNMVYJJTNKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O","spectrum_id":"CCMSLIB00016217251","spectrum_index":5515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162957","exact_mass":631.087,"inchikey":"GUJNFFQBAOULFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.094,"smiles":"[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F","spectrum_id":"CCMSLIB00016217252","spectrum_index":5516},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162957","exact_mass":631.086,"inchikey":"GUJNFFQBAOULFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":654.076,"smiles":"[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F","spectrum_id":"CCMSLIB00016217253","spectrum_index":5517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emd-53998","exact_mass":425.141,"inchikey":"IZLRMTJLQCLMKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.149,"smiles":"COc1c(OC)cc(C(=O)N2CCCc3c2ccc(C2=NNC(=O)SC2C)c3)cc1","spectrum_id":"CCMSLIB00016217254","spectrum_index":5518},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisentide","exact_mass":445.167,"inchikey":"NSJYMFYVNWVGON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.157,"smiles":"COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1","spectrum_id":"CCMSLIB00016217256","spectrum_index":5519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxaprozin","exact_mass":293.105,"inchikey":"OFPXSFXSNFPTHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.113,"smiles":"O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1","spectrum_id":"CCMSLIB00016217257","spectrum_index":5520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fluticasone furoate","exact_mass":538.164,"inchikey":"XTULMSXFIHGYFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.171,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF","spectrum_id":"CCMSLIB00016217258","spectrum_index":5521},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mometasone furoate","exact_mass":520.142,"inchikey":"WOFMFGQZHJDGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.14,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl","spectrum_id":"CCMSLIB00016217259","spectrum_index":5522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mometasone furoate","exact_mass":520.142,"inchikey":"WOFMFGQZHJDGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.15,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl","spectrum_id":"CCMSLIB00016217260","spectrum_index":5523},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6088287","exact_mass":491.149,"inchikey":"GFDPTDDMIKEYAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.139,"smiles":"CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O","spectrum_id":"CCMSLIB00016217261","spectrum_index":5524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6088287","exact_mass":491.149,"inchikey":"GFDPTDDMIKEYAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.157,"smiles":"CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O","spectrum_id":"CCMSLIB00016217262","spectrum_index":5525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"127063-08-5","exact_mass":466.247,"inchikey":"KGAREWFAONZBOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.255,"smiles":"CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(CC(=O)O)cc1)c1ccc(C)cc1","spectrum_id":"CCMSLIB00016217263","spectrum_index":5526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"903499-49-0","exact_mass":364.19,"inchikey":"OBWOSMGNXYUDFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.198,"smiles":"CCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O","spectrum_id":"CCMSLIB00016217264","spectrum_index":5527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pinafide","exact_mass":339.121,"inchikey":"GBOQUHPYCRYKGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.129,"smiles":"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1","spectrum_id":"CCMSLIB00016217265","spectrum_index":5528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-671818","exact_mass":423.183,"inchikey":"IDCKXHIGLKQWMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.19,"smiles":"Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N","spectrum_id":"CCMSLIB00016217266","spectrum_index":5529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Odalprofen","exact_mass":320.152,"inchikey":"YRSBGQIQVSGCJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.16,"smiles":"COC(=O)C(C)c1cc(C(c2ccccc2)n2ccnc2)ccc1","spectrum_id":"CCMSLIB00016217267","spectrum_index":5530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-7944","exact_mass":568.172,"inchikey":"JYCLPXSCZKCIMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.18,"smiles":"CCN1C(=O)c2ccccc2C1C(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1","spectrum_id":"CCMSLIB00016217268","spectrum_index":5531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clorotepine","exact_mass":344.111,"inchikey":"XRYLGRGAWQSVQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.119,"smiles":"CN1CCN(C2Cc3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016217269","spectrum_index":5532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxaprozin","exact_mass":293.105,"inchikey":"OFPXSFXSNFPTHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.113,"smiles":"O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1","spectrum_id":"CCMSLIB00016217270","spectrum_index":5533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bepridil","exact_mass":366.267,"inchikey":"UIEATEWHFDRYRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.275,"smiles":"CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1","spectrum_id":"CCMSLIB00016217271","spectrum_index":5534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fluticasone furoate","exact_mass":538.164,"inchikey":"XTULMSXFIHGYFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.172,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF","spectrum_id":"CCMSLIB00016217272","spectrum_index":5535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetylmuramyl-L-alanyl-L-isoglutamine","exact_mass":492.206,"inchikey":"JLUXOCLCUOPGIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.214,"smiles":"CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N","spectrum_id":"CCMSLIB00016217273","spectrum_index":5536},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetylmuramyl-L-alanyl-L-isoglutamine","exact_mass":492.206,"inchikey":"JLUXOCLCUOPGIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.196,"smiles":"CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N","spectrum_id":"CCMSLIB00016217275","spectrum_index":5537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftezole","exact_mass":440.014,"inchikey":"DZMVCVMFETWNIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.021,"smiles":"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12","spectrum_id":"CCMSLIB00016217276","spectrum_index":5538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.233,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.24,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016217278","spectrum_index":5539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2397732","exact_mass":536.2,"inchikey":"QFPGZAJRDFHPCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.208,"smiles":"N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)ncc3)CC2)C1","spectrum_id":"CCMSLIB00016217279","spectrum_index":5540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SGX-523","exact_mass":359.095,"inchikey":"BCZUAADEACICHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.103,"smiles":"Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1","spectrum_id":"CCMSLIB00016217280","spectrum_index":5541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1852469","exact_mass":365.156,"inchikey":"MXUKTKBOQPYUCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.164,"smiles":"CCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1","spectrum_id":"CCMSLIB00016217281","spectrum_index":5542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131848-97-0","exact_mass":424.189,"inchikey":"QQKKPWJFHBFCTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.197,"smiles":"Cn1cc(C2=C(c3c4CC(CN)CCn4c4ccccc34)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016217283","spectrum_index":5543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4635","exact_mass":315.068,"inchikey":"NCWQLHHDGDXIJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.076,"smiles":"Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)nn2)cc(Cl)n1","spectrum_id":"CCMSLIB00016217284","spectrum_index":5544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prorenoate","exact_mass":372.23,"inchikey":"OHZWNMVYJJTNKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.237,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O","spectrum_id":"CCMSLIB00016217285","spectrum_index":5545},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"griseofulvin","exact_mass":352.071,"inchikey":"DDUHZTYCFQRHIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.061,"smiles":"COC1=CC(=O)CC(C)C12Oc1c(C2=O)c(OC)cc(OC)c1Cl","spectrum_id":"CCMSLIB00016217286","spectrum_index":5546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162957","exact_mass":631.086,"inchikey":"GUJNFFQBAOULFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.094,"smiles":"[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F","spectrum_id":"CCMSLIB00016217287","spectrum_index":5547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emd-53998","exact_mass":425.141,"inchikey":"IZLRMTJLQCLMKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.149,"smiles":"COc1c(OC)cc(C(=O)N2CCCc3c2ccc(C2=NNC(=O)SC2C)c3)cc1","spectrum_id":"CCMSLIB00016217288","spectrum_index":5548},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisentide","exact_mass":445.167,"inchikey":"NSJYMFYVNWVGON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.156,"smiles":"COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1","spectrum_id":"CCMSLIB00016217289","spectrum_index":5549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisentide","exact_mass":445.167,"inchikey":"NSJYMFYVNWVGON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.174,"smiles":"COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1","spectrum_id":"CCMSLIB00016217290","spectrum_index":5550},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mometasone furoate","exact_mass":520.141,"inchikey":"WOFMFGQZHJDGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.138,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl","spectrum_id":"CCMSLIB00016217291","spectrum_index":5551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mometasone furoate","exact_mass":520.141,"inchikey":"WOFMFGQZHJDGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.149,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl","spectrum_id":"CCMSLIB00016217292","spectrum_index":5552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6088287","exact_mass":491.15,"inchikey":"GFDPTDDMIKEYAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.158,"smiles":"CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O","spectrum_id":"CCMSLIB00016217293","spectrum_index":5553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"903499-49-0","exact_mass":364.19,"inchikey":"OBWOSMGNXYUDFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.198,"smiles":"CCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O","spectrum_id":"CCMSLIB00016217294","spectrum_index":5554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-671818","exact_mass":423.183,"inchikey":"IDCKXHIGLKQWMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.191,"smiles":"Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N","spectrum_id":"CCMSLIB00016217295","spectrum_index":5555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-7944","exact_mass":568.171,"inchikey":"JYCLPXSCZKCIMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.179,"smiles":"CCN1C(=O)c2ccccc2C1C(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1","spectrum_id":"CCMSLIB00016217296","spectrum_index":5556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clorotepine","exact_mass":344.112,"inchikey":"XRYLGRGAWQSVQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.12,"smiles":"CN1CCN(C2Cc3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016217297","spectrum_index":5557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bepridil","exact_mass":366.268,"inchikey":"UIEATEWHFDRYRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.276,"smiles":"CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1","spectrum_id":"CCMSLIB00016217298","spectrum_index":5558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fluticasone furoate","exact_mass":538.164,"inchikey":"XTULMSXFIHGYFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.172,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF","spectrum_id":"CCMSLIB00016217299","spectrum_index":5559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6088287","exact_mass":491.15,"inchikey":"GFDPTDDMIKEYAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.158,"smiles":"CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O","spectrum_id":"CCMSLIB00016217300","spectrum_index":5560},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetylmuramyl-L-alanyl-L-isoglutamine","exact_mass":492.206,"inchikey":"JLUXOCLCUOPGIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.196,"smiles":"CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N","spectrum_id":"CCMSLIB00016217301","spectrum_index":5561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetylmuramyl-L-alanyl-L-isoglutamine","exact_mass":492.206,"inchikey":"JLUXOCLCUOPGIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.214,"smiles":"CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N","spectrum_id":"CCMSLIB00016217302","spectrum_index":5562},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftezole","exact_mass":440.014,"inchikey":"DZMVCVMFETWNIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.004,"smiles":"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12","spectrum_id":"CCMSLIB00016217303","spectrum_index":5563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftezole","exact_mass":440.014,"inchikey":"DZMVCVMFETWNIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.022,"smiles":"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12","spectrum_id":"CCMSLIB00016217304","spectrum_index":5564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.233,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.241,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016217305","spectrum_index":5565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2397732","exact_mass":536.201,"inchikey":"QFPGZAJRDFHPCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.209,"smiles":"N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)ncc3)CC2)C1","spectrum_id":"CCMSLIB00016217306","spectrum_index":5566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pinafide","exact_mass":339.122,"inchikey":"GBOQUHPYCRYKGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.13,"smiles":"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1","spectrum_id":"CCMSLIB00016217307","spectrum_index":5567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SGX-523","exact_mass":359.096,"inchikey":"BCZUAADEACICHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.103,"smiles":"Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1","spectrum_id":"CCMSLIB00016217308","spectrum_index":5568},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4'-Demethylepipodophyllotoxin","exact_mass":400.116,"inchikey":"YVCVYCSAAZQOJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.106,"smiles":"COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O","spectrum_id":"CCMSLIB00016217309","spectrum_index":5569},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ginkgolide B","exact_mass":424.137,"inchikey":"SQOJOAFXDQDRGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.126,"smiles":"CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O","spectrum_id":"CCMSLIB00016217310","spectrum_index":5570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Odalprofen","exact_mass":320.152,"inchikey":"YRSBGQIQVSGCJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.16,"smiles":"COC(=O)C(C)c1cc(C(c2ccccc2)n2ccnc2)ccc1","spectrum_id":"CCMSLIB00016217311","spectrum_index":5571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"promethazine","exact_mass":284.135,"inchikey":"PWWVAXIEGOYWEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.143,"smiles":"CC(CN1c2ccccc2Sc2ccccc21)N(C)C","spectrum_id":"CCMSLIB00016217312","spectrum_index":5572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1852469","exact_mass":365.156,"inchikey":"MXUKTKBOQPYUCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.164,"smiles":"CCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1","spectrum_id":"CCMSLIB00016217313","spectrum_index":5573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131848-97-0","exact_mass":424.191,"inchikey":"QQKKPWJFHBFCTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.199,"smiles":"Cn1cc(C2=C(c3c4CC(CN)CCn4c4ccccc34)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016217315","spectrum_index":5574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prorenoate","exact_mass":372.23,"inchikey":"OHZWNMVYJJTNKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O","spectrum_id":"CCMSLIB00016217316","spectrum_index":5575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emd-53998","exact_mass":425.141,"inchikey":"IZLRMTJLQCLMKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.149,"smiles":"COc1c(OC)cc(C(=O)N2CCCc3c2ccc(C2=NNC(=O)SC2C)c3)cc1","spectrum_id":"CCMSLIB00016217318","spectrum_index":5576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162957","exact_mass":631.086,"inchikey":"GUJNFFQBAOULFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.094,"smiles":"[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F","spectrum_id":"CCMSLIB00016217319","spectrum_index":5577},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162957","exact_mass":631.086,"inchikey":"GUJNFFQBAOULFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":654.076,"smiles":"[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F","spectrum_id":"CCMSLIB00016217320","spectrum_index":5578},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisentide","exact_mass":445.167,"inchikey":"NSJYMFYVNWVGON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.157,"smiles":"COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1","spectrum_id":"CCMSLIB00016217321","spectrum_index":5579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisentide","exact_mass":445.167,"inchikey":"NSJYMFYVNWVGON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.175,"smiles":"COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1","spectrum_id":"CCMSLIB00016217322","spectrum_index":5580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxaprozin","exact_mass":293.106,"inchikey":"OFPXSFXSNFPTHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.113,"smiles":"O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1","spectrum_id":"CCMSLIB00016217323","spectrum_index":5581},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mometasone furoate","exact_mass":520.142,"inchikey":"WOFMFGQZHJDGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.139,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl","spectrum_id":"CCMSLIB00016217324","spectrum_index":5582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mometasone furoate","exact_mass":520.142,"inchikey":"WOFMFGQZHJDGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.15,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl","spectrum_id":"CCMSLIB00016217325","spectrum_index":5583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fludarabine phosphate","exact_mass":365.054,"inchikey":"GIUYCYHIANZCFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.061,"smiles":"Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc(F)n1","spectrum_id":"CCMSLIB00016217326","spectrum_index":5584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maribavir","exact_mass":375.075,"inchikey":"KJFBVJALEQWJBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.083,"smiles":"CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016217327","spectrum_index":5585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dovitinib","exact_mass":392.176,"inchikey":"PIQCTGMSNWUMAF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.184,"smiles":"CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1","spectrum_id":"CCMSLIB00016217328","spectrum_index":5586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"945966-46-1","exact_mass":364.09,"inchikey":"AZNHWXAFPBYFGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.098,"smiles":"CC1(C)Oc2c(ccc(NS(C)(=O)=O)c2)N(c2ccc(F)cc2)C1=O","spectrum_id":"CCMSLIB00016217329","spectrum_index":5587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icaritin","exact_mass":368.126,"inchikey":"TUUXBSASAQJECY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.134,"smiles":"COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1","spectrum_id":"CCMSLIB00016217330","spectrum_index":5588},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CETAMOLOL","exact_mass":310.19,"inchikey":"UWCBNAVPISMFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.179,"smiles":"CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016217331","spectrum_index":5589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CETAMOLOL","exact_mass":310.19,"inchikey":"UWCBNAVPISMFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.197,"smiles":"CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016217332","spectrum_index":5590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3086142","exact_mass":435.137,"inchikey":"FCMLNRFKIXVGKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.145,"smiles":"N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1","spectrum_id":"CCMSLIB00016217333","spectrum_index":5591},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3086142","exact_mass":435.137,"inchikey":"FCMLNRFKIXVGKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.101,"smiles":"N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1","spectrum_id":"CCMSLIB00016217334","spectrum_index":5592},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3086142","exact_mass":435.137,"inchikey":"FCMLNRFKIXVGKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.127,"smiles":"N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1","spectrum_id":"CCMSLIB00016217335","spectrum_index":5593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prazosin","exact_mass":383.159,"inchikey":"IENZQIKPVFGBNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.167,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1","spectrum_id":"CCMSLIB00016217337","spectrum_index":5594},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW-328267","exact_mass":482.215,"inchikey":"FLBKPDIBGNWXMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.205,"smiles":"CCn1nnc(C2OC(n3cnc4c(N)nc(NC(CO)Cc5ccccc5)nc43)C(O)C2O)n1","spectrum_id":"CCMSLIB00016217338","spectrum_index":5595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diaziquone","exact_mass":364.139,"inchikey":"WVYXNIXAMZOZFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.147,"smiles":"CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O","spectrum_id":"CCMSLIB00016217339","spectrum_index":5596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDORAMIN","exact_mass":347.2,"inchikey":"JXZZEXZZKAWDSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.207,"smiles":"O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016217341","spectrum_index":5597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG319","exact_mass":385.146,"inchikey":"KWRYMZHCQIOOEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.154,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1c(-c2ccccn2)nc2cc(F)ccc2c1","spectrum_id":"CCMSLIB00016217342","spectrum_index":5598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oracine","exact_mass":334.132,"inchikey":"LRHPCRBOMKRVOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.139,"smiles":"O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNCCO","spectrum_id":"CCMSLIB00016217343","spectrum_index":5599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163542","exact_mass":413.222,"inchikey":"UPFUQPWIXGWOTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.23,"smiles":"Cc1c(Cn2c(N3CCCC(C)(N)C3)cc3c2c(=O)n(C)c(=O)n3C)cc(F)cc1","spectrum_id":"CCMSLIB00016217344","spectrum_index":5600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HT6/7 antagonist 1","exact_mass":393.149,"inchikey":"FSSNYDKJFUMCDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.157,"smiles":"O=C1c2ccccc2C(=O)N1CCN1CCC(c2noc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016217345","spectrum_index":5601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162993","exact_mass":360.105,"inchikey":"PYGGUGPYCVSZRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.112,"smiles":"CCN1C(=O)CN2CCOC2(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016217346","spectrum_index":5602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarizotan","exact_mass":348.164,"inchikey":"HKFMQJUJWSFOLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.172,"smiles":"Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1","spectrum_id":"CCMSLIB00016217347","spectrum_index":5603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163327","exact_mass":439.238,"inchikey":"WYLGPSKDKWLMEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.246,"smiles":"c1ccc(-c2cc(OCCCN3CCN(c4ccccn4)CC3)nn2-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016217349","spectrum_index":5604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3524159","exact_mass":479.242,"inchikey":"XTTPIUANRKXBOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.25,"smiles":"Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O","spectrum_id":"CCMSLIB00016217350","spectrum_index":5605},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3524159","exact_mass":479.242,"inchikey":"XTTPIUANRKXBOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.232,"smiles":"Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O","spectrum_id":"CCMSLIB00016217351","spectrum_index":5606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Laquinimod","exact_mass":356.093,"inchikey":"GKWPCEFFIHSJOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.101,"smiles":"CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1","spectrum_id":"CCMSLIB00016217352","spectrum_index":5607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13527801","exact_mass":446.207,"inchikey":"BQTPUSMHSRFVFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.215,"smiles":"Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016217354","spectrum_index":5608},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13527801","exact_mass":446.207,"inchikey":"BQTPUSMHSRFVFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.197,"smiles":"Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016217355","spectrum_index":5609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butoconazole","exact_mass":410.018,"inchikey":"SWLMUYACZKCSHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.026,"smiles":"Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1","spectrum_id":"CCMSLIB00016217356","spectrum_index":5610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firategrast","exact_mass":499.18,"inchikey":"YLFZHHDVRSYTKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.188,"smiles":"CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1","spectrum_id":"CCMSLIB00016217357","spectrum_index":5611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL289839","exact_mass":419.189,"inchikey":"ZPORBGGQIAIHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.197,"smiles":"O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217358","spectrum_index":5612},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL289839","exact_mass":419.189,"inchikey":"ZPORBGGQIAIHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.153,"smiles":"O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217360","spectrum_index":5613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talnetant","exact_mass":382.169,"inchikey":"BIAVGWDGIJKWRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.176,"smiles":"CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1","spectrum_id":"CCMSLIB00016217361","spectrum_index":5614},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1024033-43-9","exact_mass":419.224,"inchikey":"NCDZABJPWMBMIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.214,"smiles":"CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCCC(CC(=O)O)C2)n1","spectrum_id":"CCMSLIB00016217362","spectrum_index":5615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1024033-43-9","exact_mass":419.224,"inchikey":"NCDZABJPWMBMIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.232,"smiles":"CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCCC(CC(=O)O)C2)n1","spectrum_id":"CCMSLIB00016217363","spectrum_index":5616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fenofibrate","exact_mass":360.113,"inchikey":"YMTINGFKWWXKFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.121,"smiles":"CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016217364","spectrum_index":5617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLORSULON","exact_mass":378.909,"inchikey":"QOVTVIYTBRHADL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.916,"smiles":"Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(C(Cl)=C(Cl)Cl)c1","spectrum_id":"CCMSLIB00016217365","spectrum_index":5618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"reserpine","exact_mass":608.275,"inchikey":"QEVHRUUCFGRFIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.283,"smiles":"COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1c(cc(OC)cc1)[nH]4","spectrum_id":"CCMSLIB00016217366","spectrum_index":5619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CETAMOLOL","exact_mass":310.196,"inchikey":"UWCBNAVPISMFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.204,"smiles":"CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016217367","spectrum_index":5620},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CETAMOLOL","exact_mass":310.196,"inchikey":"UWCBNAVPISMFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.186,"smiles":"CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016217368","spectrum_index":5621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fenofibrate","exact_mass":360.114,"inchikey":"YMTINGFKWWXKFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.122,"smiles":"CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016217369","spectrum_index":5622},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IDARUBICIN","exact_mass":497.176,"inchikey":"XDXDZDZNSLXDNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.165,"smiles":"CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1","spectrum_id":"CCMSLIB00016217370","spectrum_index":5623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3524159","exact_mass":479.251,"inchikey":"XTTPIUANRKXBOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.258,"smiles":"Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O","spectrum_id":"CCMSLIB00016217372","spectrum_index":5624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firategrast","exact_mass":499.189,"inchikey":"YLFZHHDVRSYTKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.197,"smiles":"CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1","spectrum_id":"CCMSLIB00016217373","spectrum_index":5625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delpazolid","exact_mass":308.129,"inchikey":"QLUWQAFDTNAYPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.136,"smiles":"CN1CCN(c2c(F)cc(N3CC(CO)OC3=O)cc2)C=N1","spectrum_id":"CCMSLIB00016217374","spectrum_index":5626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fludarabine phosphate","exact_mass":365.054,"inchikey":"GIUYCYHIANZCFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.062,"smiles":"Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc(F)n1","spectrum_id":"CCMSLIB00016217375","spectrum_index":5627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prazosin","exact_mass":383.16,"inchikey":"IENZQIKPVFGBNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.168,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1","spectrum_id":"CCMSLIB00016217376","spectrum_index":5628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maribavir","exact_mass":375.076,"inchikey":"KJFBVJALEQWJBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.084,"smiles":"CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016217377","spectrum_index":5629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"reserpine","exact_mass":608.273,"inchikey":"QEVHRUUCFGRFIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.281,"smiles":"COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1c(cc(OC)cc1)[nH]4","spectrum_id":"CCMSLIB00016217378","spectrum_index":5630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"945966-46-1","exact_mass":364.09,"inchikey":"AZNHWXAFPBYFGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.098,"smiles":"CC1(C)Oc2c(ccc(NS(C)(=O)=O)c2)N(c2ccc(F)cc2)C1=O","spectrum_id":"CCMSLIB00016217379","spectrum_index":5631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CETAMOLOL","exact_mass":310.19,"inchikey":"UWCBNAVPISMFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.198,"smiles":"CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016217380","spectrum_index":5632},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CETAMOLOL","exact_mass":310.19,"inchikey":"UWCBNAVPISMFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.18,"smiles":"CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016217381","spectrum_index":5633},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3086142","exact_mass":435.138,"inchikey":"FCMLNRFKIXVGKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.128,"smiles":"N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1","spectrum_id":"CCMSLIB00016217382","spectrum_index":5634},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3086142","exact_mass":435.138,"inchikey":"FCMLNRFKIXVGKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.102,"smiles":"N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1","spectrum_id":"CCMSLIB00016217383","spectrum_index":5635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3086142","exact_mass":435.138,"inchikey":"FCMLNRFKIXVGKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.146,"smiles":"N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1","spectrum_id":"CCMSLIB00016217384","spectrum_index":5636},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW-328267","exact_mass":482.214,"inchikey":"FLBKPDIBGNWXMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.204,"smiles":"CCn1nnc(C2OC(n3cnc4c(N)nc(NC(CO)Cc5ccccc5)nc43)C(O)C2O)n1","spectrum_id":"CCMSLIB00016217385","spectrum_index":5637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dovitinib","exact_mass":392.177,"inchikey":"PIQCTGMSNWUMAF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.184,"smiles":"CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1","spectrum_id":"CCMSLIB00016217386","spectrum_index":5638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDORAMIN","exact_mass":347.2,"inchikey":"JXZZEXZZKAWDSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.208,"smiles":"O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016217387","spectrum_index":5639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG319","exact_mass":385.146,"inchikey":"KWRYMZHCQIOOEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.154,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1c(-c2ccccn2)nc2cc(F)ccc2c1","spectrum_id":"CCMSLIB00016217388","spectrum_index":5640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163542","exact_mass":413.223,"inchikey":"UPFUQPWIXGWOTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.231,"smiles":"Cc1c(Cn2c(N3CCCC(C)(N)C3)cc3c2c(=O)n(C)c(=O)n3C)cc(F)cc1","spectrum_id":"CCMSLIB00016217389","spectrum_index":5641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HT6/7 antagonist 1","exact_mass":393.149,"inchikey":"FSSNYDKJFUMCDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.157,"smiles":"O=C1c2ccccc2C(=O)N1CCN1CCC(c2noc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016217390","spectrum_index":5642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarizotan","exact_mass":348.164,"inchikey":"HKFMQJUJWSFOLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.172,"smiles":"Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1","spectrum_id":"CCMSLIB00016217391","spectrum_index":5643},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IDARUBICIN","exact_mass":497.169,"inchikey":"XDXDZDZNSLXDNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.159,"smiles":"CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1","spectrum_id":"CCMSLIB00016217392","spectrum_index":5644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163327","exact_mass":439.238,"inchikey":"WYLGPSKDKWLMEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.246,"smiles":"c1ccc(-c2cc(OCCCN3CCN(c4ccccn4)CC3)nn2-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016217393","spectrum_index":5645},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3524159","exact_mass":479.241,"inchikey":"XTTPIUANRKXBOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.231,"smiles":"Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O","spectrum_id":"CCMSLIB00016217394","spectrum_index":5646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3524159","exact_mass":479.241,"inchikey":"XTTPIUANRKXBOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.249,"smiles":"Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O","spectrum_id":"CCMSLIB00016217395","spectrum_index":5647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Laquinimod","exact_mass":356.093,"inchikey":"GKWPCEFFIHSJOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.1,"smiles":"CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1","spectrum_id":"CCMSLIB00016217396","spectrum_index":5648},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Laquinimod","exact_mass":356.093,"inchikey":"GKWPCEFFIHSJOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.082,"smiles":"CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1","spectrum_id":"CCMSLIB00016217397","spectrum_index":5649},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13527801","exact_mass":446.207,"inchikey":"BQTPUSMHSRFVFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.197,"smiles":"Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016217398","spectrum_index":5650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13527801","exact_mass":446.207,"inchikey":"BQTPUSMHSRFVFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.215,"smiles":"Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016217399","spectrum_index":5651},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13527801","exact_mass":446.207,"inchikey":"BQTPUSMHSRFVFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.171,"smiles":"Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016217400","spectrum_index":5652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butoconazole","exact_mass":410.018,"inchikey":"SWLMUYACZKCSHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.026,"smiles":"Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1","spectrum_id":"CCMSLIB00016217401","spectrum_index":5653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firategrast","exact_mass":499.181,"inchikey":"YLFZHHDVRSYTKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.189,"smiles":"CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1","spectrum_id":"CCMSLIB00016217402","spectrum_index":5654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL289839","exact_mass":419.189,"inchikey":"ZPORBGGQIAIHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.196,"smiles":"O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217403","spectrum_index":5655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talnetant","exact_mass":382.169,"inchikey":"BIAVGWDGIJKWRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.177,"smiles":"CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1","spectrum_id":"CCMSLIB00016217405","spectrum_index":5656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1024033-43-9","exact_mass":419.224,"inchikey":"NCDZABJPWMBMIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.232,"smiles":"CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCCC(CC(=O)O)C2)n1","spectrum_id":"CCMSLIB00016217407","spectrum_index":5657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icaritin","exact_mass":368.126,"inchikey":"TUUXBSASAQJECY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.134,"smiles":"COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1","spectrum_id":"CCMSLIB00016217408","spectrum_index":5658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fenofibrate","exact_mass":360.113,"inchikey":"YMTINGFKWWXKFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.121,"smiles":"CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016217409","spectrum_index":5659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delpazolid","exact_mass":308.124,"inchikey":"QLUWQAFDTNAYPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.132,"smiles":"CN1CCN(c2c(F)cc(N3CC(CO)OC3=O)cc2)C=N1","spectrum_id":"CCMSLIB00016217410","spectrum_index":5660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pramiracetam","exact_mass":269.21,"inchikey":"ZULJGOSFKWFVRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.218,"smiles":"CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C","spectrum_id":"CCMSLIB00016217411","spectrum_index":5661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelarabine","exact_mass":297.108,"inchikey":"IXOXBSCIXZEQEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.115,"smiles":"COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1","spectrum_id":"CCMSLIB00016217412","spectrum_index":5662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMD-070","exact_mass":349.227,"inchikey":"WVLHHLRVNDMIAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.235,"smiles":"NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2c1nccc2","spectrum_id":"CCMSLIB00016217413","spectrum_index":5663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dofetilide","exact_mass":441.14,"inchikey":"IXTMWRCNAAVVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.147,"smiles":"CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016217414","spectrum_index":5664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pincainide","exact_mass":260.189,"inchikey":"RJOUHGWLHPOQSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.197,"smiles":"Cc1c(NC(=O)CN2CCCCCC2)c(C)ccc1","spectrum_id":"CCMSLIB00016217415","spectrum_index":5665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dinaciclib","exact_mass":396.228,"inchikey":"PIMQWRZWLQKKBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.236,"smiles":"CCc1c2nc(N3CCCCC3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1","spectrum_id":"CCMSLIB00016217416","spectrum_index":5666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Decernotinib","exact_mass":392.158,"inchikey":"ASUGUQWIHMTFJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.165,"smiles":"CCC(C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F","spectrum_id":"CCMSLIB00016217417","spectrum_index":5667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setoperone","exact_mass":401.158,"inchikey":"RBGAHDDQSRBDOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.166,"smiles":"Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c(=O)n2CCSc2n1","spectrum_id":"CCMSLIB00016217418","spectrum_index":5668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-28326","exact_mass":421.273,"inchikey":"BESKMDLUOAVUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.281,"smiles":"CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C","spectrum_id":"CCMSLIB00016217419","spectrum_index":5669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZATOSETRON","exact_mass":348.161,"inchikey":"SPKBYQZELVEOLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.168,"smiles":"CN1C2CCC1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2","spectrum_id":"CCMSLIB00016217420","spectrum_index":5670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fesoterodine","exact_mass":411.277,"inchikey":"DCCSDBARQIPTGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.285,"smiles":"CC(C)C(=O)Oc1c(C(CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1","spectrum_id":"CCMSLIB00016217421","spectrum_index":5671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idalopirdine","exact_mass":398.142,"inchikey":"YBAWYTYNMZWMMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.15,"smiles":"Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2","spectrum_id":"CCMSLIB00016217422","spectrum_index":5672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sigma-LIGAND-1","exact_mass":435.241,"inchikey":"RFUIYSLMVBVREF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.249,"smiles":"Cc1c(-c2ccccc2)oc2c(cc(OCCCCCCN3CCC(O)CC3)cc2)c1=O","spectrum_id":"CCMSLIB00016217423","spectrum_index":5673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tioconazole","exact_mass":385.982,"inchikey":"QXHHHPZILQDDPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.99,"smiles":"Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1","spectrum_id":"CCMSLIB00016217424","spectrum_index":5674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLOTICASONE PROPIONATE","exact_mass":516.155,"inchikey":"MVLBCBPGBUAVJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.163,"smiles":"CCC(=O)OC1(C(=O)SCCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016217425","spectrum_index":5675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Florifenine","exact_mass":429.167,"inchikey":"DQOYUDHAZMAVLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.175,"smiles":"O=C(OCCN1CCCC1)c1ccccc1Nc1c2ccc(C(F)(F)F)cc2ncc1","spectrum_id":"CCMSLIB00016217426","spectrum_index":5676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TALIBEGRON","exact_mass":315.147,"inchikey":"SRBPKVWITYPHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.155,"smiles":"O=C(O)Cc1ccc(OCCNCC(O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016217427","spectrum_index":5677},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TALIBEGRON","exact_mass":315.147,"inchikey":"SRBPKVWITYPHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.144,"smiles":"O=C(O)Cc1ccc(OCCNCC(O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016217428","spectrum_index":5678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bendacalol","exact_mass":373.152,"inchikey":"JMVGSDHINNGCAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.16,"smiles":"OC(CNCC(O)C1COc2ccccc2O1)C1COc2ccccc2O1","spectrum_id":"CCMSLIB00016217429","spectrum_index":5679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-BW2UI9E52F","exact_mass":366.079,"inchikey":"VEJLWJSERUNEJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.086,"smiles":"COc1cc(-c2c3nc[nH]c(=O)n3nc2)ccc1[S+]([O-])c1ccccc1","spectrum_id":"CCMSLIB00016217430","spectrum_index":5680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-194449","exact_mass":544.13,"inchikey":"FUKHGCVTMAEHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.137,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016217432","spectrum_index":5681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CS-0777","exact_mass":342.231,"inchikey":"YXEQXPNSBUIRDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.239,"smiles":"Cc1ccc(CCCC(=O)c2ccc(CCC(C)(N)CO)n2C)cc1","spectrum_id":"CCMSLIB00016217433","spectrum_index":5682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dienogest","exact_mass":311.189,"inchikey":"AZFLJNIPTRTECV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N","spectrum_id":"CCMSLIB00016217435","spectrum_index":5683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DROXINAVIR","exact_mass":533.395,"inchikey":"ICOKEKQSBZSLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.403,"smiles":"CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016217436","spectrum_index":5684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL159363","exact_mass":430.31,"inchikey":"FAFPTRSSYYJGEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.318,"smiles":"Cc1cc(N2CCN(CCc3c(C)n4CCCc5c4c3cc(CC(C)C)c5)CC2)ncc1","spectrum_id":"CCMSLIB00016217437","spectrum_index":5685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Panomifene","exact_mass":427.176,"inchikey":"MHXVDXXARZCVRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.184,"smiles":"OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016217438","spectrum_index":5686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENZOXEPINE DERIVATIVES","exact_mass":335.048,"inchikey":"XYCKKTSSQCRVRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.056,"smiles":"CC1(C)C=C(c2cccc[n+]2[O-])c2cc(Cl)c(Cl)cc2OC1","spectrum_id":"CCMSLIB00016217440","spectrum_index":5687},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelivaptan","exact_mass":629.16,"inchikey":"NJXZWIIMWNEOGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":652.15,"smiles":"COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016217441","spectrum_index":5688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelivaptan","exact_mass":629.16,"inchikey":"NJXZWIIMWNEOGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":630.168,"smiles":"COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016217442","spectrum_index":5689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Loteprednol etabonate","exact_mass":466.176,"inchikey":"DMKSVUSAATWOCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.184,"smiles":"CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016217443","spectrum_index":5690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivacaftor","exact_mass":392.21,"inchikey":"PURKAOJPTOLRMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016217444","spectrum_index":5691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162725","exact_mass":498.157,"inchikey":"DCZBAZPSPKOTOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.165,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cc4ccccc4cc3)n2)CC1","spectrum_id":"CCMSLIB00016217445","spectrum_index":5692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dofetilide","exact_mass":441.148,"inchikey":"IXTMWRCNAAVVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.156,"smiles":"CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016217447","spectrum_index":5693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLOTICASONE PROPIONATE","exact_mass":516.16,"inchikey":"MVLBCBPGBUAVJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.167,"smiles":"CCC(=O)OC1(C(=O)SCCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016217448","spectrum_index":5694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162725","exact_mass":498.163,"inchikey":"DCZBAZPSPKOTOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.171,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cc4ccccc4cc3)n2)CC1","spectrum_id":"CCMSLIB00016217449","spectrum_index":5695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL159363","exact_mass":430.317,"inchikey":"FAFPTRSSYYJGEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.325,"smiles":"Cc1cc(N2CCN(CCc3c(C)n4CCCc5c4c3cc(CC(C)C)c5)CC2)ncc1","spectrum_id":"CCMSLIB00016217450","spectrum_index":5696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Florifenine","exact_mass":429.175,"inchikey":"DQOYUDHAZMAVLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.183,"smiles":"O=C(OCCN1CCCC1)c1ccccc1Nc1c2ccc(C(F)(F)F)cc2ncc1","spectrum_id":"CCMSLIB00016217451","spectrum_index":5697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-194449","exact_mass":544.131,"inchikey":"FUKHGCVTMAEHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.138,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016217453","spectrum_index":5698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DROXINAVIR","exact_mass":533.398,"inchikey":"ICOKEKQSBZSLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.406,"smiles":"CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016217454","spectrum_index":5699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Panomifene","exact_mass":427.184,"inchikey":"MHXVDXXARZCVRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.192,"smiles":"OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016217455","spectrum_index":5700},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelivaptan","exact_mass":629.154,"inchikey":"NJXZWIIMWNEOGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":652.144,"smiles":"COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016217456","spectrum_index":5701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelivaptan","exact_mass":629.154,"inchikey":"NJXZWIIMWNEOGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":630.162,"smiles":"COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016217457","spectrum_index":5702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Loteprednol etabonate","exact_mass":466.183,"inchikey":"DMKSVUSAATWOCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.191,"smiles":"CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016217458","spectrum_index":5703},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Loteprednol etabonate","exact_mass":466.183,"inchikey":"DMKSVUSAATWOCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.181,"smiles":"CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016217459","spectrum_index":5704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZATOSETRON","exact_mass":348.164,"inchikey":"SPKBYQZELVEOLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.172,"smiles":"CN1C2CCC1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2","spectrum_id":"CCMSLIB00016217460","spectrum_index":5705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelarabine","exact_mass":297.107,"inchikey":"IXOXBSCIXZEQEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.115,"smiles":"COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1","spectrum_id":"CCMSLIB00016217461","spectrum_index":5706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dofetilide","exact_mass":441.139,"inchikey":"IXTMWRCNAAVVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.147,"smiles":"CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016217462","spectrum_index":5707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dinaciclib","exact_mass":396.228,"inchikey":"PIMQWRZWLQKKBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.236,"smiles":"CCc1c2nc(N3CCCCC3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1","spectrum_id":"CCMSLIB00016217463","spectrum_index":5708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Decernotinib","exact_mass":392.158,"inchikey":"ASUGUQWIHMTFJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.165,"smiles":"CCC(C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F","spectrum_id":"CCMSLIB00016217464","spectrum_index":5709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bendacalol","exact_mass":373.153,"inchikey":"JMVGSDHINNGCAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.161,"smiles":"OC(CNCC(O)C1COc2ccccc2O1)C1COc2ccccc2O1","spectrum_id":"CCMSLIB00016217465","spectrum_index":5710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fesoterodine","exact_mass":411.278,"inchikey":"DCCSDBARQIPTGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.286,"smiles":"CC(C)C(=O)Oc1c(C(CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1","spectrum_id":"CCMSLIB00016217466","spectrum_index":5711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CS-0777","exact_mass":342.231,"inchikey":"YXEQXPNSBUIRDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.239,"smiles":"Cc1ccc(CCCC(=O)c2ccc(CCC(C)(N)CO)n2C)cc1","spectrum_id":"CCMSLIB00016217467","spectrum_index":5712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idalopirdine","exact_mass":398.142,"inchikey":"YBAWYTYNMZWMMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.15,"smiles":"Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2","spectrum_id":"CCMSLIB00016217468","spectrum_index":5713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tioconazole","exact_mass":385.981,"inchikey":"QXHHHPZILQDDPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.989,"smiles":"Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1","spectrum_id":"CCMSLIB00016217469","spectrum_index":5714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL159363","exact_mass":430.31,"inchikey":"FAFPTRSSYYJGEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.318,"smiles":"Cc1cc(N2CCN(CCc3c(C)n4CCCc5c4c3cc(CC(C)C)c5)CC2)ncc1","spectrum_id":"CCMSLIB00016217470","spectrum_index":5715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Loteprednol etabonate","exact_mass":466.175,"inchikey":"DMKSVUSAATWOCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.183,"smiles":"CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016217471","spectrum_index":5716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLOTICASONE PROPIONATE","exact_mass":516.155,"inchikey":"MVLBCBPGBUAVJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.163,"smiles":"CCC(=O)OC1(C(=O)SCCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016217472","spectrum_index":5717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162725","exact_mass":498.158,"inchikey":"DCZBAZPSPKOTOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.166,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cc4ccccc4cc3)n2)CC1","spectrum_id":"CCMSLIB00016217473","spectrum_index":5718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Florifenine","exact_mass":429.166,"inchikey":"DQOYUDHAZMAVLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.174,"smiles":"O=C(OCCN1CCCC1)c1ccccc1Nc1c2ccc(C(F)(F)F)cc2ncc1","spectrum_id":"CCMSLIB00016217474","spectrum_index":5719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TALIBEGRON","exact_mass":315.147,"inchikey":"SRBPKVWITYPHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.155,"smiles":"O=C(O)Cc1ccc(OCCNCC(O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016217475","spectrum_index":5720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-28326","exact_mass":421.273,"inchikey":"BESKMDLUOAVUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.281,"smiles":"CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C","spectrum_id":"CCMSLIB00016217476","spectrum_index":5721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-BW2UI9E52F","exact_mass":366.078,"inchikey":"VEJLWJSERUNEJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.086,"smiles":"COc1cc(-c2c3nc[nH]c(=O)n3nc2)ccc1[S+]([O-])c1ccccc1","spectrum_id":"CCMSLIB00016217477","spectrum_index":5722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-194449","exact_mass":544.129,"inchikey":"FUKHGCVTMAEHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.137,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016217478","spectrum_index":5723},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-194449","exact_mass":544.129,"inchikey":"FUKHGCVTMAEHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.119,"smiles":"CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1","spectrum_id":"CCMSLIB00016217479","spectrum_index":5724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dienogest","exact_mass":311.189,"inchikey":"AZFLJNIPTRTECV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.196,"smiles":"CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N","spectrum_id":"CCMSLIB00016217480","spectrum_index":5725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DROXINAVIR","exact_mass":533.394,"inchikey":"ICOKEKQSBZSLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.402,"smiles":"CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016217481","spectrum_index":5726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sigma-LIGAND-1","exact_mass":435.241,"inchikey":"RFUIYSLMVBVREF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.249,"smiles":"Cc1c(-c2ccccc2)oc2c(cc(OCCCCCCN3CCC(O)CC3)cc2)c1=O","spectrum_id":"CCMSLIB00016217482","spectrum_index":5727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Panomifene","exact_mass":427.177,"inchikey":"MHXVDXXARZCVRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.184,"smiles":"OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016217483","spectrum_index":5728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENZOXEPINE DERIVATIVES","exact_mass":335.048,"inchikey":"XYCKKTSSQCRVRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.056,"smiles":"CC1(C)C=C(c2cccc[n+]2[O-])c2cc(Cl)c(Cl)cc2OC1","spectrum_id":"CCMSLIB00016217484","spectrum_index":5729},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENZOXEPINE DERIVATIVES","exact_mass":335.048,"inchikey":"XYCKKTSSQCRVRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.038,"smiles":"CC1(C)C=C(c2cccc[n+]2[O-])c2cc(Cl)c(Cl)cc2OC1","spectrum_id":"CCMSLIB00016217485","spectrum_index":5730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelivaptan","exact_mass":629.16,"inchikey":"NJXZWIIMWNEOGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":630.168,"smiles":"COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016217486","spectrum_index":5731},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelivaptan","exact_mass":629.16,"inchikey":"NJXZWIIMWNEOGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":652.15,"smiles":"COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016217487","spectrum_index":5732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivacaftor","exact_mass":392.21,"inchikey":"PURKAOJPTOLRMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016217488","spectrum_index":5733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ametantrone","exact_mass":412.211,"inchikey":"FFGSXKJJVBXWCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.219,"smiles":"O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12","spectrum_id":"CCMSLIB00016217489","spectrum_index":5734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pioglitazone","exact_mass":356.119,"inchikey":"HYAFETHFCAUJAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.127,"smiles":"CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016217490","spectrum_index":5735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butacaine","exact_mass":306.231,"inchikey":"HQFWVSGBVLEQGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.238,"smiles":"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217491","spectrum_index":5736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butamirate","exact_mass":307.215,"inchikey":"DDVUMDPCZWBYRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.223,"smiles":"CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1","spectrum_id":"CCMSLIB00016217492","spectrum_index":5737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5F3YJ6HQ2J","exact_mass":420.101,"inchikey":"QLVXLDYLQRPQFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.109,"smiles":"CC(=O)c1c(OC(C)C)ccc(C(=O)Nc2cc(Cl)c3CCNCc3c2Cl)c1","spectrum_id":"CCMSLIB00016217493","spectrum_index":5738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacritinib","exact_mass":472.247,"inchikey":"HWXVIOGONBBTBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.255,"smiles":"C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1","spectrum_id":"CCMSLIB00016217494","spectrum_index":5739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sertraline","exact_mass":305.074,"inchikey":"VGKDLMBJGBXTGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.082,"smiles":"CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016217495","spectrum_index":5740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"628690-75-5","exact_mass":407.124,"inchikey":"SJMMDWXJSSJHOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.132,"smiles":"CC(C)(O)c1c(F)c2ncc(-c3cc(-c4c(C#N)cc(F)cc4)c(F)cc3)n2cc1","spectrum_id":"CCMSLIB00016217496","spectrum_index":5741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2874455","exact_mass":443.092,"inchikey":"GKJCVYLDJWTWQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.1,"smiles":"CC(Oc1cc2c(cc1)[nH]nc2C=Cc1cn(CCO)nc1)c1c(Cl)cncc1Cl","spectrum_id":"CCMSLIB00016217497","spectrum_index":5742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zomepirac","exact_mass":291.066,"inchikey":"ZXVNMYWKKDOREA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.074,"smiles":"Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1","spectrum_id":"CCMSLIB00016217498","spectrum_index":5743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanoxerine","exact_mass":450.248,"inchikey":"NAUWTFJOPJWYOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.256,"smiles":"Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016217499","spectrum_index":5744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPL-100","exact_mass":624.299,"inchikey":"QAHLFXYLXBBCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.307,"smiles":"COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217500","spectrum_index":5745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linrodostat","exact_mass":410.156,"inchikey":"KRTIYQIPSAGSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.164,"smiles":"CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1","spectrum_id":"CCMSLIB00016217501","spectrum_index":5746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Afurolol","exact_mass":279.147,"inchikey":"NFXPPCYKSAAUMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.155,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1C(=O)OC2","spectrum_id":"CCMSLIB00016217502","spectrum_index":5747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GANDOTINIB","exact_mass":469.18,"inchikey":"SQSZANZGUXWJEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.188,"smiles":"Cc1cc(Nc2nn3c(Cc4c(F)cc(Cl)cc4)c(C)nc3c(CN3CCOCC3)c2)n[nH]1","spectrum_id":"CCMSLIB00016217503","spectrum_index":5748},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipragliflozin","exact_mass":404.11,"inchikey":"AHFWIQIYAXSLBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.1,"smiles":"OCC1OC(c2cc(Cc3cc4ccccc4s3)c(F)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016217504","spectrum_index":5749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lestaurtinib","exact_mass":439.154,"inchikey":"UIARLYUEJFELEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.161,"smiles":"CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31","spectrum_id":"CCMSLIB00016217505","spectrum_index":5750},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lestaurtinib","exact_mass":439.153,"inchikey":"UIARLYUEJFELEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.143,"smiles":"CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31","spectrum_id":"CCMSLIB00016217506","spectrum_index":5751},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLORDIPINE","exact_mass":510.234,"inchikey":"RSXGUJLKWYUPMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.224,"smiles":"CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F","spectrum_id":"CCMSLIB00016217507","spectrum_index":5752},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLORDIPINE","exact_mass":510.234,"inchikey":"RSXGUJLKWYUPMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.198,"smiles":"CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F","spectrum_id":"CCMSLIB00016217508","spectrum_index":5753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLORDIPINE","exact_mass":510.234,"inchikey":"RSXGUJLKWYUPMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.242,"smiles":"CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F","spectrum_id":"CCMSLIB00016217509","spectrum_index":5754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itriglumide","exact_mass":526.284,"inchikey":"MFOOVZCXWVAWOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.291,"smiles":"Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1","spectrum_id":"CCMSLIB00016217510","spectrum_index":5755},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itriglumide","exact_mass":526.284,"inchikey":"MFOOVZCXWVAWOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.273,"smiles":"Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1","spectrum_id":"CCMSLIB00016217511","spectrum_index":5756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.289,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.297,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016217512","spectrum_index":5757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eab318","exact_mass":333.028,"inchikey":"IJESEVVUJRTURR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.036,"smiles":"NC(Cc1nc2c(ccc(Cl)c2)n1CP(=O)(O)O)C(=O)O","spectrum_id":"CCMSLIB00016217514","spectrum_index":5758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ametantrone","exact_mass":412.211,"inchikey":"FFGSXKJJVBXWCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.219,"smiles":"O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12","spectrum_id":"CCMSLIB00016217515","spectrum_index":5759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Afurolol","exact_mass":279.147,"inchikey":"NFXPPCYKSAAUMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.155,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1C(=O)OC2","spectrum_id":"CCMSLIB00016217516","spectrum_index":5760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butacaine","exact_mass":306.231,"inchikey":"HQFWVSGBVLEQGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.239,"smiles":"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217517","spectrum_index":5761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butamirate","exact_mass":307.215,"inchikey":"DDVUMDPCZWBYRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.223,"smiles":"CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1","spectrum_id":"CCMSLIB00016217518","spectrum_index":5762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GANDOTINIB","exact_mass":469.18,"inchikey":"SQSZANZGUXWJEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.188,"smiles":"Cc1cc(Nc2nn3c(Cc4c(F)cc(Cl)cc4)c(C)nc3c(CN3CCOCC3)c2)n[nH]1","spectrum_id":"CCMSLIB00016217519","spectrum_index":5763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5F3YJ6HQ2J","exact_mass":420.102,"inchikey":"QLVXLDYLQRPQFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.11,"smiles":"CC(=O)c1c(OC(C)C)ccc(C(=O)Nc2cc(Cl)c3CCNCc3c2Cl)c1","spectrum_id":"CCMSLIB00016217520","spectrum_index":5764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacritinib","exact_mass":472.248,"inchikey":"HWXVIOGONBBTBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.256,"smiles":"C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1","spectrum_id":"CCMSLIB00016217521","spectrum_index":5765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sertraline","exact_mass":305.074,"inchikey":"VGKDLMBJGBXTGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.082,"smiles":"CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016217522","spectrum_index":5766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"628690-75-5","exact_mass":407.125,"inchikey":"SJMMDWXJSSJHOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.133,"smiles":"CC(C)(O)c1c(F)c2ncc(-c3cc(-c4c(C#N)cc(F)cc4)c(F)cc3)n2cc1","spectrum_id":"CCMSLIB00016217523","spectrum_index":5767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2874455","exact_mass":443.092,"inchikey":"GKJCVYLDJWTWQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.1,"smiles":"CC(Oc1cc2c(cc1)[nH]nc2C=Cc1cn(CCO)nc1)c1c(Cl)cncc1Cl","spectrum_id":"CCMSLIB00016217524","spectrum_index":5768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zomepirac","exact_mass":291.066,"inchikey":"ZXVNMYWKKDOREA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.074,"smiles":"Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1","spectrum_id":"CCMSLIB00016217525","spectrum_index":5769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanoxerine","exact_mass":450.249,"inchikey":"NAUWTFJOPJWYOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.257,"smiles":"Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016217526","spectrum_index":5770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"112733-08-1","exact_mass":423.988,"inchikey":"XLOHSVVOWVIPFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.996,"smiles":"O=C(O)Cn1c(=O)n(Cc2c(F)cc(Br)cc2)c(=O)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016217527","spectrum_index":5771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milademetan","exact_mass":617.197,"inchikey":"RYAYYVTWKAOAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":618.205,"smiles":"CC1(C)CCC2(CC1)NC(C(=O)NC1CCC(C(N)=O)OC1)C(c1c(F)c(Cl)ncc1)C21C(=O)Nc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016217528","spectrum_index":5772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPL-100","exact_mass":624.299,"inchikey":"QAHLFXYLXBBCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.307,"smiles":"COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217529","spectrum_index":5773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firocoxib","exact_mass":336.097,"inchikey":"FULAPETWGIGNMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.105,"smiles":"CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016217530","spectrum_index":5774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL309348","exact_mass":596.239,"inchikey":"GVAWYNSWBZOFRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.247,"smiles":"CCOc1nc2cccc(C(=O)OCOC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016217531","spectrum_index":5775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pioglitazone","exact_mass":356.12,"inchikey":"HYAFETHFCAUJAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.128,"smiles":"CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016217532","spectrum_index":5776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lestaurtinib","exact_mass":439.154,"inchikey":"UIARLYUEJFELEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.162,"smiles":"CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31","spectrum_id":"CCMSLIB00016217533","spectrum_index":5777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLORDIPINE","exact_mass":510.234,"inchikey":"RSXGUJLKWYUPMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.242,"smiles":"CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F","spectrum_id":"CCMSLIB00016217537","spectrum_index":5778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linrodostat","exact_mass":410.157,"inchikey":"KRTIYQIPSAGSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.165,"smiles":"CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1","spectrum_id":"CCMSLIB00016217538","spectrum_index":5779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itriglumide","exact_mass":526.284,"inchikey":"MFOOVZCXWVAWOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.292,"smiles":"Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1","spectrum_id":"CCMSLIB00016217539","spectrum_index":5780},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itriglumide","exact_mass":526.284,"inchikey":"MFOOVZCXWVAWOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.274,"smiles":"Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1","spectrum_id":"CCMSLIB00016217540","spectrum_index":5781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.29,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.297,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016217541","spectrum_index":5782},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.29,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.279,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016217542","spectrum_index":5783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eab318","exact_mass":333.029,"inchikey":"IJESEVVUJRTURR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.036,"smiles":"NC(Cc1nc2c(ccc(Cl)c2)n1CP(=O)(O)O)C(=O)O","spectrum_id":"CCMSLIB00016217543","spectrum_index":5784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ametantrone","exact_mass":412.211,"inchikey":"FFGSXKJJVBXWCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.219,"smiles":"O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12","spectrum_id":"CCMSLIB00016217544","spectrum_index":5785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Afurolol","exact_mass":279.147,"inchikey":"NFXPPCYKSAAUMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.155,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1C(=O)OC2","spectrum_id":"CCMSLIB00016217545","spectrum_index":5786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butacaine","exact_mass":306.231,"inchikey":"HQFWVSGBVLEQGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.239,"smiles":"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217546","spectrum_index":5787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butamirate","exact_mass":307.215,"inchikey":"DDVUMDPCZWBYRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.223,"smiles":"CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1","spectrum_id":"CCMSLIB00016217547","spectrum_index":5788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5F3YJ6HQ2J","exact_mass":420.101,"inchikey":"QLVXLDYLQRPQFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.109,"smiles":"CC(=O)c1c(OC(C)C)ccc(C(=O)Nc2cc(Cl)c3CCNCc3c2Cl)c1","spectrum_id":"CCMSLIB00016217548","spectrum_index":5789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sertraline","exact_mass":305.074,"inchikey":"VGKDLMBJGBXTGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.082,"smiles":"CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016217549","spectrum_index":5790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"628690-75-5","exact_mass":407.125,"inchikey":"SJMMDWXJSSJHOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.133,"smiles":"CC(C)(O)c1c(F)c2ncc(-c3cc(-c4c(C#N)cc(F)cc4)c(F)cc3)n2cc1","spectrum_id":"CCMSLIB00016217550","spectrum_index":5791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2874455","exact_mass":443.092,"inchikey":"GKJCVYLDJWTWQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.1,"smiles":"CC(Oc1cc2c(cc1)[nH]nc2C=Cc1cn(CCO)nc1)c1c(Cl)cncc1Cl","spectrum_id":"CCMSLIB00016217551","spectrum_index":5792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zomepirac","exact_mass":291.066,"inchikey":"ZXVNMYWKKDOREA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.074,"smiles":"Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1","spectrum_id":"CCMSLIB00016217552","spectrum_index":5793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vanoxerine","exact_mass":450.249,"inchikey":"NAUWTFJOPJWYOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.257,"smiles":"Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016217553","spectrum_index":5794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milademetan","exact_mass":617.197,"inchikey":"RYAYYVTWKAOAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":618.205,"smiles":"CC1(C)CCC2(CC1)NC(C(=O)NC1CCC(C(N)=O)OC1)C(c1c(F)c(Cl)ncc1)C21C(=O)Nc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016217554","spectrum_index":5795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPL-100","exact_mass":624.298,"inchikey":"QAHLFXYLXBBCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.306,"smiles":"COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217555","spectrum_index":5796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firocoxib","exact_mass":336.097,"inchikey":"FULAPETWGIGNMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.105,"smiles":"CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016217556","spectrum_index":5797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL309348","exact_mass":596.239,"inchikey":"GVAWYNSWBZOFRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.247,"smiles":"CCOc1nc2cccc(C(=O)OCOC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016217557","spectrum_index":5798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pioglitazone","exact_mass":356.12,"inchikey":"HYAFETHFCAUJAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.128,"smiles":"CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016217558","spectrum_index":5799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GANDOTINIB","exact_mass":469.18,"inchikey":"SQSZANZGUXWJEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.188,"smiles":"Cc1cc(Nc2nn3c(Cc4c(F)cc(Cl)cc4)c(C)nc3c(CN3CCOCC3)c2)n[nH]1","spectrum_id":"CCMSLIB00016217559","spectrum_index":5800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacritinib","exact_mass":472.248,"inchikey":"HWXVIOGONBBTBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.256,"smiles":"C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1","spectrum_id":"CCMSLIB00016217560","spectrum_index":5801},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipragliflozin","exact_mass":404.109,"inchikey":"AHFWIQIYAXSLBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.144,"smiles":"OCC1OC(c2cc(Cc3cc4ccccc4s3)c(F)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016217561","spectrum_index":5802},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipragliflozin","exact_mass":404.109,"inchikey":"AHFWIQIYAXSLBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.099,"smiles":"OCC1OC(c2cc(Cc3cc4ccccc4s3)c(F)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016217562","spectrum_index":5803},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lestaurtinib","exact_mass":439.154,"inchikey":"UIARLYUEJFELEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.143,"smiles":"CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31","spectrum_id":"CCMSLIB00016217563","spectrum_index":5804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lestaurtinib","exact_mass":439.153,"inchikey":"UIARLYUEJFELEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.161,"smiles":"CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31","spectrum_id":"CCMSLIB00016217564","spectrum_index":5805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLORDIPINE","exact_mass":510.236,"inchikey":"RSXGUJLKWYUPMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.244,"smiles":"CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F","spectrum_id":"CCMSLIB00016217565","spectrum_index":5806},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLORDIPINE","exact_mass":510.236,"inchikey":"RSXGUJLKWYUPMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.226,"smiles":"CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F","spectrum_id":"CCMSLIB00016217567","spectrum_index":5807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linrodostat","exact_mass":410.156,"inchikey":"KRTIYQIPSAGSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.164,"smiles":"CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1","spectrum_id":"CCMSLIB00016217568","spectrum_index":5808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itriglumide","exact_mass":526.283,"inchikey":"MFOOVZCXWVAWOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.291,"smiles":"Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1","spectrum_id":"CCMSLIB00016217569","spectrum_index":5809},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itriglumide","exact_mass":526.283,"inchikey":"MFOOVZCXWVAWOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.273,"smiles":"Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1","spectrum_id":"CCMSLIB00016217570","spectrum_index":5810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.289,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.296,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016217571","spectrum_index":5811},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"177469-96-4","exact_mass":531.289,"inchikey":"AMNXBQPRODZJQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.278,"smiles":"Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1","spectrum_id":"CCMSLIB00016217572","spectrum_index":5812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANILOPAM","exact_mass":310.204,"inchikey":"GNCHTURXQMPGMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.212,"smiles":"COc1cc2c(cc1)CCN(CCc1ccc(N)cc1)C(C)C2","spectrum_id":"CCMSLIB00016217573","spectrum_index":5813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL129877","exact_mass":423.18,"inchikey":"LOLMVTRGQZKBHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.187,"smiles":"N=C(c1ccc(C(=O)Nc2cc3c(cc2)OCC(CC(=O)O)C3)cc1)N1CCOCC1","spectrum_id":"CCMSLIB00016217574","spectrum_index":5814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gilteritinib","exact_mass":552.354,"inchikey":"GYQYAJJFPNQOOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.361,"smiles":"CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1","spectrum_id":"CCMSLIB00016217575","spectrum_index":5815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-69593","exact_mass":356.246,"inchikey":"PGZRDDYTKFZSFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.254,"smiles":"CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1","spectrum_id":"CCMSLIB00016217576","spectrum_index":5816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UFIPRAZOLE","exact_mass":329.12,"inchikey":"XURCIPRUUASYLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.127,"smiles":"COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2","spectrum_id":"CCMSLIB00016217577","spectrum_index":5817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cerlapirdine","exact_mass":409.146,"inchikey":"NXQGEDVQXVTCDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.154,"smiles":"CN(C)CCCOc1cc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc2cc1","spectrum_id":"CCMSLIB00016217578","spectrum_index":5818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flunitrazepam","exact_mass":313.086,"inchikey":"PPTYJKAXVCCBDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.094,"smiles":"CN1C(=O)CN=C(c2ccccc2F)c2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016217579","spectrum_index":5819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rofleponide","exact_mass":468.233,"inchikey":"IXTCZMJQGGONPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.24,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016217580","spectrum_index":5820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6NBE5XL6CN","exact_mass":331.207,"inchikey":"SSWKIOQXEOLZBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.214,"smiles":"Clc1c(C2CCCCC2)ccc(C=CCN2CCCCCC2)c1","spectrum_id":"CCMSLIB00016217581","spectrum_index":5821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1197958-12-5","exact_mass":528.217,"inchikey":"OVDSPTSBIQCAIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.225,"smiles":"COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1","spectrum_id":"CCMSLIB00016217582","spectrum_index":5822},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosphenytoin","exact_mass":362.067,"inchikey":"XWLUWCNOOVRFPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.057,"smiles":"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O","spectrum_id":"CCMSLIB00016217583","spectrum_index":5823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"domperidone","exact_mass":425.162,"inchikey":"FGXWKSZFVQUSTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.17,"smiles":"O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016217585","spectrum_index":5824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecabapide","exact_mass":371.185,"inchikey":"JTAGHJPZEDNHHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.192,"smiles":"CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1","spectrum_id":"CCMSLIB00016217587","spectrum_index":5825},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecabapide","exact_mass":371.185,"inchikey":"JTAGHJPZEDNHHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.174,"smiles":"CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1","spectrum_id":"CCMSLIB00016217588","spectrum_index":5826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"R-84760 free base","exact_mass":398.099,"inchikey":"RJMVKKVRRJUURW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.107,"smiles":"O=C(C1CCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCC1","spectrum_id":"CCMSLIB00016217589","spectrum_index":5827},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosamprenavir","exact_mass":585.191,"inchikey":"MLBVMOWEQCZNCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.181,"smiles":"CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217590","spectrum_index":5828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosamprenavir","exact_mass":585.191,"inchikey":"MLBVMOWEQCZNCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.199,"smiles":"CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217591","spectrum_index":5829},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ciforadenant","exact_mass":407.171,"inchikey":"KURQKNMKCGYWRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.16,"smiles":"Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1","spectrum_id":"CCMSLIB00016217592","spectrum_index":5830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ciforadenant","exact_mass":407.171,"inchikey":"KURQKNMKCGYWRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.179,"smiles":"Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1","spectrum_id":"CCMSLIB00016217593","spectrum_index":5831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipivefrin","exact_mass":351.205,"inchikey":"OCUJLLGVOUDECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.213,"smiles":"CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016217594","spectrum_index":5832},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-157147","exact_mass":472.131,"inchikey":"MOZBVDKKWDXRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.121,"smiles":"Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O","spectrum_id":"CCMSLIB00016217597","spectrum_index":5833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-157147","exact_mass":472.13,"inchikey":"MOZBVDKKWDXRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.138,"smiles":"Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O","spectrum_id":"CCMSLIB00016217598","spectrum_index":5834},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CFI-402257","exact_mass":498.239,"inchikey":"PMQUGSPFUBGJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.228,"smiles":"Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1","spectrum_id":"CCMSLIB00016217599","spectrum_index":5835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CFI-402257","exact_mass":498.239,"inchikey":"PMQUGSPFUBGJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.246,"smiles":"Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1","spectrum_id":"CCMSLIB00016217600","spectrum_index":5836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bumetanide","exact_mass":364.11,"inchikey":"MAEIEVLCKWDQJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.117,"smiles":"CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016217601","spectrum_index":5837},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bumetanide","exact_mass":364.11,"inchikey":"MAEIEVLCKWDQJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.099,"smiles":"CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016217602","spectrum_index":5838},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.153,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016217603","spectrum_index":5839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.171,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016217604","spectrum_index":5840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-778","exact_mass":505.132,"inchikey":"WXACSCNLLDFZHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.14,"smiles":"CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC","spectrum_id":"CCMSLIB00016217605","spectrum_index":5841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANILOPAM","exact_mass":310.205,"inchikey":"GNCHTURXQMPGMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.213,"smiles":"COc1cc2c(cc1)CCN(CCc1ccc(N)cc1)C(C)C2","spectrum_id":"CCMSLIB00016217606","spectrum_index":5842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL129877","exact_mass":423.179,"inchikey":"LOLMVTRGQZKBHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.187,"smiles":"N=C(c1ccc(C(=O)Nc2cc3c(cc2)OCC(CC(=O)O)C3)cc1)N1CCOCC1","spectrum_id":"CCMSLIB00016217607","spectrum_index":5843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gilteritinib","exact_mass":552.354,"inchikey":"GYQYAJJFPNQOOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.362,"smiles":"CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1","spectrum_id":"CCMSLIB00016217608","spectrum_index":5844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-69593","exact_mass":356.246,"inchikey":"PGZRDDYTKFZSFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.254,"smiles":"CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1","spectrum_id":"CCMSLIB00016217609","spectrum_index":5845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UFIPRAZOLE","exact_mass":329.12,"inchikey":"XURCIPRUUASYLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.128,"smiles":"COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2","spectrum_id":"CCMSLIB00016217610","spectrum_index":5846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cerlapirdine","exact_mass":409.147,"inchikey":"NXQGEDVQXVTCDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.154,"smiles":"CN(C)CCCOc1cc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc2cc1","spectrum_id":"CCMSLIB00016217611","spectrum_index":5847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flunitrazepam","exact_mass":313.086,"inchikey":"PPTYJKAXVCCBDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.094,"smiles":"CN1C(=O)CN=C(c2ccccc2F)c2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016217612","spectrum_index":5848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rofleponide","exact_mass":468.233,"inchikey":"IXTCZMJQGGONPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.24,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016217613","spectrum_index":5849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6NBE5XL6CN","exact_mass":331.207,"inchikey":"SSWKIOQXEOLZBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.215,"smiles":"Clc1c(C2CCCCC2)ccc(C=CCN2CCCCCC2)c1","spectrum_id":"CCMSLIB00016217614","spectrum_index":5850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-O-Octadecylascorbic acid","exact_mass":428.311,"inchikey":"OIRQROBVKNWIIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.319,"smiles":"CCCCCCCCCCCCCCCCCCOC1=C(O)C(C(O)CO)OC1=O","spectrum_id":"CCMSLIB00016217615","spectrum_index":5851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1197958-12-5","exact_mass":528.218,"inchikey":"OVDSPTSBIQCAIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.226,"smiles":"COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1","spectrum_id":"CCMSLIB00016217616","spectrum_index":5852},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosphenytoin","exact_mass":362.067,"inchikey":"XWLUWCNOOVRFPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.056,"smiles":"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O","spectrum_id":"CCMSLIB00016217617","spectrum_index":5853},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"domperidone","exact_mass":425.162,"inchikey":"FGXWKSZFVQUSTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.152,"smiles":"O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016217618","spectrum_index":5854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"domperidone","exact_mass":425.162,"inchikey":"FGXWKSZFVQUSTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.17,"smiles":"O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016217619","spectrum_index":5855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecabapide","exact_mass":371.184,"inchikey":"JTAGHJPZEDNHHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.192,"smiles":"CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1","spectrum_id":"CCMSLIB00016217620","spectrum_index":5856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"R-84760 free base","exact_mass":398.098,"inchikey":"RJMVKKVRRJUURW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.106,"smiles":"O=C(C1CCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCC1","spectrum_id":"CCMSLIB00016217621","spectrum_index":5857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosamprenavir","exact_mass":585.191,"inchikey":"MLBVMOWEQCZNCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.199,"smiles":"CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217622","spectrum_index":5858},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosamprenavir","exact_mass":585.191,"inchikey":"MLBVMOWEQCZNCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.18,"smiles":"CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217623","spectrum_index":5859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ciforadenant","exact_mass":407.171,"inchikey":"KURQKNMKCGYWRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.179,"smiles":"Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1","spectrum_id":"CCMSLIB00016217624","spectrum_index":5860},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ciforadenant","exact_mass":407.17,"inchikey":"KURQKNMKCGYWRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.16,"smiles":"Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1","spectrum_id":"CCMSLIB00016217625","spectrum_index":5861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipivefrin","exact_mass":351.204,"inchikey":"OCUJLLGVOUDECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.212,"smiles":"CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016217626","spectrum_index":5862},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipivefrin","exact_mass":351.204,"inchikey":"OCUJLLGVOUDECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.202,"smiles":"CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016217627","spectrum_index":5863},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BEFLOXATONE","exact_mass":349.113,"inchikey":"IALVDLPLCLFBCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.103,"smiles":"COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016217628","spectrum_index":5864},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-157147","exact_mass":472.13,"inchikey":"MOZBVDKKWDXRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.12,"smiles":"Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O","spectrum_id":"CCMSLIB00016217629","spectrum_index":5865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-157147","exact_mass":472.131,"inchikey":"MOZBVDKKWDXRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.138,"smiles":"Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O","spectrum_id":"CCMSLIB00016217630","spectrum_index":5866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CFI-402257","exact_mass":498.238,"inchikey":"PMQUGSPFUBGJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.246,"smiles":"Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1","spectrum_id":"CCMSLIB00016217631","spectrum_index":5867},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CFI-402257","exact_mass":498.238,"inchikey":"PMQUGSPFUBGJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.228,"smiles":"Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1","spectrum_id":"CCMSLIB00016217632","spectrum_index":5868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bumetanide","exact_mass":364.109,"inchikey":"MAEIEVLCKWDQJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.117,"smiles":"CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016217633","spectrum_index":5869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.17,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016217635","spectrum_index":5870},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-778","exact_mass":505.133,"inchikey":"WXACSCNLLDFZHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.122,"smiles":"CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC","spectrum_id":"CCMSLIB00016217636","spectrum_index":5871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-778","exact_mass":505.133,"inchikey":"WXACSCNLLDFZHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.141,"smiles":"CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC","spectrum_id":"CCMSLIB00016217637","spectrum_index":5872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANILOPAM","exact_mass":310.205,"inchikey":"GNCHTURXQMPGMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.212,"smiles":"COc1cc2c(cc1)CCN(CCc1ccc(N)cc1)C(C)C2","spectrum_id":"CCMSLIB00016217638","spectrum_index":5873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL129877","exact_mass":423.179,"inchikey":"LOLMVTRGQZKBHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.187,"smiles":"N=C(c1ccc(C(=O)Nc2cc3c(cc2)OCC(CC(=O)O)C3)cc1)N1CCOCC1","spectrum_id":"CCMSLIB00016217639","spectrum_index":5874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gilteritinib","exact_mass":552.353,"inchikey":"GYQYAJJFPNQOOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.361,"smiles":"CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1","spectrum_id":"CCMSLIB00016217640","spectrum_index":5875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-69593","exact_mass":356.247,"inchikey":"PGZRDDYTKFZSFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.254,"smiles":"CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1","spectrum_id":"CCMSLIB00016217641","spectrum_index":5876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UFIPRAZOLE","exact_mass":329.12,"inchikey":"XURCIPRUUASYLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.128,"smiles":"COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2","spectrum_id":"CCMSLIB00016217642","spectrum_index":5877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flunitrazepam","exact_mass":313.086,"inchikey":"PPTYJKAXVCCBDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.094,"smiles":"CN1C(=O)CN=C(c2ccccc2F)c2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016217643","spectrum_index":5878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rofleponide","exact_mass":468.232,"inchikey":"IXTCZMJQGGONPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.24,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016217644","spectrum_index":5879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1197958-12-5","exact_mass":528.217,"inchikey":"OVDSPTSBIQCAIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.224,"smiles":"COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1","spectrum_id":"CCMSLIB00016217645","spectrum_index":5880},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosphenytoin","exact_mass":362.066,"inchikey":"XWLUWCNOOVRFPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.056,"smiles":"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O","spectrum_id":"CCMSLIB00016217646","spectrum_index":5881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"domperidone","exact_mass":425.162,"inchikey":"FGXWKSZFVQUSTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.17,"smiles":"O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016217648","spectrum_index":5882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecabapide","exact_mass":371.185,"inchikey":"JTAGHJPZEDNHHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.192,"smiles":"CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1","spectrum_id":"CCMSLIB00016217649","spectrum_index":5883},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ecabapide","exact_mass":371.185,"inchikey":"JTAGHJPZEDNHHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.174,"smiles":"CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1","spectrum_id":"CCMSLIB00016217651","spectrum_index":5884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cerlapirdine","exact_mass":409.146,"inchikey":"NXQGEDVQXVTCDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.154,"smiles":"CN(C)CCCOc1cc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc2cc1","spectrum_id":"CCMSLIB00016217652","spectrum_index":5885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"R-84760 free base","exact_mass":398.098,"inchikey":"RJMVKKVRRJUURW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.106,"smiles":"O=C(C1CCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCC1","spectrum_id":"CCMSLIB00016217653","spectrum_index":5886},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosamprenavir","exact_mass":585.19,"inchikey":"MLBVMOWEQCZNCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.18,"smiles":"CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217654","spectrum_index":5887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosamprenavir","exact_mass":585.19,"inchikey":"MLBVMOWEQCZNCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.198,"smiles":"CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217655","spectrum_index":5888},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ciforadenant","exact_mass":407.17,"inchikey":"KURQKNMKCGYWRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.16,"smiles":"Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1","spectrum_id":"CCMSLIB00016217656","spectrum_index":5889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ciforadenant","exact_mass":407.171,"inchikey":"KURQKNMKCGYWRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.179,"smiles":"Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1","spectrum_id":"CCMSLIB00016217657","spectrum_index":5890},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipivefrin","exact_mass":351.205,"inchikey":"OCUJLLGVOUDECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.194,"smiles":"CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016217658","spectrum_index":5891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipivefrin","exact_mass":351.205,"inchikey":"OCUJLLGVOUDECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.212,"smiles":"CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016217659","spectrum_index":5892},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-157147","exact_mass":472.13,"inchikey":"MOZBVDKKWDXRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.12,"smiles":"Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O","spectrum_id":"CCMSLIB00016217660","spectrum_index":5893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-157147","exact_mass":472.13,"inchikey":"MOZBVDKKWDXRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.138,"smiles":"Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O","spectrum_id":"CCMSLIB00016217661","spectrum_index":5894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CFI-402257","exact_mass":498.238,"inchikey":"PMQUGSPFUBGJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.246,"smiles":"Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1","spectrum_id":"CCMSLIB00016217662","spectrum_index":5895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bumetanide","exact_mass":364.109,"inchikey":"MAEIEVLCKWDQJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.117,"smiles":"CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016217664","spectrum_index":5896},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-778","exact_mass":505.133,"inchikey":"WXACSCNLLDFZHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.122,"smiles":"CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC","spectrum_id":"CCMSLIB00016217665","spectrum_index":5897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.17,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016217666","spectrum_index":5898},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.152,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016217667","spectrum_index":5899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-778","exact_mass":505.132,"inchikey":"WXACSCNLLDFZHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.14,"smiles":"CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC","spectrum_id":"CCMSLIB00016217668","spectrum_index":5900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6NBE5XL6CN","exact_mass":331.207,"inchikey":"SSWKIOQXEOLZBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.215,"smiles":"Clc1c(C2CCCCC2)ccc(C=CCN2CCCCCC2)c1","spectrum_id":"CCMSLIB00016217669","spectrum_index":5901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desloratadine","exact_mass":310.123,"inchikey":"JAUOIFJMECXRGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.131,"smiles":"Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2","spectrum_id":"CCMSLIB00016217670","spectrum_index":5902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olopatadine","exact_mass":337.168,"inchikey":"JBIMVDZLSHOPLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.175,"smiles":"CN(C)CCC=C1c2ccccc2COc2c1cc(CC(=O)O)cc2","spectrum_id":"CCMSLIB00016217671","spectrum_index":5903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"QF0301B","exact_mass":364.215,"inchikey":"PJOARVZMKMVACL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.223,"smiles":"COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1","spectrum_id":"CCMSLIB00016217672","spectrum_index":5904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levomepromazine","exact_mass":328.161,"inchikey":"VRQVVMDWGGWHTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.169,"smiles":"COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C","spectrum_id":"CCMSLIB00016217673","spectrum_index":5905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DELAPRIL","exact_mass":452.232,"inchikey":"WOUOLAUOZXOLJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.24,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1","spectrum_id":"CCMSLIB00016217674","spectrum_index":5906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTC-801 free base","exact_mass":411.195,"inchikey":"VTGBZWHPJFMTKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.203,"smiles":"CCc1ccc(OCc2ccccc2C(=O)Nc2cc3c(N)cc(C)nc3cc2)cc1","spectrum_id":"CCMSLIB00016217675","spectrum_index":5907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150013-70-0","exact_mass":329.214,"inchikey":"XBGWTWPYCTZIIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.222,"smiles":"C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1","spectrum_id":"CCMSLIB00016217676","spectrum_index":5908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Paliroden","exact_mass":407.186,"inchikey":"CNEWKIDCGDXBDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.194,"smiles":"FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1","spectrum_id":"CCMSLIB00016217677","spectrum_index":5909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DXC2E2ID76","exact_mass":434.03,"inchikey":"IEMAQDHGZOPMNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.038,"smiles":"COCc1nnc(-c2c[n+]([O-])ccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl","spectrum_id":"CCMSLIB00016217679","spectrum_index":5910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fedratinib","exact_mass":524.258,"inchikey":"JOOXLOJCABQBSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.266,"smiles":"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1","spectrum_id":"CCMSLIB00016217680","spectrum_index":5911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1373215-15-6","exact_mass":484.212,"inchikey":"NDEBZCZEAVMSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.22,"smiles":"CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016217681","spectrum_index":5912},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1373215-15-6","exact_mass":484.212,"inchikey":"NDEBZCZEAVMSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.202,"smiles":"CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016217682","spectrum_index":5913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sitagliptin","exact_mass":407.119,"inchikey":"MFFMDFFZMYYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.127,"smiles":"NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016217683","spectrum_index":5914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Givinostat","exact_mass":421.201,"inchikey":"YALNUENQHAQXEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.208,"smiles":"CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2","spectrum_id":"CCMSLIB00016217684","spectrum_index":5915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metopimazine","exact_mass":445.15,"inchikey":"BQDBKDMTIJBJLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.157,"smiles":"CS(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(C(N)=O)CC1","spectrum_id":"CCMSLIB00016217685","spectrum_index":5916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flumazenil","exact_mass":303.102,"inchikey":"OFBIFZUFASYYRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.11,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016217686","spectrum_index":5917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DU125530","exact_mass":491.128,"inchikey":"LYXKFNHUJJDTIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.135,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2c3OCCOc3cc(Cl)c2)CC1","spectrum_id":"CCMSLIB00016217687","spectrum_index":5918},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DU125530","exact_mass":491.128,"inchikey":"LYXKFNHUJJDTIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.117,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2c3OCCOc3cc(Cl)c2)CC1","spectrum_id":"CCMSLIB00016217688","spectrum_index":5919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162226","exact_mass":424.156,"inchikey":"OIDUKCQXSLVEJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.164,"smiles":"Cc1c(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)cc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016217689","spectrum_index":5920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorometholone","exact_mass":376.205,"inchikey":"FAOZLTXFLGPHNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.213,"smiles":"CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016217690","spectrum_index":5921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUAZACORT","exact_mass":459.206,"inchikey":"BYZCJOHDXLROEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.214,"smiles":"CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016217691","spectrum_index":5922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl carfluzepate","exact_mass":417.089,"inchikey":"PUJLIQLPZOZCOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.097,"smiles":"CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O","spectrum_id":"CCMSLIB00016217692","spectrum_index":5923},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl carfluzepate","exact_mass":417.089,"inchikey":"PUJLIQLPZOZCOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.079,"smiles":"CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O","spectrum_id":"CCMSLIB00016217693","spectrum_index":5924},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl carfluzepate","exact_mass":417.089,"inchikey":"PUJLIQLPZOZCOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.053,"smiles":"CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O","spectrum_id":"CCMSLIB00016217694","spectrum_index":5925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"300762-25-8","exact_mass":274.251,"inchikey":"ULDZFCNXQRYRSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.259,"smiles":"CC(C)(CO)CCCCOCCCCC(C)(C)CO","spectrum_id":"CCMSLIB00016217697","spectrum_index":5926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"126059-69-6","exact_mass":421.169,"inchikey":"NNYJKTFIAUUWRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.177,"smiles":"CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O","spectrum_id":"CCMSLIB00016217698","spectrum_index":5927},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"126059-69-6","exact_mass":421.169,"inchikey":"NNYJKTFIAUUWRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.159,"smiles":"CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O","spectrum_id":"CCMSLIB00016217699","spectrum_index":5928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTS-653","exact_mass":474.152,"inchikey":"QZUCKCLSVBFSOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.16,"smiles":"Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1","spectrum_id":"CCMSLIB00016217700","spectrum_index":5929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nevanimibe","exact_mass":421.31,"inchikey":"PKKNCEXEVUFFFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.318,"smiles":"CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1","spectrum_id":"CCMSLIB00016217702","spectrum_index":5930},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HALOFENATE","exact_mass":415.08,"inchikey":"BJBCSGQLZQGGIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.07,"smiles":"CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016217703","spectrum_index":5931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-w-9798","exact_mass":383.134,"inchikey":"AVFYPHPSIBAAME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.142,"smiles":"COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016217705","spectrum_index":5932},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-w-9798","exact_mass":383.135,"inchikey":"AVFYPHPSIBAAME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.124,"smiles":"COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016217706","spectrum_index":5933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fedratinib","exact_mass":524.257,"inchikey":"JOOXLOJCABQBSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.264,"smiles":"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1","spectrum_id":"CCMSLIB00016217707","spectrum_index":5934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olopatadine","exact_mass":337.168,"inchikey":"JBIMVDZLSHOPLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.176,"smiles":"CN(C)CCC=C1c2ccccc2COc2c1cc(CC(=O)O)cc2","spectrum_id":"CCMSLIB00016217708","spectrum_index":5935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"QF0301B","exact_mass":364.216,"inchikey":"PJOARVZMKMVACL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.224,"smiles":"COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1","spectrum_id":"CCMSLIB00016217709","spectrum_index":5936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DU125530","exact_mass":491.129,"inchikey":"LYXKFNHUJJDTIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.136,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2c3OCCOc3cc(Cl)c2)CC1","spectrum_id":"CCMSLIB00016217710","spectrum_index":5937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levomepromazine","exact_mass":328.162,"inchikey":"VRQVVMDWGGWHTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.169,"smiles":"COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C","spectrum_id":"CCMSLIB00016217711","spectrum_index":5938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTC-801 free base","exact_mass":411.195,"inchikey":"VTGBZWHPJFMTKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.203,"smiles":"CCc1ccc(OCc2ccccc2C(=O)Nc2cc3c(N)cc(C)nc3cc2)cc1","spectrum_id":"CCMSLIB00016217712","spectrum_index":5939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUAZACORT","exact_mass":459.206,"inchikey":"BYZCJOHDXLROEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.214,"smiles":"CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016217713","spectrum_index":5940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150013-70-0","exact_mass":329.214,"inchikey":"XBGWTWPYCTZIIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.222,"smiles":"C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1","spectrum_id":"CCMSLIB00016217714","spectrum_index":5941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Reglitazar","exact_mass":392.136,"inchikey":"QBQLYIISSRXYKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.144,"smiles":"Cc1c(CCOc2ccc(CC3C(=O)NOC3=O)cc2)nc(-c2ccccc2)o1","spectrum_id":"CCMSLIB00016217715","spectrum_index":5942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Paliroden","exact_mass":407.186,"inchikey":"CNEWKIDCGDXBDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.194,"smiles":"FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1","spectrum_id":"CCMSLIB00016217716","spectrum_index":5943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DXC2E2ID76","exact_mass":434.029,"inchikey":"IEMAQDHGZOPMNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.037,"smiles":"COCc1nnc(-c2c[n+]([O-])ccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl","spectrum_id":"CCMSLIB00016217717","spectrum_index":5944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desloratadine","exact_mass":310.124,"inchikey":"JAUOIFJMECXRGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.132,"smiles":"Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2","spectrum_id":"CCMSLIB00016217718","spectrum_index":5945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1373215-15-6","exact_mass":484.213,"inchikey":"NDEBZCZEAVMSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.221,"smiles":"CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016217719","spectrum_index":5946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sitagliptin","exact_mass":407.118,"inchikey":"MFFMDFFZMYYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.126,"smiles":"NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016217720","spectrum_index":5947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Givinostat","exact_mass":421.2,"inchikey":"YALNUENQHAQXEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.208,"smiles":"CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2","spectrum_id":"CCMSLIB00016217721","spectrum_index":5948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL54625","exact_mass":409.165,"inchikey":"WNMIAFVZPGVGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.173,"smiles":"CC(=O)NCC1CN(c2cc(F)c(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016217722","spectrum_index":5949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metopimazine","exact_mass":445.149,"inchikey":"BQDBKDMTIJBJLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.157,"smiles":"CS(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(C(N)=O)CC1","spectrum_id":"CCMSLIB00016217724","spectrum_index":5950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flumazenil","exact_mass":303.102,"inchikey":"OFBIFZUFASYYRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.11,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016217725","spectrum_index":5951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dihydroergocristine","exact_mass":611.31,"inchikey":"DEQITUUQPICUMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":612.318,"smiles":"CC(C)C1(NC(=O)C2CC3c4c5c(c[nH]c5ccc4)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O","spectrum_id":"CCMSLIB00016217726","spectrum_index":5952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162226","exact_mass":424.156,"inchikey":"OIDUKCQXSLVEJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.164,"smiles":"Cc1c(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)cc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016217727","spectrum_index":5953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorometholone","exact_mass":376.205,"inchikey":"FAOZLTXFLGPHNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.213,"smiles":"CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016217728","spectrum_index":5954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl carfluzepate","exact_mass":417.089,"inchikey":"PUJLIQLPZOZCOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.097,"smiles":"CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O","spectrum_id":"CCMSLIB00016217729","spectrum_index":5955},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl carfluzepate","exact_mass":417.089,"inchikey":"PUJLIQLPZOZCOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.079,"smiles":"CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O","spectrum_id":"CCMSLIB00016217730","spectrum_index":5956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"300762-25-8","exact_mass":274.251,"inchikey":"ULDZFCNXQRYRSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.258,"smiles":"CC(C)(CO)CCCCOCCCCC(C)(C)CO","spectrum_id":"CCMSLIB00016217732","spectrum_index":5957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"126059-69-6","exact_mass":421.169,"inchikey":"NNYJKTFIAUUWRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.177,"smiles":"CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O","spectrum_id":"CCMSLIB00016217733","spectrum_index":5958},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"126059-69-6","exact_mass":421.169,"inchikey":"NNYJKTFIAUUWRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.158,"smiles":"CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O","spectrum_id":"CCMSLIB00016217734","spectrum_index":5959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTS-653","exact_mass":474.152,"inchikey":"QZUCKCLSVBFSOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.159,"smiles":"Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1","spectrum_id":"CCMSLIB00016217735","spectrum_index":5960},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nevanimibe","exact_mass":421.31,"inchikey":"PKKNCEXEVUFFFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.299,"smiles":"CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1","spectrum_id":"CCMSLIB00016217737","spectrum_index":5961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nevanimibe","exact_mass":421.31,"inchikey":"PKKNCEXEVUFFFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.317,"smiles":"CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1","spectrum_id":"CCMSLIB00016217738","spectrum_index":5962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-w-9798","exact_mass":383.134,"inchikey":"AVFYPHPSIBAAME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.142,"smiles":"COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016217739","spectrum_index":5963},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-w-9798","exact_mass":383.134,"inchikey":"AVFYPHPSIBAAME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.124,"smiles":"COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016217740","spectrum_index":5964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desloratadine","exact_mass":310.124,"inchikey":"JAUOIFJMECXRGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.132,"smiles":"Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2","spectrum_id":"CCMSLIB00016217741","spectrum_index":5965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fedratinib","exact_mass":524.256,"inchikey":"JOOXLOJCABQBSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.264,"smiles":"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1","spectrum_id":"CCMSLIB00016217742","spectrum_index":5966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olopatadine","exact_mass":337.168,"inchikey":"JBIMVDZLSHOPLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.176,"smiles":"CN(C)CCC=C1c2ccccc2COc2c1cc(CC(=O)O)cc2","spectrum_id":"CCMSLIB00016217743","spectrum_index":5967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"QF0301B","exact_mass":364.216,"inchikey":"PJOARVZMKMVACL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.224,"smiles":"COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1","spectrum_id":"CCMSLIB00016217744","spectrum_index":5968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DU125530","exact_mass":491.128,"inchikey":"LYXKFNHUJJDTIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.136,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2c3OCCOc3cc(Cl)c2)CC1","spectrum_id":"CCMSLIB00016217745","spectrum_index":5969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levomepromazine","exact_mass":328.161,"inchikey":"VRQVVMDWGGWHTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.169,"smiles":"COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C","spectrum_id":"CCMSLIB00016217746","spectrum_index":5970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUAZACORT","exact_mass":459.207,"inchikey":"BYZCJOHDXLROEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.214,"smiles":"CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016217747","spectrum_index":5971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150013-70-0","exact_mass":329.215,"inchikey":"XBGWTWPYCTZIIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.222,"smiles":"C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1","spectrum_id":"CCMSLIB00016217748","spectrum_index":5972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Reglitazar","exact_mass":392.137,"inchikey":"QBQLYIISSRXYKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.145,"smiles":"Cc1c(CCOc2ccc(CC3C(=O)NOC3=O)cc2)nc(-c2ccccc2)o1","spectrum_id":"CCMSLIB00016217749","spectrum_index":5973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-5190457","exact_mass":512.235,"inchikey":"ZIUDADZJCKGWKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.243,"smiles":"Cc1cc(-c2cc3c(cc2)C(N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1","spectrum_id":"CCMSLIB00016217750","spectrum_index":5974},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-5190457","exact_mass":512.235,"inchikey":"ZIUDADZJCKGWKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.225,"smiles":"Cc1cc(-c2cc3c(cc2)C(N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1","spectrum_id":"CCMSLIB00016217751","spectrum_index":5975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DXC2E2ID76","exact_mass":434.03,"inchikey":"IEMAQDHGZOPMNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.037,"smiles":"COCc1nnc(-c2c[n+]([O-])ccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl","spectrum_id":"CCMSLIB00016217752","spectrum_index":5976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1373215-15-6","exact_mass":484.213,"inchikey":"NDEBZCZEAVMSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.22,"smiles":"CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016217753","spectrum_index":5977},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1373215-15-6","exact_mass":484.213,"inchikey":"NDEBZCZEAVMSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.202,"smiles":"CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016217754","spectrum_index":5978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sitagliptin","exact_mass":407.118,"inchikey":"MFFMDFFZMYYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.126,"smiles":"NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016217755","spectrum_index":5979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Givinostat","exact_mass":421.2,"inchikey":"YALNUENQHAQXEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.208,"smiles":"CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2","spectrum_id":"CCMSLIB00016217756","spectrum_index":5980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL54625","exact_mass":409.165,"inchikey":"WNMIAFVZPGVGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.173,"smiles":"CC(=O)NCC1CN(c2cc(F)c(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016217757","spectrum_index":5981},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL54625","exact_mass":409.165,"inchikey":"WNMIAFVZPGVGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.155,"smiles":"CC(=O)NCC1CN(c2cc(F)c(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016217758","spectrum_index":5982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metopimazine","exact_mass":445.15,"inchikey":"BQDBKDMTIJBJLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.158,"smiles":"CS(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(C(N)=O)CC1","spectrum_id":"CCMSLIB00016217759","spectrum_index":5983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flumazenil","exact_mass":303.102,"inchikey":"OFBIFZUFASYYRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.11,"smiles":"CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1","spectrum_id":"CCMSLIB00016217760","spectrum_index":5984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dihydroergocristine","exact_mass":611.308,"inchikey":"DEQITUUQPICUMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":612.316,"smiles":"CC(C)C1(NC(=O)C2CC3c4c5c(c[nH]c5ccc4)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O","spectrum_id":"CCMSLIB00016217762","spectrum_index":5985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162226","exact_mass":424.156,"inchikey":"OIDUKCQXSLVEJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.163,"smiles":"Cc1c(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)cc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016217763","spectrum_index":5986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluorometholone","exact_mass":376.205,"inchikey":"FAOZLTXFLGPHNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.213,"smiles":"CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016217764","spectrum_index":5987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTC-801 free base","exact_mass":411.195,"inchikey":"VTGBZWHPJFMTKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.203,"smiles":"CCc1ccc(OCc2ccccc2C(=O)Nc2cc3c(N)cc(C)nc3cc2)cc1","spectrum_id":"CCMSLIB00016217765","spectrum_index":5988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl carfluzepate","exact_mass":417.089,"inchikey":"PUJLIQLPZOZCOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.097,"smiles":"CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O","spectrum_id":"CCMSLIB00016217766","spectrum_index":5989},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl carfluzepate","exact_mass":417.089,"inchikey":"PUJLIQLPZOZCOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.079,"smiles":"CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O","spectrum_id":"CCMSLIB00016217767","spectrum_index":5990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"126059-69-6","exact_mass":421.169,"inchikey":"NNYJKTFIAUUWRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.177,"smiles":"CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O","spectrum_id":"CCMSLIB00016217768","spectrum_index":5991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"300762-25-8","exact_mass":274.251,"inchikey":"ULDZFCNXQRYRSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.259,"smiles":"CC(C)(CO)CCCCOCCCCC(C)(C)CO","spectrum_id":"CCMSLIB00016217770","spectrum_index":5992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTS-653","exact_mass":474.151,"inchikey":"QZUCKCLSVBFSOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.159,"smiles":"Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1","spectrum_id":"CCMSLIB00016217772","spectrum_index":5993},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTS-653","exact_mass":474.151,"inchikey":"QZUCKCLSVBFSOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.141,"smiles":"Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1","spectrum_id":"CCMSLIB00016217773","spectrum_index":5994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Paliroden","exact_mass":407.186,"inchikey":"CNEWKIDCGDXBDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.194,"smiles":"FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1","spectrum_id":"CCMSLIB00016217774","spectrum_index":5995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nevanimibe","exact_mass":421.31,"inchikey":"PKKNCEXEVUFFFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.317,"smiles":"CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1","spectrum_id":"CCMSLIB00016217775","spectrum_index":5996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-w-9798","exact_mass":383.135,"inchikey":"AVFYPHPSIBAAME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.142,"smiles":"COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016217776","spectrum_index":5997},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-w-9798","exact_mass":383.135,"inchikey":"AVFYPHPSIBAAME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.124,"smiles":"COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016217777","spectrum_index":5998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRS-3123","exact_mass":510.956,"inchikey":"NNTYBKTXMKBRFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.964,"smiles":"O=c1cc(NCCCNC2CCOc3c2cc(Br)cc3Br)[nH]c2c1scc2","spectrum_id":"CCMSLIB00016217778","spectrum_index":5999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flavopiridol","exact_mass":401.103,"inchikey":"BIIVYFLTOXDAOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.111,"smiles":"CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C(O)C1","spectrum_id":"CCMSLIB00016217779","spectrum_index":6000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JI-101","exact_mass":465.08,"inchikey":"ZXBFYBLSJMEBEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.088,"smiles":"COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1","spectrum_id":"CCMSLIB00016217780","spectrum_index":6001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trifluoperazine","exact_mass":407.164,"inchikey":"ZEWQUBUPAILYHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.172,"smiles":"CN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016217781","spectrum_index":6002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avosentan","exact_mass":479.127,"inchikey":"YBWLTKFZAOSWSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.135,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC","spectrum_id":"CCMSLIB00016217782","spectrum_index":6003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinacalcet","exact_mass":357.17,"inchikey":"VDHAWDNDOKGFTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.178,"smiles":"CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016217783","spectrum_index":6004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BILB 1941","exact_mass":562.258,"inchikey":"JBSNALXXNTWUEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.266,"smiles":"Cn1c(-c2ccccn2)c(C2CCCC2)c2c1cc(C(=O)NC1(C(=O)Nc3ccc(C=CC(=O)O)cc3)CCC1)cc2","spectrum_id":"CCMSLIB00016217784","spectrum_index":6005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"367273-07-2","exact_mass":437.121,"inchikey":"PNAWUIKCVQSLFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.129,"smiles":"CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl","spectrum_id":"CCMSLIB00016217785","spectrum_index":6006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taltirelin","exact_mass":405.176,"inchikey":"LQZAIAZUDWIVPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.184,"smiles":"CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O","spectrum_id":"CCMSLIB00016217786","spectrum_index":6007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pracinostat","exact_mass":358.237,"inchikey":"JHDKZFFAIZKUCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.245,"smiles":"CCCCc1nc2c(ccc(C=CC(=O)NO)c2)n1CCN(CC)CC","spectrum_id":"CCMSLIB00016217787","spectrum_index":6008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEDOCROMIL","exact_mass":371.101,"inchikey":"RQTOOFIXOKYGAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.109,"smiles":"CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC","spectrum_id":"CCMSLIB00016217788","spectrum_index":6009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"demeclocycline","exact_mass":464.099,"inchikey":"GUXHBMASAHGULD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.107,"smiles":"CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12","spectrum_id":"CCMSLIB00016217789","spectrum_index":6010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14088218","exact_mass":398.231,"inchikey":"GFWGWXFBJPWKKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.239,"smiles":"NCCCCCCCCCCCN=C(N)NC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016217790","spectrum_index":6011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lebecel","exact_mass":447.117,"inchikey":"FLPWBBIYOXDGSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.125,"smiles":"CNCCOC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)O","spectrum_id":"CCMSLIB00016217791","spectrum_index":6012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-040714","exact_mass":430.258,"inchikey":"OMZWFGGPQLRSMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.266,"smiles":"CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016217792","spectrum_index":6013},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-040714","exact_mass":430.259,"inchikey":"OMZWFGGPQLRSMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.249,"smiles":"CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016217793","spectrum_index":6014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"913842-25-8","exact_mass":463.078,"inchikey":"MSWIQSFUBYCFJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.086,"smiles":"CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)N=c2sccn2COP(=O)(O)O)cc1F","spectrum_id":"CCMSLIB00016217794","spectrum_index":6015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.192,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016217795","spectrum_index":6016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEB-1957","exact_mass":325.171,"inchikey":"KQVFVWDJLVOOPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.179,"smiles":"CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1","spectrum_id":"CCMSLIB00016217796","spectrum_index":6017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5073099","exact_mass":440.988,"inchikey":"NTNMAFWBCJVCRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.996,"smiles":"O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2","spectrum_id":"CCMSLIB00016217797","spectrum_index":6018},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5073099","exact_mass":440.987,"inchikey":"NTNMAFWBCJVCRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.977,"smiles":"O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2","spectrum_id":"CCMSLIB00016217798","spectrum_index":6019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lexanopadol","exact_mass":364.195,"inchikey":"AMXGKMSRYLZAEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.203,"smiles":"CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016217799","spectrum_index":6020},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 5145-52","exact_mass":336.147,"inchikey":"JYVIMETTWDHLFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.137,"smiles":"CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016217800","spectrum_index":6021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 5145-52","exact_mass":336.147,"inchikey":"JYVIMETTWDHLFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.155,"smiles":"CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016217801","spectrum_index":6022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP 70676","exact_mass":416.204,"inchikey":"UUPITLNVYVCTFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.211,"smiles":"Cc1nn(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1","spectrum_id":"CCMSLIB00016217803","spectrum_index":6023},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NPS-2143","exact_mass":408.16,"inchikey":"PZUJQWHTIRWCID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.15,"smiles":"CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1","spectrum_id":"CCMSLIB00016217805","spectrum_index":6024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NPS-2143","exact_mass":408.16,"inchikey":"PZUJQWHTIRWCID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.168,"smiles":"CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1","spectrum_id":"CCMSLIB00016217806","spectrum_index":6025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darunavir","exact_mass":547.235,"inchikey":"CJBJHOAVZSMMDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.243,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217807","spectrum_index":6026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silmitasertib","exact_mass":349.062,"inchikey":"MUOKSQABCJCOPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.07,"smiles":"O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1","spectrum_id":"CCMSLIB00016217808","spectrum_index":6027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"medrysone","exact_mass":344.235,"inchikey":"GZENKSODFLBBHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016217809","spectrum_index":6028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACAT-IN-1 cis isomer","exact_mass":419.188,"inchikey":"ZPORBGGQIAIHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.196,"smiles":"O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217810","spectrum_index":6029},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACAT-IN-1 cis isomer","exact_mass":419.188,"inchikey":"ZPORBGGQIAIHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.152,"smiles":"O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217811","spectrum_index":6030},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACAT-IN-1 cis isomer","exact_mass":419.188,"inchikey":"ZPORBGGQIAIHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.178,"smiles":"O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217812","spectrum_index":6031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bmy 42393","exact_mass":399.147,"inchikey":"AZZHJQQOAHWBPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.155,"smiles":"O=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016217813","spectrum_index":6032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRS-3123","exact_mass":510.955,"inchikey":"NNTYBKTXMKBRFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.963,"smiles":"O=c1cc(NCCCNC2CCOc3c2cc(Br)cc3Br)[nH]c2c1scc2","spectrum_id":"CCMSLIB00016217814","spectrum_index":6033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flavopiridol","exact_mass":401.103,"inchikey":"BIIVYFLTOXDAOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.111,"smiles":"CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C(O)C1","spectrum_id":"CCMSLIB00016217815","spectrum_index":6034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JI-101","exact_mass":465.08,"inchikey":"ZXBFYBLSJMEBEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.087,"smiles":"COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1","spectrum_id":"CCMSLIB00016217816","spectrum_index":6035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trifluoperazine","exact_mass":407.165,"inchikey":"ZEWQUBUPAILYHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.172,"smiles":"CN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016217817","spectrum_index":6036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avosentan","exact_mass":479.127,"inchikey":"YBWLTKFZAOSWSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.135,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC","spectrum_id":"CCMSLIB00016217818","spectrum_index":6037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinacalcet","exact_mass":357.17,"inchikey":"VDHAWDNDOKGFTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.178,"smiles":"CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016217819","spectrum_index":6038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glyparamide","exact_mass":353.065,"inchikey":"SUQZXLUIKZXADU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.072,"smiles":"CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016217820","spectrum_index":6039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BILB 1941","exact_mass":562.259,"inchikey":"JBSNALXXNTWUEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.267,"smiles":"Cn1c(-c2ccccn2)c(C2CCCC2)c2c1cc(C(=O)NC1(C(=O)Nc3ccc(C=CC(=O)O)cc3)CCC1)cc2","spectrum_id":"CCMSLIB00016217821","spectrum_index":6040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taltirelin","exact_mass":405.176,"inchikey":"LQZAIAZUDWIVPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.184,"smiles":"CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O","spectrum_id":"CCMSLIB00016217822","spectrum_index":6041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pracinostat","exact_mass":358.237,"inchikey":"JHDKZFFAIZKUCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.244,"smiles":"CCCCc1nc2c(ccc(C=CC(=O)NO)c2)n1CCN(CC)CC","spectrum_id":"CCMSLIB00016217823","spectrum_index":6042},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEDOCROMIL","exact_mass":371.1,"inchikey":"RQTOOFIXOKYGAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.089,"smiles":"CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC","spectrum_id":"CCMSLIB00016217824","spectrum_index":6043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEDOCROMIL","exact_mass":371.1,"inchikey":"RQTOOFIXOKYGAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.107,"smiles":"CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC","spectrum_id":"CCMSLIB00016217825","spectrum_index":6044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"demeclocycline","exact_mass":464.098,"inchikey":"GUXHBMASAHGULD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.106,"smiles":"CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12","spectrum_id":"CCMSLIB00016217826","spectrum_index":6045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14088218","exact_mass":398.23,"inchikey":"GFWGWXFBJPWKKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.238,"smiles":"NCCCCCCCCCCCN=C(N)NC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016217827","spectrum_index":6046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lebecel","exact_mass":447.116,"inchikey":"FLPWBBIYOXDGSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.124,"smiles":"CNCCOC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)O","spectrum_id":"CCMSLIB00016217828","spectrum_index":6047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-040714","exact_mass":430.258,"inchikey":"OMZWFGGPQLRSMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.265,"smiles":"CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016217829","spectrum_index":6048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"913842-25-8","exact_mass":463.077,"inchikey":"MSWIQSFUBYCFJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.085,"smiles":"CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)N=c2sccn2COP(=O)(O)O)cc1F","spectrum_id":"CCMSLIB00016217830","spectrum_index":6049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.192,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016217831","spectrum_index":6050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEB-1957","exact_mass":325.171,"inchikey":"KQVFVWDJLVOOPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.179,"smiles":"CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1","spectrum_id":"CCMSLIB00016217832","spectrum_index":6051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5073099","exact_mass":440.987,"inchikey":"NTNMAFWBCJVCRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.995,"smiles":"O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2","spectrum_id":"CCMSLIB00016217833","spectrum_index":6052},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 5145-52","exact_mass":336.147,"inchikey":"JYVIMETTWDHLFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.137,"smiles":"CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016217834","spectrum_index":6053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 5145-52","exact_mass":336.148,"inchikey":"JYVIMETTWDHLFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.155,"smiles":"CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016217835","spectrum_index":6054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP 70676","exact_mass":416.204,"inchikey":"UUPITLNVYVCTFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.212,"smiles":"Cc1nn(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1","spectrum_id":"CCMSLIB00016217836","spectrum_index":6055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NPS-2143","exact_mass":408.16,"inchikey":"PZUJQWHTIRWCID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.168,"smiles":"CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1","spectrum_id":"CCMSLIB00016217837","spectrum_index":6056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darunavir","exact_mass":547.235,"inchikey":"CJBJHOAVZSMMDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.243,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217839","spectrum_index":6057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silmitasertib","exact_mass":349.061,"inchikey":"MUOKSQABCJCOPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.069,"smiles":"O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1","spectrum_id":"CCMSLIB00016217840","spectrum_index":6058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"medrysone","exact_mass":344.235,"inchikey":"GZENKSODFLBBHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016217841","spectrum_index":6059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACAT-IN-1 cis isomer","exact_mass":419.189,"inchikey":"ZPORBGGQIAIHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.196,"smiles":"O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217842","spectrum_index":6060},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACAT-IN-1 cis isomer","exact_mass":419.189,"inchikey":"ZPORBGGQIAIHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.178,"smiles":"O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217843","spectrum_index":6061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bmy 42393","exact_mass":399.147,"inchikey":"AZZHJQQOAHWBPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.155,"smiles":"O=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016217844","spectrum_index":6062},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phylloquinone","exact_mass":450.355,"inchikey":"MBWXNTAXLNYFJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.345,"smiles":"CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C","spectrum_id":"CCMSLIB00016217846","spectrum_index":6063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phylloquinone","exact_mass":450.355,"inchikey":"MBWXNTAXLNYFJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.363,"smiles":"CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C","spectrum_id":"CCMSLIB00016217847","spectrum_index":6064},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phylloquinone","exact_mass":450.355,"inchikey":"MBWXNTAXLNYFJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.39,"smiles":"CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C","spectrum_id":"CCMSLIB00016217849","spectrum_index":6065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taltirelin","exact_mass":405.175,"inchikey":"LQZAIAZUDWIVPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.183,"smiles":"CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O","spectrum_id":"CCMSLIB00016217850","spectrum_index":6066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRS-3123","exact_mass":510.955,"inchikey":"NNTYBKTXMKBRFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.963,"smiles":"O=c1cc(NCCCNC2CCOc3c2cc(Br)cc3Br)[nH]c2c1scc2","spectrum_id":"CCMSLIB00016217851","spectrum_index":6067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flavopiridol","exact_mass":401.103,"inchikey":"BIIVYFLTOXDAOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.111,"smiles":"CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C(O)C1","spectrum_id":"CCMSLIB00016217852","spectrum_index":6068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JI-101","exact_mass":465.08,"inchikey":"ZXBFYBLSJMEBEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.087,"smiles":"COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1","spectrum_id":"CCMSLIB00016217853","spectrum_index":6069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trifluoperazine","exact_mass":407.165,"inchikey":"ZEWQUBUPAILYHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.172,"smiles":"CN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016217854","spectrum_index":6070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avosentan","exact_mass":479.126,"inchikey":"YBWLTKFZAOSWSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.134,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC","spectrum_id":"CCMSLIB00016217855","spectrum_index":6071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NPS-2143","exact_mass":408.161,"inchikey":"PZUJQWHTIRWCID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.168,"smiles":"CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1","spectrum_id":"CCMSLIB00016217856","spectrum_index":6072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinacalcet","exact_mass":357.171,"inchikey":"VDHAWDNDOKGFTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.179,"smiles":"CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016217857","spectrum_index":6073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bmy 42393","exact_mass":399.147,"inchikey":"AZZHJQQOAHWBPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.155,"smiles":"O=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016217858","spectrum_index":6074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pracinostat","exact_mass":358.238,"inchikey":"JHDKZFFAIZKUCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.246,"smiles":"CCCCc1nc2c(ccc(C=CC(=O)NO)c2)n1CCN(CC)CC","spectrum_id":"CCMSLIB00016217859","spectrum_index":6075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEDOCROMIL","exact_mass":371.1,"inchikey":"RQTOOFIXOKYGAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.108,"smiles":"CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC","spectrum_id":"CCMSLIB00016217860","spectrum_index":6076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"demeclocycline","exact_mass":464.098,"inchikey":"GUXHBMASAHGULD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.106,"smiles":"CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12","spectrum_id":"CCMSLIB00016217861","spectrum_index":6077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14088218","exact_mass":398.23,"inchikey":"GFWGWXFBJPWKKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.238,"smiles":"NCCCCCCCCCCCN=C(N)NC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016217862","spectrum_index":6078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lebecel","exact_mass":447.117,"inchikey":"FLPWBBIYOXDGSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.125,"smiles":"CNCCOC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)O","spectrum_id":"CCMSLIB00016217863","spectrum_index":6079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CJ-040714","exact_mass":430.258,"inchikey":"OMZWFGGPQLRSMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.266,"smiles":"CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016217864","spectrum_index":6080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"913842-25-8","exact_mass":463.077,"inchikey":"MSWIQSFUBYCFJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.085,"smiles":"CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)N=c2sccn2COP(=O)(O)O)cc1F","spectrum_id":"CCMSLIB00016217865","spectrum_index":6081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.193,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016217866","spectrum_index":6082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEB-1957","exact_mass":325.172,"inchikey":"KQVFVWDJLVOOPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.179,"smiles":"CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1","spectrum_id":"CCMSLIB00016217867","spectrum_index":6083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5073099","exact_mass":440.987,"inchikey":"NTNMAFWBCJVCRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.995,"smiles":"O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2","spectrum_id":"CCMSLIB00016217868","spectrum_index":6084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lexanopadol","exact_mass":364.195,"inchikey":"AMXGKMSRYLZAEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.203,"smiles":"CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016217869","spectrum_index":6085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 5145-52","exact_mass":336.148,"inchikey":"JYVIMETTWDHLFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.155,"smiles":"CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016217871","spectrum_index":6086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP 70676","exact_mass":416.203,"inchikey":"UUPITLNVYVCTFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.211,"smiles":"Cc1nn(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1","spectrum_id":"CCMSLIB00016217872","spectrum_index":6087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darunavir","exact_mass":547.235,"inchikey":"CJBJHOAVZSMMDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.243,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016217873","spectrum_index":6088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silmitasertib","exact_mass":349.062,"inchikey":"MUOKSQABCJCOPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.07,"smiles":"O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1","spectrum_id":"CCMSLIB00016217874","spectrum_index":6089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"medrysone","exact_mass":344.235,"inchikey":"GZENKSODFLBBHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016217875","spectrum_index":6090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BILB 1941","exact_mass":562.259,"inchikey":"JBSNALXXNTWUEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.266,"smiles":"Cn1c(-c2ccccn2)c(C2CCCC2)c2c1cc(C(=O)NC1(C(=O)Nc3ccc(C=CC(=O)O)cc3)CCC1)cc2","spectrum_id":"CCMSLIB00016217876","spectrum_index":6091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACAT-IN-1 cis isomer","exact_mass":419.188,"inchikey":"ZPORBGGQIAIHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.196,"smiles":"O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016217877","spectrum_index":6092},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phylloquinone","exact_mass":450.356,"inchikey":"MBWXNTAXLNYFJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.39,"smiles":"CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C","spectrum_id":"CCMSLIB00016217879","spectrum_index":6093},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phylloquinone","exact_mass":450.356,"inchikey":"MBWXNTAXLNYFJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.319,"smiles":"CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C","spectrum_id":"CCMSLIB00016217880","spectrum_index":6094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phylloquinone","exact_mass":450.356,"inchikey":"MBWXNTAXLNYFJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.364,"smiles":"CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C","spectrum_id":"CCMSLIB00016217881","spectrum_index":6095},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phylloquinone","exact_mass":450.356,"inchikey":"MBWXNTAXLNYFJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.345,"smiles":"CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C","spectrum_id":"CCMSLIB00016217882","spectrum_index":6096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1480","exact_mass":348.102,"inchikey":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.11,"smiles":"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1","spectrum_id":"CCMSLIB00016217883","spectrum_index":6097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydroxypioglitazone","exact_mass":372.115,"inchikey":"OXVFDZYQLGRLCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.123,"smiles":"CC(O)c1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016217884","spectrum_index":6098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivaltinostat","exact_mass":427.247,"inchikey":"AUGCSOFQTDKPSO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.255,"smiles":"CN(C)CCCNC(=O)C(=CCCCCC(=O)NO)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016217885","spectrum_index":6099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zatebradine","exact_mass":456.262,"inchikey":"KEDQCFRVSHYKLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.27,"smiles":"COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1","spectrum_id":"CCMSLIB00016217886","spectrum_index":6100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1208","exact_mass":379.136,"inchikey":"MCUJKPPARUPFJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.144,"smiles":"NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1","spectrum_id":"CCMSLIB00016217887","spectrum_index":6101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valategrast","exact_mass":603.146,"inchikey":"VZVNFRFMDNFPOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.154,"smiles":"CCN(CC)CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl","spectrum_id":"CCMSLIB00016217888","spectrum_index":6102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160581","exact_mass":423.253,"inchikey":"STOUWWVMDQWNCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.261,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(C)N)cc2)CC1","spectrum_id":"CCMSLIB00016217889","spectrum_index":6103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cetraxate","exact_mass":305.163,"inchikey":"FHRSHSOEWXUORL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.171,"smiles":"NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1","spectrum_id":"CCMSLIB00016217891","spectrum_index":6104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelanserin","exact_mass":364.19,"inchikey":"WPKPLSFHHBBLRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.198,"smiles":"O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016217892","spectrum_index":6105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acolbifene","exact_mass":457.225,"inchikey":"DUYNJNWVGIWJRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.233,"smiles":"CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016217893","spectrum_index":6106},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MRK-016","exact_mass":368.171,"inchikey":"QYSYOGCIDRANAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.161,"smiles":"Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1","spectrum_id":"CCMSLIB00016217894","spectrum_index":6107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MRK-016","exact_mass":368.171,"inchikey":"QYSYOGCIDRANAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.179,"smiles":"Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1","spectrum_id":"CCMSLIB00016217895","spectrum_index":6108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1071992-99-8","exact_mass":561.332,"inchikey":"LSXUTRRVVSPWDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.339,"smiles":"CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O","spectrum_id":"CCMSLIB00016217896","spectrum_index":6109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"115313-90-1","exact_mass":381.231,"inchikey":"LRPAEWGHKZNZQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.238,"smiles":"CCOC(=O)CC1CCN(CCOC(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016217897","spectrum_index":6110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ertugliflozin","exact_mass":436.129,"inchikey":"MCIACXAZCBVDEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.137,"smiles":"CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1","spectrum_id":"CCMSLIB00016217898","spectrum_index":6111},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.115,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.104,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016217900","spectrum_index":6112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.114,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.122,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016217901","spectrum_index":6113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Las 30538","exact_mass":451.232,"inchikey":"BIZCZAJFIUSFDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.24,"smiles":"Cc1c(OCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016217902","spectrum_index":6114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL160806","exact_mass":429.231,"inchikey":"WPSYODSLCGCWDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.239,"smiles":"COc1cc(CCNC(C)Cc2c(C#Cc3ccccc3)ccc(OC)c2)cc(OC)c1","spectrum_id":"CCMSLIB00016217903","spectrum_index":6115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acemetacin","exact_mass":415.083,"inchikey":"FSQKKOOTNAMONP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.091,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O","spectrum_id":"CCMSLIB00016217904","spectrum_index":6116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1480","exact_mass":348.101,"inchikey":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.109,"smiles":"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1","spectrum_id":"CCMSLIB00016217905","spectrum_index":6117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160581","exact_mass":423.252,"inchikey":"STOUWWVMDQWNCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.259,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(C)N)cc2)CC1","spectrum_id":"CCMSLIB00016217906","spectrum_index":6118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivaltinostat","exact_mass":427.247,"inchikey":"AUGCSOFQTDKPSO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.255,"smiles":"CN(C)CCCNC(=O)C(=CCCCCC(=O)NO)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016217907","spectrum_index":6119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zatebradine","exact_mass":456.263,"inchikey":"KEDQCFRVSHYKLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.27,"smiles":"COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1","spectrum_id":"CCMSLIB00016217908","spectrum_index":6120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1208","exact_mass":379.135,"inchikey":"MCUJKPPARUPFJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.143,"smiles":"NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1","spectrum_id":"CCMSLIB00016217909","spectrum_index":6121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valategrast","exact_mass":603.146,"inchikey":"VZVNFRFMDNFPOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.154,"smiles":"CCN(CC)CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl","spectrum_id":"CCMSLIB00016217910","spectrum_index":6122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL160806","exact_mass":429.23,"inchikey":"WPSYODSLCGCWDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.238,"smiles":"COc1cc(CCNC(C)Cc2c(C#Cc3ccccc3)ccc(OC)c2)cc(OC)c1","spectrum_id":"CCMSLIB00016217911","spectrum_index":6123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mirabegron","exact_mass":396.162,"inchikey":"PBAPPPCECJKMCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.17,"smiles":"Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1","spectrum_id":"CCMSLIB00016217912","spectrum_index":6124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cetraxate","exact_mass":305.163,"inchikey":"FHRSHSOEWXUORL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.171,"smiles":"NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1","spectrum_id":"CCMSLIB00016217913","spectrum_index":6125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydroxypioglitazone","exact_mass":372.114,"inchikey":"OXVFDZYQLGRLCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.122,"smiles":"CC(O)c1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016217914","spectrum_index":6126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelanserin","exact_mass":364.19,"inchikey":"WPKPLSFHHBBLRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.197,"smiles":"O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016217915","spectrum_index":6127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acolbifene","exact_mass":457.226,"inchikey":"DUYNJNWVGIWJRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.233,"smiles":"CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016217916","spectrum_index":6128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MRK-016","exact_mass":368.172,"inchikey":"QYSYOGCIDRANAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.18,"smiles":"Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1","spectrum_id":"CCMSLIB00016217918","spectrum_index":6129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1071992-99-8","exact_mass":561.332,"inchikey":"LSXUTRRVVSPWDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.34,"smiles":"CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O","spectrum_id":"CCMSLIB00016217919","spectrum_index":6130},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1071992-99-8","exact_mass":561.332,"inchikey":"LSXUTRRVVSPWDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.322,"smiles":"CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O","spectrum_id":"CCMSLIB00016217920","spectrum_index":6131},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BEFLOXATONE","exact_mass":349.114,"inchikey":"IALVDLPLCLFBCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.104,"smiles":"COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016217921","spectrum_index":6132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"115313-90-1","exact_mass":381.231,"inchikey":"LRPAEWGHKZNZQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.239,"smiles":"CCOC(=O)CC1CCN(CCOC(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016217922","spectrum_index":6133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ertugliflozin","exact_mass":436.128,"inchikey":"MCIACXAZCBVDEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.136,"smiles":"CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1","spectrum_id":"CCMSLIB00016217923","spectrum_index":6134},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.114,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.104,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016217924","spectrum_index":6135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.114,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.122,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016217925","spectrum_index":6136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Las 30538","exact_mass":451.233,"inchikey":"BIZCZAJFIUSFDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.241,"smiles":"Cc1c(OCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016217926","spectrum_index":6137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acemetacin","exact_mass":415.082,"inchikey":"FSQKKOOTNAMONP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.09,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O","spectrum_id":"CCMSLIB00016217927","spectrum_index":6138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160581","exact_mass":423.253,"inchikey":"STOUWWVMDQWNCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.261,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(C)N)cc2)CC1","spectrum_id":"CCMSLIB00016217928","spectrum_index":6139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1480","exact_mass":348.102,"inchikey":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.11,"smiles":"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1","spectrum_id":"CCMSLIB00016217929","spectrum_index":6140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zatebradine","exact_mass":456.263,"inchikey":"KEDQCFRVSHYKLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.271,"smiles":"COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1","spectrum_id":"CCMSLIB00016217930","spectrum_index":6141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1208","exact_mass":379.136,"inchikey":"MCUJKPPARUPFJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.143,"smiles":"NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1","spectrum_id":"CCMSLIB00016217931","spectrum_index":6142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valategrast","exact_mass":603.143,"inchikey":"VZVNFRFMDNFPOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.151,"smiles":"CCN(CC)CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl","spectrum_id":"CCMSLIB00016217932","spectrum_index":6143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL160806","exact_mass":429.231,"inchikey":"WPSYODSLCGCWDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.239,"smiles":"COc1cc(CCNC(C)Cc2c(C#Cc3ccccc3)ccc(OC)c2)cc(OC)c1","spectrum_id":"CCMSLIB00016217933","spectrum_index":6144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acemetacin","exact_mass":415.083,"inchikey":"FSQKKOOTNAMONP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.09,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O","spectrum_id":"CCMSLIB00016217934","spectrum_index":6145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cetraxate","exact_mass":305.163,"inchikey":"FHRSHSOEWXUORL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.171,"smiles":"NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1","spectrum_id":"CCMSLIB00016217935","spectrum_index":6146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydroxypioglitazone","exact_mass":372.115,"inchikey":"OXVFDZYQLGRLCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.122,"smiles":"CC(O)c1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016217936","spectrum_index":6147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivaltinostat","exact_mass":427.247,"inchikey":"AUGCSOFQTDKPSO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.255,"smiles":"CN(C)CCCNC(=O)C(=CCCCCC(=O)NO)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016217937","spectrum_index":6148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelanserin","exact_mass":364.191,"inchikey":"WPKPLSFHHBBLRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.199,"smiles":"O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016217938","spectrum_index":6149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acolbifene","exact_mass":457.226,"inchikey":"DUYNJNWVGIWJRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.234,"smiles":"CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016217939","spectrum_index":6150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MRK-016","exact_mass":368.171,"inchikey":"QYSYOGCIDRANAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.179,"smiles":"Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1","spectrum_id":"CCMSLIB00016217940","spectrum_index":6151},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1071992-99-8","exact_mass":561.329,"inchikey":"LSXUTRRVVSPWDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.319,"smiles":"CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O","spectrum_id":"CCMSLIB00016217942","spectrum_index":6152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1071992-99-8","exact_mass":561.329,"inchikey":"LSXUTRRVVSPWDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.337,"smiles":"CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O","spectrum_id":"CCMSLIB00016217943","spectrum_index":6153},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BEFLOXATONE","exact_mass":349.114,"inchikey":"IALVDLPLCLFBCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.104,"smiles":"COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016217944","spectrum_index":6154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"115313-90-1","exact_mass":381.231,"inchikey":"LRPAEWGHKZNZQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.239,"smiles":"CCOC(=O)CC1CCN(CCOC(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016217945","spectrum_index":6155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ertugliflozin","exact_mass":436.129,"inchikey":"MCIACXAZCBVDEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.137,"smiles":"CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1","spectrum_id":"CCMSLIB00016217946","spectrum_index":6156},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ertugliflozin","exact_mass":436.128,"inchikey":"MCIACXAZCBVDEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.118,"smiles":"CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1","spectrum_id":"CCMSLIB00016217947","spectrum_index":6157},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.114,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.104,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016217948","spectrum_index":6158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.114,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.122,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016217949","spectrum_index":6159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Las 30538","exact_mass":451.233,"inchikey":"BIZCZAJFIUSFDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.241,"smiles":"Cc1c(OCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016217950","spectrum_index":6160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rgw-2568","exact_mass":370.248,"inchikey":"YRDMAGHINYDFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.256,"smiles":"Cn1nc(N)nc1NCCCOc1cccc2c1CCC2N1CCCCC1","spectrum_id":"CCMSLIB00016217951","spectrum_index":6161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163152","exact_mass":310.18,"inchikey":"JWSRSTWSGQGPBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.187,"smiles":"CNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1","spectrum_id":"CCMSLIB00016217952","spectrum_index":6162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cloximate","exact_mass":298.108,"inchikey":"TXUGZLRUFAAHAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.116,"smiles":"CC(=NOCC(=O)OCCN(C)C)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016217953","spectrum_index":6163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ensaculin","exact_mass":452.231,"inchikey":"FQELZLMTAPJJOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.239,"smiles":"COc1c(OCCCN2CCN(c3ccccc3OC)CC2)cc2c(C)c(C)c(=O)oc2c1","spectrum_id":"CCMSLIB00016217954","spectrum_index":6164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PIPAMAZINE","exact_mass":401.133,"inchikey":"OSJJYEUEJRVVOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.141,"smiles":"NC(=O)C1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016217955","spectrum_index":6165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurandrenolide","exact_mass":436.226,"inchikey":"POPFMWWJOGLOIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.234,"smiles":"CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016217956","spectrum_index":6166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NKP608","exact_mass":619.147,"inchikey":"NXLUTEDAEFXMQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":620.154,"smiles":"O=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016217957","spectrum_index":6167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofarabine","exact_mass":303.054,"inchikey":"WDDPHFBMKLOVOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.062,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1","spectrum_id":"CCMSLIB00016217958","spectrum_index":6168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.282,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016217959","spectrum_index":6169},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.264,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016217960","spectrum_index":6170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP5878","exact_mass":407.141,"inchikey":"VDZZYOJYLLNBTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.149,"smiles":"COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F","spectrum_id":"CCMSLIB00016217961","spectrum_index":6171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163251","exact_mass":469.179,"inchikey":"NEUDMIOOGFWIIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.187,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016217962","spectrum_index":6172},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163251","exact_mass":469.179,"inchikey":"NEUDMIOOGFWIIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.169,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016217963","spectrum_index":6173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-28611","exact_mass":383.258,"inchikey":"ONXJNAIZJKLJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.266,"smiles":"COc1c2c(ccc1)c(C(=O)N1CCN(C)C(C)C1)cn2CC1CCCCC1","spectrum_id":"CCMSLIB00016217964","spectrum_index":6174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lifirafenib","exact_mass":478.125,"inchikey":"NGFFVZQXSRKHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.133,"smiles":"O=C1CCc2c(Oc3cc4c(cc3)OC3C(c5nc6c(cc(C(F)(F)F)cc6)[nH]5)C43)ccnc2N1","spectrum_id":"CCMSLIB00016217967","spectrum_index":6175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitoglitazone","exact_mass":370.099,"inchikey":"IRNJSRAGRIZIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.107,"smiles":"CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016217969","spectrum_index":6176},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9765574","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.075,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016217970","spectrum_index":6177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9765574","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.093,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016217971","spectrum_index":6178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"166974-22-7","exact_mass":400.038,"inchikey":"VDIRQCDDCGAGET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.046,"smiles":"O=C(O)c1c(C=C2CCN(c3ccccc3)C2=O)c2c(cc(Cl)cc2Cl)[nH]1","spectrum_id":"CCMSLIB00016217973","spectrum_index":6179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-QCP8DW2G1R","exact_mass":465.215,"inchikey":"IUCZODKTVLKZLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.223,"smiles":"COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1","spectrum_id":"CCMSLIB00016217974","spectrum_index":6180},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-QCP8DW2G1R","exact_mass":465.215,"inchikey":"IUCZODKTVLKZLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.205,"smiles":"COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1","spectrum_id":"CCMSLIB00016217975","spectrum_index":6181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rgw-2568","exact_mass":370.248,"inchikey":"YRDMAGHINYDFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.256,"smiles":"Cn1nc(N)nc1NCCCOc1cccc2c1CCC2N1CCCCC1","spectrum_id":"CCMSLIB00016217976","spectrum_index":6182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cloximate","exact_mass":298.108,"inchikey":"TXUGZLRUFAAHAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.116,"smiles":"CC(=NOCC(=O)OCCN(C)C)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016217977","spectrum_index":6183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PIPAMAZINE","exact_mass":401.133,"inchikey":"OSJJYEUEJRVVOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.141,"smiles":"NC(=O)C1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016217978","spectrum_index":6184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NKP608","exact_mass":619.146,"inchikey":"NXLUTEDAEFXMQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":620.154,"smiles":"O=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016217979","spectrum_index":6185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofarabine","exact_mass":303.054,"inchikey":"WDDPHFBMKLOVOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.061,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1","spectrum_id":"CCMSLIB00016217980","spectrum_index":6186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163152","exact_mass":310.179,"inchikey":"JWSRSTWSGQGPBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.187,"smiles":"CNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1","spectrum_id":"CCMSLIB00016217981","spectrum_index":6187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.275,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.282,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016217982","spectrum_index":6188},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.275,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.264,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016217983","spectrum_index":6189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP5878","exact_mass":407.141,"inchikey":"VDZZYOJYLLNBTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.149,"smiles":"COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F","spectrum_id":"CCMSLIB00016217984","spectrum_index":6190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163251","exact_mass":469.179,"inchikey":"NEUDMIOOGFWIIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.187,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016217985","spectrum_index":6191},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163251","exact_mass":469.179,"inchikey":"NEUDMIOOGFWIIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.169,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016217986","spectrum_index":6192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-28611","exact_mass":383.258,"inchikey":"ONXJNAIZJKLJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.266,"smiles":"COc1c2c(ccc1)c(C(=O)N1CCN(C)C(C)C1)cn2CC1CCCCC1","spectrum_id":"CCMSLIB00016217987","spectrum_index":6193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurandrenolide","exact_mass":436.227,"inchikey":"POPFMWWJOGLOIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.235,"smiles":"CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016217988","spectrum_index":6194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lifirafenib","exact_mass":478.126,"inchikey":"NGFFVZQXSRKHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.134,"smiles":"O=C1CCc2c(Oc3cc4c(cc3)OC3C(c5nc6c(cc(C(F)(F)F)cc6)[nH]5)C43)ccnc2N1","spectrum_id":"CCMSLIB00016217989","spectrum_index":6195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitoglitazone","exact_mass":370.098,"inchikey":"IRNJSRAGRIZIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.106,"smiles":"CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016217990","spectrum_index":6196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9765574","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.093,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016217992","spectrum_index":6197},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9765574","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.075,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016217993","spectrum_index":6198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-QCP8DW2G1R","exact_mass":465.215,"inchikey":"IUCZODKTVLKZLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.223,"smiles":"COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1","spectrum_id":"CCMSLIB00016217994","spectrum_index":6199},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-QCP8DW2G1R","exact_mass":465.215,"inchikey":"IUCZODKTVLKZLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.205,"smiles":"COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1","spectrum_id":"CCMSLIB00016217995","spectrum_index":6200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rgw-2568","exact_mass":370.248,"inchikey":"YRDMAGHINYDFEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.256,"smiles":"Cn1nc(N)nc1NCCCOc1cccc2c1CCC2N1CCCCC1","spectrum_id":"CCMSLIB00016217996","spectrum_index":6201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cloximate","exact_mass":298.108,"inchikey":"TXUGZLRUFAAHAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.116,"smiles":"CC(=NOCC(=O)OCCN(C)C)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016217997","spectrum_index":6202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PIPAMAZINE","exact_mass":401.133,"inchikey":"OSJJYEUEJRVVOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.141,"smiles":"NC(=O)C1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016217998","spectrum_index":6203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NKP608","exact_mass":619.146,"inchikey":"NXLUTEDAEFXMQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":620.154,"smiles":"O=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00016217999","spectrum_index":6204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofarabine","exact_mass":303.053,"inchikey":"WDDPHFBMKLOVOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.061,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1","spectrum_id":"CCMSLIB00016218000","spectrum_index":6205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163152","exact_mass":310.18,"inchikey":"JWSRSTWSGQGPBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.187,"smiles":"CNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1","spectrum_id":"CCMSLIB00016218001","spectrum_index":6206},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.263,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016218002","spectrum_index":6207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-FHV8MGN2OE","exact_mass":513.274,"inchikey":"DIWDGCJUJQGVOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.281,"smiles":"CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00016218003","spectrum_index":6208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP5878","exact_mass":407.141,"inchikey":"VDZZYOJYLLNBTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.148,"smiles":"COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F","spectrum_id":"CCMSLIB00016218004","spectrum_index":6209},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163251","exact_mass":469.178,"inchikey":"NEUDMIOOGFWIIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.168,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016218005","spectrum_index":6210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163251","exact_mass":469.178,"inchikey":"NEUDMIOOGFWIIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.186,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016218006","spectrum_index":6211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-28611","exact_mass":383.258,"inchikey":"ONXJNAIZJKLJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.266,"smiles":"COc1c2c(ccc1)c(C(=O)N1CCN(C)C(C)C1)cn2CC1CCCCC1","spectrum_id":"CCMSLIB00016218007","spectrum_index":6212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurandrenolide","exact_mass":436.226,"inchikey":"POPFMWWJOGLOIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.234,"smiles":"CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218009","spectrum_index":6213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lifirafenib","exact_mass":478.125,"inchikey":"NGFFVZQXSRKHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.133,"smiles":"O=C1CCc2c(Oc3cc4c(cc3)OC3C(c5nc6c(cc(C(F)(F)F)cc6)[nH]5)C43)ccnc2N1","spectrum_id":"CCMSLIB00016218010","spectrum_index":6214},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitoglitazone","exact_mass":370.098,"inchikey":"IRNJSRAGRIZIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.088,"smiles":"CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016218011","spectrum_index":6215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitoglitazone","exact_mass":370.098,"inchikey":"IRNJSRAGRIZIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.106,"smiles":"CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016218012","spectrum_index":6216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9765574","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.093,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016218013","spectrum_index":6217},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9765574","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.075,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016218014","spectrum_index":6218},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-QCP8DW2G1R","exact_mass":465.215,"inchikey":"IUCZODKTVLKZLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.205,"smiles":"COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1","spectrum_id":"CCMSLIB00016218015","spectrum_index":6219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-QCP8DW2G1R","exact_mass":465.215,"inchikey":"IUCZODKTVLKZLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.223,"smiles":"COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1","spectrum_id":"CCMSLIB00016218016","spectrum_index":6220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arbaprostil","exact_mass":366.239,"inchikey":"XSGQFHNPNWBVPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.247,"smiles":"CCCCCC(C)(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O","spectrum_id":"CCMSLIB00016218017","spectrum_index":6221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"21-ACETOXYPREGNENOLONE","exact_mass":374.244,"inchikey":"MDJRZSNPHZEMJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.251,"smiles":"CC(=O)OCC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016218018","spectrum_index":6222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niperotidine","exact_mass":434.163,"inchikey":"HXRSXEDVVARPHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.17,"smiles":"CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2cc3c(cc2)OCO3)o1","spectrum_id":"CCMSLIB00016218019","spectrum_index":6223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163599","exact_mass":313.098,"inchikey":"RZDKBAJAXCZIIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.106,"smiles":"CC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12","spectrum_id":"CCMSLIB00016218020","spectrum_index":6224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befiradol","exact_mass":393.142,"inchikey":"PKZXLMVXBZICTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.15,"smiles":"Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016218021","spectrum_index":6225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flavoxate","exact_mass":391.178,"inchikey":"SPIUTQOUKAMGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.186,"smiles":"Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016218022","spectrum_index":6226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5847783","exact_mass":431.115,"inchikey":"PFILPMPYQRNYAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.123,"smiles":"Cc1nc(Cl)c(Cl)n1CCCCN1CC=C(c2cc(C(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016218023","spectrum_index":6227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD0176078","exact_mass":388.233,"inchikey":"QGJKMAIASNMXFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.241,"smiles":"CNC(CC(C)C)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016218024","spectrum_index":6228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bibs 39","exact_mass":524.279,"inchikey":"OLQFKFSAJNUOPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.287,"smiles":"CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016218025","spectrum_index":6229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMCINAFIDE","exact_mass":496.226,"inchikey":"HCKFPALGXKOOBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.234,"smiles":"CC1(c2ccccc2)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218026","spectrum_index":6230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc 18750","exact_mass":354.158,"inchikey":"SMFUDVJKOUBSBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.166,"smiles":"COc1cccc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)c1","spectrum_id":"CCMSLIB00016218027","spectrum_index":6231},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucindolol","exact_mass":363.195,"inchikey":"FBMYKMYQHCBIGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.185,"smiles":"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N","spectrum_id":"CCMSLIB00016218028","spectrum_index":6232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucindolol","exact_mass":363.195,"inchikey":"FBMYKMYQHCBIGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.203,"smiles":"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N","spectrum_id":"CCMSLIB00016218030","spectrum_index":6233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telomerase-IN-1","exact_mass":386.164,"inchikey":"FDXXXOGKSMENLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.172,"smiles":"COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016218031","spectrum_index":6234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SAR-260301","exact_mass":354.17,"inchikey":"UAXHPOBBKRWJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.178,"smiles":"CC1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1","spectrum_id":"CCMSLIB00016218032","spectrum_index":6235},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SAR-260301","exact_mass":354.17,"inchikey":"UAXHPOBBKRWJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.16,"smiles":"CC1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1","spectrum_id":"CCMSLIB00016218033","spectrum_index":6236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vismodegib","exact_mass":420.01,"inchikey":"BPQMGSKTAYIVFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.018,"smiles":"CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016218034","spectrum_index":6237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12023174","exact_mass":447.14,"inchikey":"MGPUNPTXLIXELQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.148,"smiles":"CCN=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1)N1CC(CC)C=N1","spectrum_id":"CCMSLIB00016218035","spectrum_index":6238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Afacifenacin","exact_mass":481.198,"inchikey":"IJUMFEAYOMCXAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.205,"smiles":"O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016218036","spectrum_index":6239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vestipitant","exact_mass":491.18,"inchikey":"SBBYBXSFWOLDDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.188,"smiles":"Cc1c(C2CNCCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1","spectrum_id":"CCMSLIB00016218037","spectrum_index":6240},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162886","exact_mass":439.19,"inchikey":"RDMAIWUBAYRHIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.154,"smiles":"Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016218040","spectrum_index":6241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162886","exact_mass":439.19,"inchikey":"RDMAIWUBAYRHIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.198,"smiles":"Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016218041","spectrum_index":6242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ambrisentan","exact_mass":378.159,"inchikey":"OUJTZYPIHDYQMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.167,"smiles":"COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O","spectrum_id":"CCMSLIB00016218042","spectrum_index":6243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(1-Hydroxy-(E,E)-5,9,13-trimethyl-4,8,12-tetradecatrienyl]phosphonic acid","exact_mass":330.196,"inchikey":"DGYHDUBEKYZCRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.204,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCCC(O)P(=O)(O)O","spectrum_id":"CCMSLIB00016218043","spectrum_index":6244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TICOLUBANT","exact_mass":459.046,"inchikey":"ZJLFOOWTDISDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.054,"smiles":"O=C(O)C=Cc1c(OCCc2ccccc2)ccc(CSc2c(Cl)cccc2Cl)n1","spectrum_id":"CCMSLIB00016218044","spectrum_index":6245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163599","exact_mass":313.098,"inchikey":"RZDKBAJAXCZIIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.106,"smiles":"CC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12","spectrum_id":"CCMSLIB00016218045","spectrum_index":6246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befiradol","exact_mass":393.142,"inchikey":"PKZXLMVXBZICTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.15,"smiles":"Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016218046","spectrum_index":6247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5847783","exact_mass":431.114,"inchikey":"PFILPMPYQRNYAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.122,"smiles":"Cc1nc(Cl)c(Cl)n1CCCCN1CC=C(c2cc(C(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016218047","spectrum_index":6248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL82680","exact_mass":297.137,"inchikey":"YGAOTBPXVDJZCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.144,"smiles":"CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2","spectrum_id":"CCMSLIB00016218048","spectrum_index":6249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD0176078","exact_mass":388.233,"inchikey":"QGJKMAIASNMXFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.241,"smiles":"CNC(CC(C)C)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016218049","spectrum_index":6250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bibs 39","exact_mass":524.279,"inchikey":"OLQFKFSAJNUOPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.287,"smiles":"CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016218050","spectrum_index":6251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vestipitant","exact_mass":491.181,"inchikey":"SBBYBXSFWOLDDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.189,"smiles":"Cc1c(C2CNCCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1","spectrum_id":"CCMSLIB00016218051","spectrum_index":6252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc 18750","exact_mass":354.158,"inchikey":"SMFUDVJKOUBSBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.166,"smiles":"COc1cccc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)c1","spectrum_id":"CCMSLIB00016218052","spectrum_index":6253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niperotidine","exact_mass":434.163,"inchikey":"HXRSXEDVVARPHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.171,"smiles":"CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2cc3c(cc2)OCO3)o1","spectrum_id":"CCMSLIB00016218053","spectrum_index":6254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flavoxate","exact_mass":391.179,"inchikey":"SPIUTQOUKAMGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.187,"smiles":"Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016218054","spectrum_index":6255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucindolol","exact_mass":363.195,"inchikey":"FBMYKMYQHCBIGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.203,"smiles":"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N","spectrum_id":"CCMSLIB00016218055","spectrum_index":6256},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucindolol","exact_mass":363.195,"inchikey":"FBMYKMYQHCBIGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.185,"smiles":"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N","spectrum_id":"CCMSLIB00016218056","spectrum_index":6257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telomerase-IN-1","exact_mass":386.164,"inchikey":"FDXXXOGKSMENLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.172,"smiles":"COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016218057","spectrum_index":6258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vismodegib","exact_mass":420.01,"inchikey":"BPQMGSKTAYIVFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.018,"smiles":"CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016218058","spectrum_index":6259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12023174","exact_mass":447.14,"inchikey":"MGPUNPTXLIXELQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.148,"smiles":"CCN=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1)N1CC(CC)C=N1","spectrum_id":"CCMSLIB00016218059","spectrum_index":6260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Afacifenacin","exact_mass":481.198,"inchikey":"IJUMFEAYOMCXAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.206,"smiles":"O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016218060","spectrum_index":6261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162886","exact_mass":439.191,"inchikey":"RDMAIWUBAYRHIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.199,"smiles":"Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016218061","spectrum_index":6262},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162886","exact_mass":439.191,"inchikey":"RDMAIWUBAYRHIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.181,"smiles":"Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016218062","spectrum_index":6263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMCINAFIDE","exact_mass":496.226,"inchikey":"HCKFPALGXKOOBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.234,"smiles":"CC1(c2ccccc2)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218063","spectrum_index":6264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TICOLUBANT","exact_mass":459.047,"inchikey":"ZJLFOOWTDISDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.055,"smiles":"O=C(O)C=Cc1c(OCCc2ccccc2)ccc(CSc2c(Cl)cccc2Cl)n1","spectrum_id":"CCMSLIB00016218064","spectrum_index":6265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ambrisentan","exact_mass":378.165,"inchikey":"OUJTZYPIHDYQMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.173,"smiles":"COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O","spectrum_id":"CCMSLIB00016218065","spectrum_index":6266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163599","exact_mass":313.098,"inchikey":"RZDKBAJAXCZIIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.106,"smiles":"CC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12","spectrum_id":"CCMSLIB00016218066","spectrum_index":6267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befiradol","exact_mass":393.142,"inchikey":"PKZXLMVXBZICTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.15,"smiles":"Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016218067","spectrum_index":6268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5847783","exact_mass":431.114,"inchikey":"PFILPMPYQRNYAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.122,"smiles":"Cc1nc(Cl)c(Cl)n1CCCCN1CC=C(c2cc(C(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016218068","spectrum_index":6269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL82680","exact_mass":297.136,"inchikey":"YGAOTBPXVDJZCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.144,"smiles":"CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2","spectrum_id":"CCMSLIB00016218069","spectrum_index":6270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD0176078","exact_mass":388.233,"inchikey":"QGJKMAIASNMXFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.241,"smiles":"CNC(CC(C)C)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016218070","spectrum_index":6271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bibs 39","exact_mass":524.279,"inchikey":"OLQFKFSAJNUOPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.286,"smiles":"CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016218071","spectrum_index":6272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vestipitant","exact_mass":491.181,"inchikey":"SBBYBXSFWOLDDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.189,"smiles":"Cc1c(C2CNCCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1","spectrum_id":"CCMSLIB00016218072","spectrum_index":6273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TICOLUBANT","exact_mass":459.046,"inchikey":"ZJLFOOWTDISDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.054,"smiles":"O=C(O)C=Cc1c(OCCc2ccccc2)ccc(CSc2c(Cl)cccc2Cl)n1","spectrum_id":"CCMSLIB00016218073","spectrum_index":6274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc 18750","exact_mass":354.158,"inchikey":"SMFUDVJKOUBSBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.166,"smiles":"COc1cccc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)c1","spectrum_id":"CCMSLIB00016218074","spectrum_index":6275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niperotidine","exact_mass":434.162,"inchikey":"HXRSXEDVVARPHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.17,"smiles":"CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2cc3c(cc2)OCO3)o1","spectrum_id":"CCMSLIB00016218075","spectrum_index":6276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flavoxate","exact_mass":391.179,"inchikey":"SPIUTQOUKAMGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.187,"smiles":"Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016218076","spectrum_index":6277},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucindolol","exact_mass":363.195,"inchikey":"FBMYKMYQHCBIGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.185,"smiles":"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N","spectrum_id":"CCMSLIB00016218077","spectrum_index":6278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucindolol","exact_mass":363.195,"inchikey":"FBMYKMYQHCBIGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.203,"smiles":"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N","spectrum_id":"CCMSLIB00016218078","spectrum_index":6279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telomerase-IN-1","exact_mass":386.165,"inchikey":"FDXXXOGKSMENLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.173,"smiles":"COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016218079","spectrum_index":6280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vismodegib","exact_mass":420.01,"inchikey":"BPQMGSKTAYIVFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.018,"smiles":"CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016218080","spectrum_index":6281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12023174","exact_mass":447.14,"inchikey":"MGPUNPTXLIXELQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.148,"smiles":"CCN=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1)N1CC(CC)C=N1","spectrum_id":"CCMSLIB00016218081","spectrum_index":6282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U0126","exact_mass":380.088,"inchikey":"DVEXZJFMOKTQEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.095,"smiles":"N#CC(=C(N)Sc1ccccc1N)C(C#N)=C(N)Sc1ccccc1N","spectrum_id":"CCMSLIB00016218082","spectrum_index":6283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Afacifenacin","exact_mass":481.198,"inchikey":"IJUMFEAYOMCXAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.206,"smiles":"O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016218083","spectrum_index":6284},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162886","exact_mass":439.191,"inchikey":"RDMAIWUBAYRHIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.181,"smiles":"Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016218084","spectrum_index":6285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162886","exact_mass":439.191,"inchikey":"RDMAIWUBAYRHIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.199,"smiles":"Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016218085","spectrum_index":6286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ambrisentan","exact_mass":378.159,"inchikey":"OUJTZYPIHDYQMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.167,"smiles":"COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O","spectrum_id":"CCMSLIB00016218086","spectrum_index":6287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMCINAFIDE","exact_mass":496.227,"inchikey":"HCKFPALGXKOOBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.234,"smiles":"CC1(c2ccccc2)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218087","spectrum_index":6288},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(1-Hydroxy-(E,E)-5,9,13-trimethyl-4,8,12-tetradecatrienyl]phosphonic acid","exact_mass":330.196,"inchikey":"DGYHDUBEKYZCRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.186,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCCC(O)P(=O)(O)O","spectrum_id":"CCMSLIB00016218088","spectrum_index":6289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(1-Hydroxy-(E,E)-5,9,13-trimethyl-4,8,12-tetradecatrienyl]phosphonic acid","exact_mass":330.196,"inchikey":"DGYHDUBEKYZCRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.204,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCCC(O)P(=O)(O)O","spectrum_id":"CCMSLIB00016218089","spectrum_index":6290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"staurosporine","exact_mass":466.2,"inchikey":"HKSZLNNOFSGOKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.208,"smiles":"CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31","spectrum_id":"CCMSLIB00016218090","spectrum_index":6291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNA6OE48DO","exact_mass":497.27,"inchikey":"JNKQAHJZAUFSLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.278,"smiles":"CCN(CC)CCOc1ccc(C2CC3(C)C(O)CCC3C3CCc4c(ccc(O)c4Cl)C23)cc1","spectrum_id":"CCMSLIB00016218091","spectrum_index":6292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gepotidacin","exact_mass":448.223,"inchikey":"PZFAZQUREQIODZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.23,"smiles":"O=c1ccc2c3n1CC(CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2","spectrum_id":"CCMSLIB00016218093","spectrum_index":6293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denopamine","exact_mass":317.163,"inchikey":"VHSBBVZJABQOSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.171,"smiles":"COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016218094","spectrum_index":6294},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denopamine","exact_mass":317.163,"inchikey":"VHSBBVZJABQOSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.153,"smiles":"COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016218095","spectrum_index":6295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0575","exact_mass":377.085,"inchikey":"BAZRWWGASYWYGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.093,"smiles":"NC1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1","spectrum_id":"CCMSLIB00016218096","spectrum_index":6296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-690514","exact_mass":368.196,"inchikey":"CSGQVNMSRKWUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.204,"smiles":"COc1cccc(Nc2ncnn3ccc(CN4CCC(N)C(O)C4)c23)c1","spectrum_id":"CCMSLIB00016218097","spectrum_index":6297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TOLAMOLOL","exact_mass":344.174,"inchikey":"SKQDKFOTIPJUSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.181,"smiles":"Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1","spectrum_id":"CCMSLIB00016218099","spectrum_index":6298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Otenzepad","exact_mass":421.248,"inchikey":"UBRKDAVQCKZSPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.256,"smiles":"CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2c1nccc2","spectrum_id":"CCMSLIB00016218100","spectrum_index":6299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmetazole","exact_mass":471.045,"inchikey":"SNBUBQHDYVFSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.053,"smiles":"COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21","spectrum_id":"CCMSLIB00016218101","spectrum_index":6300},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmetazole","exact_mass":471.045,"inchikey":"SNBUBQHDYVFSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.035,"smiles":"COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21","spectrum_id":"CCMSLIB00016218102","spectrum_index":6301},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"217645-70-0","exact_mass":434.153,"inchikey":"XQYASZNUFDVMFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.142,"smiles":"CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218103","spectrum_index":6302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"217645-70-0","exact_mass":434.153,"inchikey":"XQYASZNUFDVMFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.161,"smiles":"CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218104","spectrum_index":6303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flumeridone","exact_mass":443.152,"inchikey":"CNBMQDMRPDUMDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.16,"smiles":"O=c1[nH]c2c(ccc(F)c2)n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016218105","spectrum_index":6304},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-261991","exact_mass":443.208,"inchikey":"KYNHWVSHYKPILI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.198,"smiles":"CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1","spectrum_id":"CCMSLIB00016218107","spectrum_index":6305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-261991","exact_mass":443.208,"inchikey":"KYNHWVSHYKPILI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.216,"smiles":"CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1","spectrum_id":"CCMSLIB00016218108","spectrum_index":6306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1441123","exact_mass":481.259,"inchikey":"VCBIBVVLZLAVMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.267,"smiles":"O=C(Nc1cccc(C2CCCN(c3c4cc[nH]c4ncn3)C2)c1)Nc1ccccc1N1CCCC1","spectrum_id":"CCMSLIB00016218109","spectrum_index":6307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BVT-74316","exact_mass":416.141,"inchikey":"UPQJYTNALAIZCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.148,"smiles":"COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1","spectrum_id":"CCMSLIB00016218110","spectrum_index":6308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-932481","exact_mass":445.203,"inchikey":"NDVMOVOEROCRIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.211,"smiles":"CNc1nc(Nc2cc(OC)c(-n3cnc(C)n3)cc2)nc2c1CCC2c1ccc(F)cc1","spectrum_id":"CCMSLIB00016218111","spectrum_index":6309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vilanterol","exact_mass":485.174,"inchikey":"DAFYYTQWSAWIGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.182,"smiles":"OCc1c(O)ccc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1","spectrum_id":"CCMSLIB00016218112","spectrum_index":6310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL77933","exact_mass":458.036,"inchikey":"BZGHPHUNZKSCKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.043,"smiles":"FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(Br)c1","spectrum_id":"CCMSLIB00016218114","spectrum_index":6311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HALOMETASONE","exact_mass":444.151,"inchikey":"GGXMRPUKBWXVHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.159,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016218115","spectrum_index":6312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilomilast","exact_mass":343.179,"inchikey":"CFBUZOUXXHZCFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.187,"smiles":"COc1c(OC2CCCC2)cc(C2(C#N)CCC(C(=O)O)CC2)cc1","spectrum_id":"CCMSLIB00016218116","spectrum_index":6313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TICABESONE PROPIONATE","exact_mass":482.194,"inchikey":"DRXCUKXWTNOXTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.202,"smiles":"CCC(=O)OC1(C(=O)SC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016218117","spectrum_index":6314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL390261","exact_mass":448.142,"inchikey":"ZXDVXXJLOXLGBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.149,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccccc3)n2)CC1","spectrum_id":"CCMSLIB00016218118","spectrum_index":6315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gepotidacin","exact_mass":448.222,"inchikey":"PZFAZQUREQIODZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.23,"smiles":"O=c1ccc2c3n1CC(CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2","spectrum_id":"CCMSLIB00016218119","spectrum_index":6316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNA6OE48DO","exact_mass":497.269,"inchikey":"JNKQAHJZAUFSLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.277,"smiles":"CCN(CC)CCOc1ccc(C2CC3(C)C(O)CCC3C3CCc4c(ccc(O)c4Cl)C23)cc1","spectrum_id":"CCMSLIB00016218120","spectrum_index":6317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denopamine","exact_mass":317.162,"inchikey":"VHSBBVZJABQOSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.17,"smiles":"COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016218121","spectrum_index":6318},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denopamine","exact_mass":317.162,"inchikey":"VHSBBVZJABQOSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.159,"smiles":"COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016218122","spectrum_index":6319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0575","exact_mass":377.084,"inchikey":"BAZRWWGASYWYGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.092,"smiles":"NC1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1","spectrum_id":"CCMSLIB00016218123","spectrum_index":6320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-690514","exact_mass":368.196,"inchikey":"CSGQVNMSRKWUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.204,"smiles":"COc1cccc(Nc2ncnn3ccc(CN4CCC(N)C(O)C4)c23)c1","spectrum_id":"CCMSLIB00016218124","spectrum_index":6321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TOLAMOLOL","exact_mass":344.174,"inchikey":"SKQDKFOTIPJUSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.182,"smiles":"Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1","spectrum_id":"CCMSLIB00016218125","spectrum_index":6322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Otenzepad","exact_mass":421.248,"inchikey":"UBRKDAVQCKZSPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.255,"smiles":"CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2c1nccc2","spectrum_id":"CCMSLIB00016218126","spectrum_index":6323},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmetazole","exact_mass":471.044,"inchikey":"SNBUBQHDYVFSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.034,"smiles":"COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21","spectrum_id":"CCMSLIB00016218127","spectrum_index":6324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmetazole","exact_mass":471.043,"inchikey":"SNBUBQHDYVFSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.051,"smiles":"COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21","spectrum_id":"CCMSLIB00016218128","spectrum_index":6325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"217645-70-0","exact_mass":434.152,"inchikey":"XQYASZNUFDVMFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.16,"smiles":"CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218129","spectrum_index":6326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flumeridone","exact_mass":443.152,"inchikey":"CNBMQDMRPDUMDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.16,"smiles":"O=c1[nH]c2c(ccc(F)c2)n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016218130","spectrum_index":6327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-261991","exact_mass":443.207,"inchikey":"KYNHWVSHYKPILI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.215,"smiles":"CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1","spectrum_id":"CCMSLIB00016218132","spectrum_index":6328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1441123","exact_mass":481.26,"inchikey":"VCBIBVVLZLAVMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.267,"smiles":"O=C(Nc1cccc(C2CCCN(c3c4cc[nH]c4ncn3)C2)c1)Nc1ccccc1N1CCCC1","spectrum_id":"CCMSLIB00016218134","spectrum_index":6329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BVT-74316","exact_mass":416.141,"inchikey":"UPQJYTNALAIZCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.148,"smiles":"COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1","spectrum_id":"CCMSLIB00016218135","spectrum_index":6330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"staurosporine","exact_mass":466.2,"inchikey":"HKSZLNNOFSGOKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.208,"smiles":"CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31","spectrum_id":"CCMSLIB00016218136","spectrum_index":6331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-932481","exact_mass":445.202,"inchikey":"NDVMOVOEROCRIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.21,"smiles":"CNc1nc(Nc2cc(OC)c(-n3cnc(C)n3)cc2)nc2c1CCC2c1ccc(F)cc1","spectrum_id":"CCMSLIB00016218137","spectrum_index":6332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL77933","exact_mass":458.035,"inchikey":"BZGHPHUNZKSCKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.043,"smiles":"FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(Br)c1","spectrum_id":"CCMSLIB00016218138","spectrum_index":6333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HALOMETASONE","exact_mass":444.151,"inchikey":"GGXMRPUKBWXVHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.159,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016218139","spectrum_index":6334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 487","exact_mass":603.21,"inchikey":"WQTKNBPCJKRYPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.218,"smiles":"CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1","spectrum_id":"CCMSLIB00016218140","spectrum_index":6335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TICABESONE PROPIONATE","exact_mass":482.194,"inchikey":"DRXCUKXWTNOXTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.201,"smiles":"CCC(=O)OC1(C(=O)SC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016218141","spectrum_index":6336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL390261","exact_mass":448.142,"inchikey":"ZXDVXXJLOXLGBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.15,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccccc3)n2)CC1","spectrum_id":"CCMSLIB00016218142","spectrum_index":6337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gepotidacin","exact_mass":448.222,"inchikey":"PZFAZQUREQIODZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.23,"smiles":"O=c1ccc2c3n1CC(CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2","spectrum_id":"CCMSLIB00016218143","spectrum_index":6338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"staurosporine","exact_mass":466.201,"inchikey":"HKSZLNNOFSGOKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.209,"smiles":"CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31","spectrum_id":"CCMSLIB00016218144","spectrum_index":6339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNA6OE48DO","exact_mass":497.27,"inchikey":"JNKQAHJZAUFSLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.278,"smiles":"CCN(CC)CCOc1ccc(C2CC3(C)C(O)CCC3C3CCc4c(ccc(O)c4Cl)C23)cc1","spectrum_id":"CCMSLIB00016218145","spectrum_index":6340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denopamine","exact_mass":317.163,"inchikey":"VHSBBVZJABQOSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.171,"smiles":"COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016218146","spectrum_index":6341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-690514","exact_mass":368.196,"inchikey":"CSGQVNMSRKWUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.204,"smiles":"COc1cccc(Nc2ncnn3ccc(CN4CCC(N)C(O)C4)c23)c1","spectrum_id":"CCMSLIB00016218148","spectrum_index":6342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0575","exact_mass":377.085,"inchikey":"BAZRWWGASYWYGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.093,"smiles":"NC1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1","spectrum_id":"CCMSLIB00016218149","spectrum_index":6343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TOLAMOLOL","exact_mass":344.174,"inchikey":"SKQDKFOTIPJUSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.182,"smiles":"Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1","spectrum_id":"CCMSLIB00016218150","spectrum_index":6344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Otenzepad","exact_mass":421.248,"inchikey":"UBRKDAVQCKZSPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.256,"smiles":"CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2c1nccc2","spectrum_id":"CCMSLIB00016218151","spectrum_index":6345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmetazole","exact_mass":471.045,"inchikey":"SNBUBQHDYVFSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.053,"smiles":"COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21","spectrum_id":"CCMSLIB00016218152","spectrum_index":6346},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefmetazole","exact_mass":471.045,"inchikey":"SNBUBQHDYVFSQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.034,"smiles":"COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21","spectrum_id":"CCMSLIB00016218153","spectrum_index":6347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"217645-70-0","exact_mass":434.153,"inchikey":"XQYASZNUFDVMFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.16,"smiles":"CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218154","spectrum_index":6348},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flumeridone","exact_mass":443.153,"inchikey":"CNBMQDMRPDUMDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.142,"smiles":"O=c1[nH]c2c(ccc(F)c2)n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016218155","spectrum_index":6349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flumeridone","exact_mass":443.153,"inchikey":"CNBMQDMRPDUMDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.16,"smiles":"O=c1[nH]c2c(ccc(F)c2)n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016218156","spectrum_index":6350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-261991","exact_mass":443.207,"inchikey":"KYNHWVSHYKPILI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.215,"smiles":"CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1","spectrum_id":"CCMSLIB00016218157","spectrum_index":6351},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-261991","exact_mass":443.207,"inchikey":"KYNHWVSHYKPILI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.197,"smiles":"CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1","spectrum_id":"CCMSLIB00016218158","spectrum_index":6352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1441123","exact_mass":481.259,"inchikey":"VCBIBVVLZLAVMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.267,"smiles":"O=C(Nc1cccc(C2CCCN(c3c4cc[nH]c4ncn3)C2)c1)Nc1ccccc1N1CCCC1","spectrum_id":"CCMSLIB00016218159","spectrum_index":6353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BVT-74316","exact_mass":416.141,"inchikey":"UPQJYTNALAIZCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.149,"smiles":"COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1","spectrum_id":"CCMSLIB00016218160","spectrum_index":6354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-932481","exact_mass":445.203,"inchikey":"NDVMOVOEROCRIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.211,"smiles":"CNc1nc(Nc2cc(OC)c(-n3cnc(C)n3)cc2)nc2c1CCC2c1ccc(F)cc1","spectrum_id":"CCMSLIB00016218161","spectrum_index":6355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL77933","exact_mass":458.035,"inchikey":"BZGHPHUNZKSCKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.043,"smiles":"FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(Br)c1","spectrum_id":"CCMSLIB00016218162","spectrum_index":6356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HALOMETASONE","exact_mass":444.151,"inchikey":"GGXMRPUKBWXVHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.159,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016218163","spectrum_index":6357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SULBACTAM PIVOXIL","exact_mass":347.104,"inchikey":"OHPVYKXTRACOSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.112,"smiles":"CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C","spectrum_id":"CCMSLIB00016218164","spectrum_index":6358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 487","exact_mass":603.209,"inchikey":"WQTKNBPCJKRYPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.217,"smiles":"CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1","spectrum_id":"CCMSLIB00016218165","spectrum_index":6359},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 487","exact_mass":603.209,"inchikey":"WQTKNBPCJKRYPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.199,"smiles":"CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1","spectrum_id":"CCMSLIB00016218166","spectrum_index":6360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TICABESONE PROPIONATE","exact_mass":482.194,"inchikey":"DRXCUKXWTNOXTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.202,"smiles":"CCC(=O)OC1(C(=O)SC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016218167","spectrum_index":6361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL390261","exact_mass":448.142,"inchikey":"ZXDVXXJLOXLGBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.15,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccccc3)n2)CC1","spectrum_id":"CCMSLIB00016218168","spectrum_index":6362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163226","exact_mass":357.206,"inchikey":"MMIXSRGJWLNYBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.213,"smiles":"CN1CC(C(=O)N(CCO)CCO)CC2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016218169","spectrum_index":6363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nalbuphine","exact_mass":357.194,"inchikey":"NETZHAKZCGBWSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1","spectrum_id":"CCMSLIB00016218170","spectrum_index":6364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162939","exact_mass":415.169,"inchikey":"XXZMEWSVYJHVED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.177,"smiles":"CCN(CC)c1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1","spectrum_id":"CCMSLIB00016218171","spectrum_index":6365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iguratimod","exact_mass":374.058,"inchikey":"ANMATWQYLIFGOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.066,"smiles":"CS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1","spectrum_id":"CCMSLIB00016218172","spectrum_index":6366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piroheptine","exact_mass":303.199,"inchikey":"NKJQZSDCCLDOQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.207,"smiles":"CCN1CCC(=C2c3ccccc3CCc3ccccc23)C1C","spectrum_id":"CCMSLIB00016218173","spectrum_index":6367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL93039","exact_mass":364.179,"inchikey":"BMCBJKLELCZGBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.186,"smiles":"CCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016218174","spectrum_index":6368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15076586","exact_mass":450.068,"inchikey":"LHEGGKPNLCWCBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.076,"smiles":"O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c(F)cc1","spectrum_id":"CCMSLIB00016218175","spectrum_index":6369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene","exact_mass":420.16,"inchikey":"LRKDYEMHDRMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.168,"smiles":"COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1","spectrum_id":"CCMSLIB00016218176","spectrum_index":6370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HSD-016","exact_mass":514.116,"inchikey":"ZWASRJHIEFYJGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.124,"smiles":"CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1","spectrum_id":"CCMSLIB00016218177","spectrum_index":6371},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MX-68","exact_mass":512.158,"inchikey":"WEEYASWRWODDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.148,"smiles":"Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1","spectrum_id":"CCMSLIB00016218178","spectrum_index":6372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MX-68","exact_mass":512.158,"inchikey":"WEEYASWRWODDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.166,"smiles":"Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1","spectrum_id":"CCMSLIB00016218179","spectrum_index":6373},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANA773","exact_mass":326.068,"inchikey":"HOOMGTNENMZAFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.058,"smiles":"CC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21","spectrum_id":"CCMSLIB00016218180","spectrum_index":6374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANA773","exact_mass":326.068,"inchikey":"HOOMGTNENMZAFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.076,"smiles":"CC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21","spectrum_id":"CCMSLIB00016218181","spectrum_index":6375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.191,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.199,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016218182","spectrum_index":6376},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.191,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.181,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016218183","spectrum_index":6377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10712744","exact_mass":420.19,"inchikey":"SWFNLEXTKJCSIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.197,"smiles":"COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016218184","spectrum_index":6378},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10712744","exact_mass":420.19,"inchikey":"SWFNLEXTKJCSIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.179,"smiles":"COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016218185","spectrum_index":6379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIPHENIDOL","exact_mass":309.209,"inchikey":"OGAKLTJNUQRZJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.217,"smiles":"OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016218186","spectrum_index":6380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etonitazene","exact_mass":396.216,"inchikey":"PXDBZSCGSQSKST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.224,"smiles":"CCOc1ccc(Cc2nc3c(ccc([N+](=O)[O-])c3)n2CCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016218188","spectrum_index":6381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diflorasone","exact_mass":410.19,"inchikey":"WXURHACBFYSXBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.198,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016218189","spectrum_index":6382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":315.148,"inchikey":"HGTQWWLZJRVGBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.156,"smiles":"Cc1ccccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1","spectrum_id":"CCMSLIB00016218190","spectrum_index":6383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nilotinib","exact_mass":529.184,"inchikey":"HHZIURLSWUIHRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.192,"smiles":"Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1","spectrum_id":"CCMSLIB00016218191","spectrum_index":6384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BI-135585","exact_mass":460.236,"inchikey":"TXNPQZGSVXLGGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.244,"smiles":"CC(c1ccc(-c2cc(=O)n(C)cc2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O","spectrum_id":"CCMSLIB00016218193","spectrum_index":6385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flunisolide","exact_mass":434.211,"inchikey":"XSFJVAJPIHIPKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.219,"smiles":"CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218194","spectrum_index":6386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163082","exact_mass":447.149,"inchikey":"BCNAPHWOUDETDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.157,"smiles":"Cn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(o1)c(-c1cc(F)ccc1)cc(C#N)c2","spectrum_id":"CCMSLIB00016218195","spectrum_index":6387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUDROCORTISONE ACETATE","exact_mass":422.21,"inchikey":"SYWHXTATXSMDSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.218,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016218196","spectrum_index":6388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-NAP","exact_mass":426.125,"inchikey":"VMYREBYTVVSDDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.133,"smiles":"O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1","spectrum_id":"CCMSLIB00016218197","spectrum_index":6389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-51803","exact_mass":453.219,"inchikey":"INGXCNVWWKKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.227,"smiles":"CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016218199","spectrum_index":6390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-96988","exact_mass":362.189,"inchikey":"HALPINAQGOXQAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.197,"smiles":"CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1","spectrum_id":"CCMSLIB00016218200","spectrum_index":6391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CORT-108297","exact_mass":535.155,"inchikey":"SLKURXRZHJOZOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.162,"smiles":"CCOCC12Cc3c(C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2)n(-c1ccc(F)cc1)nc3","spectrum_id":"CCMSLIB00016218201","spectrum_index":6392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nalbuphine","exact_mass":357.194,"inchikey":"NETZHAKZCGBWSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1","spectrum_id":"CCMSLIB00016218202","spectrum_index":6393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANA773","exact_mass":326.069,"inchikey":"HOOMGTNENMZAFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.077,"smiles":"CC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21","spectrum_id":"CCMSLIB00016218203","spectrum_index":6394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.192,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.2,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016218204","spectrum_index":6395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162939","exact_mass":415.169,"inchikey":"XXZMEWSVYJHVED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.177,"smiles":"CCN(CC)c1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1","spectrum_id":"CCMSLIB00016218205","spectrum_index":6396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piroheptine","exact_mass":303.199,"inchikey":"NKJQZSDCCLDOQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.206,"smiles":"CCN1CCC(=C2c3ccccc3CCc3ccccc23)C1C","spectrum_id":"CCMSLIB00016218206","spectrum_index":6397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL93039","exact_mass":364.179,"inchikey":"BMCBJKLELCZGBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.187,"smiles":"CCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016218207","spectrum_index":6398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15076586","exact_mass":450.067,"inchikey":"LHEGGKPNLCWCBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.075,"smiles":"O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c(F)cc1","spectrum_id":"CCMSLIB00016218208","spectrum_index":6399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene","exact_mass":420.161,"inchikey":"LRKDYEMHDRMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.169,"smiles":"COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1","spectrum_id":"CCMSLIB00016218209","spectrum_index":6400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HSD-016","exact_mass":514.116,"inchikey":"ZWASRJHIEFYJGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.124,"smiles":"CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1","spectrum_id":"CCMSLIB00016218210","spectrum_index":6401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MX-68","exact_mass":512.16,"inchikey":"WEEYASWRWODDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.168,"smiles":"Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1","spectrum_id":"CCMSLIB00016218211","spectrum_index":6402},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MX-68","exact_mass":512.16,"inchikey":"WEEYASWRWODDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.149,"smiles":"Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1","spectrum_id":"CCMSLIB00016218212","spectrum_index":6403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10712744","exact_mass":420.191,"inchikey":"SWFNLEXTKJCSIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.199,"smiles":"COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016218213","spectrum_index":6404},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10712744","exact_mass":420.191,"inchikey":"SWFNLEXTKJCSIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.181,"smiles":"COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016218214","spectrum_index":6405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etonitazene","exact_mass":396.217,"inchikey":"PXDBZSCGSQSKST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.224,"smiles":"CCOc1ccc(Cc2nc3c(ccc([N+](=O)[O-])c3)n2CCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016218216","spectrum_index":6406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diflorasone","exact_mass":410.19,"inchikey":"WXURHACBFYSXBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.198,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016218217","spectrum_index":6407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":315.149,"inchikey":"HGTQWWLZJRVGBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.157,"smiles":"Cc1ccccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1","spectrum_id":"CCMSLIB00016218218","spectrum_index":6408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nilotinib","exact_mass":529.184,"inchikey":"HHZIURLSWUIHRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.192,"smiles":"Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1","spectrum_id":"CCMSLIB00016218219","spectrum_index":6409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BI-135585","exact_mass":460.237,"inchikey":"TXNPQZGSVXLGGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.244,"smiles":"CC(c1ccc(-c2cc(=O)n(C)cc2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O","spectrum_id":"CCMSLIB00016218220","spectrum_index":6410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flunisolide","exact_mass":434.211,"inchikey":"XSFJVAJPIHIPKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.218,"smiles":"CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218221","spectrum_index":6411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163082","exact_mass":447.15,"inchikey":"BCNAPHWOUDETDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.158,"smiles":"Cn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(o1)c(-c1cc(F)ccc1)cc(C#N)c2","spectrum_id":"CCMSLIB00016218222","spectrum_index":6412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUDROCORTISONE ACETATE","exact_mass":422.211,"inchikey":"SYWHXTATXSMDSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.219,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016218223","spectrum_index":6413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-NAP","exact_mass":426.125,"inchikey":"VMYREBYTVVSDDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.133,"smiles":"O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1","spectrum_id":"CCMSLIB00016218224","spectrum_index":6414},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-NAP","exact_mass":426.125,"inchikey":"VMYREBYTVVSDDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.115,"smiles":"O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1","spectrum_id":"CCMSLIB00016218225","spectrum_index":6415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-51803","exact_mass":453.219,"inchikey":"INGXCNVWWKKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.227,"smiles":"CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016218226","spectrum_index":6416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-96988","exact_mass":362.189,"inchikey":"HALPINAQGOXQAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.197,"smiles":"CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1","spectrum_id":"CCMSLIB00016218227","spectrum_index":6417},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-96988","exact_mass":362.189,"inchikey":"HALPINAQGOXQAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.178,"smiles":"CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1","spectrum_id":"CCMSLIB00016218228","spectrum_index":6418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nalbuphine","exact_mass":357.194,"inchikey":"NETZHAKZCGBWSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.202,"smiles":"Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1","spectrum_id":"CCMSLIB00016218229","spectrum_index":6419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MX-68","exact_mass":512.159,"inchikey":"WEEYASWRWODDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.167,"smiles":"Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1","spectrum_id":"CCMSLIB00016218230","spectrum_index":6420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.191,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.199,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016218231","spectrum_index":6421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nilotinib","exact_mass":529.184,"inchikey":"HHZIURLSWUIHRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.192,"smiles":"Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1","spectrum_id":"CCMSLIB00016218232","spectrum_index":6422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162939","exact_mass":415.169,"inchikey":"XXZMEWSVYJHVED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.177,"smiles":"CCN(CC)c1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1","spectrum_id":"CCMSLIB00016218233","spectrum_index":6423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piroheptine","exact_mass":303.199,"inchikey":"NKJQZSDCCLDOQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.206,"smiles":"CCN1CCC(=C2c3ccccc3CCc3ccccc23)C1C","spectrum_id":"CCMSLIB00016218234","spectrum_index":6424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL93039","exact_mass":364.179,"inchikey":"BMCBJKLELCZGBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.187,"smiles":"CCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C","spectrum_id":"CCMSLIB00016218235","spectrum_index":6425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15076586","exact_mass":450.067,"inchikey":"LHEGGKPNLCWCBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.075,"smiles":"O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c(F)cc1","spectrum_id":"CCMSLIB00016218236","spectrum_index":6426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene","exact_mass":420.161,"inchikey":"LRKDYEMHDRMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.169,"smiles":"COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1","spectrum_id":"CCMSLIB00016218237","spectrum_index":6427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HSD-016","exact_mass":514.117,"inchikey":"ZWASRJHIEFYJGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.125,"smiles":"CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1","spectrum_id":"CCMSLIB00016218238","spectrum_index":6428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANA773","exact_mass":326.07,"inchikey":"HOOMGTNENMZAFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.078,"smiles":"CC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21","spectrum_id":"CCMSLIB00016218239","spectrum_index":6429},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10712744","exact_mass":420.19,"inchikey":"SWFNLEXTKJCSIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.18,"smiles":"COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016218240","spectrum_index":6430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10712744","exact_mass":420.19,"inchikey":"SWFNLEXTKJCSIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.198,"smiles":"COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016218241","spectrum_index":6431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIPHENIDOL","exact_mass":309.209,"inchikey":"OGAKLTJNUQRZJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.217,"smiles":"OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016218243","spectrum_index":6432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etonitazene","exact_mass":396.217,"inchikey":"PXDBZSCGSQSKST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.224,"smiles":"CCOc1ccc(Cc2nc3c(ccc([N+](=O)[O-])c3)n2CCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016218244","spectrum_index":6433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diflorasone","exact_mass":410.19,"inchikey":"WXURHACBFYSXBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.198,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016218245","spectrum_index":6434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":315.149,"inchikey":"HGTQWWLZJRVGBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.157,"smiles":"Cc1ccccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1","spectrum_id":"CCMSLIB00016218246","spectrum_index":6435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BI-135585","exact_mass":460.236,"inchikey":"TXNPQZGSVXLGGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.244,"smiles":"CC(c1ccc(-c2cc(=O)n(C)cc2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O","spectrum_id":"CCMSLIB00016218247","spectrum_index":6436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flunisolide","exact_mass":434.211,"inchikey":"XSFJVAJPIHIPKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.219,"smiles":"CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218248","spectrum_index":6437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163082","exact_mass":447.15,"inchikey":"BCNAPHWOUDETDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.158,"smiles":"Cn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(o1)c(-c1cc(F)ccc1)cc(C#N)c2","spectrum_id":"CCMSLIB00016218249","spectrum_index":6438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUDROCORTISONE ACETATE","exact_mass":422.211,"inchikey":"SYWHXTATXSMDSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.219,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016218250","spectrum_index":6439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-NAP","exact_mass":426.125,"inchikey":"VMYREBYTVVSDDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.133,"smiles":"O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1","spectrum_id":"CCMSLIB00016218251","spectrum_index":6440},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-NAP","exact_mass":426.125,"inchikey":"VMYREBYTVVSDDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.115,"smiles":"O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1","spectrum_id":"CCMSLIB00016218252","spectrum_index":6441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-51803","exact_mass":453.219,"inchikey":"INGXCNVWWKKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.227,"smiles":"CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016218253","spectrum_index":6442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-96988","exact_mass":362.188,"inchikey":"HALPINAQGOXQAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.196,"smiles":"CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1","spectrum_id":"CCMSLIB00016218254","spectrum_index":6443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pcf 39","exact_mass":422.203,"inchikey":"UXOOSQUBNBVHPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.21,"smiles":"NC(N)=NCCCC(NC(=O)OCCCCCn1cnc2c1[nH]cnc2=O)C(=O)O","spectrum_id":"CCMSLIB00016218256","spectrum_index":6444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CARTEOLOL","exact_mass":292.179,"inchikey":"LWAFSWPYPHEXKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.186,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2","spectrum_id":"CCMSLIB00016218257","spectrum_index":6445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brepocitinib","exact_mass":389.178,"inchikey":"BUWBRTXGQRBBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.186,"smiles":"Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)C3CC3(F)F)n2)cn1","spectrum_id":"CCMSLIB00016218258","spectrum_index":6446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.192,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016218259","spectrum_index":6447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciprazafone","exact_mass":376.075,"inchikey":"GUHPHHSNJRSHLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.083,"smiles":"CN(C(=O)CNC1CC1)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218260","spectrum_index":6448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-00217830","exact_mass":430.237,"inchikey":"QGNOXTFZOLDODX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.245,"smiles":"O=C1CCc2c(nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc2)N1","spectrum_id":"CCMSLIB00016218261","spectrum_index":6449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbetapentane","exact_mass":333.23,"inchikey":"CFJMRBQWBDQYMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.238,"smiles":"CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1","spectrum_id":"CCMSLIB00016218262","spectrum_index":6450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNG-1153","exact_mass":406.103,"inchikey":"OXHMDMVBLQNMGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.111,"smiles":"CC(C)=CCc1c2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c2c(O)cc1O","spectrum_id":"CCMSLIB00016218263","spectrum_index":6451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"875787-07-8","exact_mass":422.061,"inchikey":"KYWWJENKIMRJBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.069,"smiles":"Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1","spectrum_id":"CCMSLIB00016218264","spectrum_index":6452},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DGRBIBZHQFWCCU-JNMKZNQNSA-N","exact_mass":616.269,"inchikey":"DGRBIBZHQFWCCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":639.259,"smiles":"CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O","spectrum_id":"CCMSLIB00016218265","spectrum_index":6453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DGRBIBZHQFWCCU-JNMKZNQNSA-N","exact_mass":616.269,"inchikey":"DGRBIBZHQFWCCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.277,"smiles":"CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O","spectrum_id":"CCMSLIB00016218266","spectrum_index":6454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Egis-11150","exact_mass":405.137,"inchikey":"BQNLTXZVZWVEDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.145,"smiles":"Cn1ncc(NCCN2CCC(c3noc4c3ccc(F)c4)CC2)c(Cl)c1=O","spectrum_id":"CCMSLIB00016218267","spectrum_index":6455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD123319","exact_mass":508.248,"inchikey":"YSTVFDAKLDMYCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.256,"smiles":"Cc1c(N(C)C)ccc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1","spectrum_id":"CCMSLIB00016218268","spectrum_index":6456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-562271","exact_mass":507.13,"inchikey":"MZDKLVOWGIOKTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.138,"smiles":"CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016218270","spectrum_index":6457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fabesetron","exact_mass":293.153,"inchikey":"AEKQMJRJRAHOAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"Cc1c(CC2CCc3c(C)c4ccccc4n3C2=O)nc[nH]1","spectrum_id":"CCMSLIB00016218271","spectrum_index":6458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"metolazone","exact_mass":365.06,"inchikey":"AQCHWTWZEMGIFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.068,"smiles":"Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C","spectrum_id":"CCMSLIB00016218272","spectrum_index":6459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"R-343","exact_mass":474.127,"inchikey":"MOXXQFNQDDSJHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.134,"smiles":"CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3cc4c(cc3)OC(F)(F)C(=O)N4)n2)c1","spectrum_id":"CCMSLIB00016218273","spectrum_index":6460},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VTP-27999","exact_mass":524.276,"inchikey":"NXWASIVXQMMPLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.266,"smiles":"CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1","spectrum_id":"CCMSLIB00016218275","spectrum_index":6461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VTP-27999","exact_mass":524.276,"inchikey":"NXWASIVXQMMPLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.284,"smiles":"CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1","spectrum_id":"CCMSLIB00016218276","spectrum_index":6462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipivefrin","exact_mass":351.205,"inchikey":"OCUJLLGVOUDECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.213,"smiles":"CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016218277","spectrum_index":6463},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asimadoline","exact_mass":414.23,"inchikey":"JHLHNYVMZCADTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.194,"smiles":"CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1","spectrum_id":"CCMSLIB00016218280","spectrum_index":6464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asimadoline","exact_mass":414.23,"inchikey":"JHLHNYVMZCADTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.238,"smiles":"CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1","spectrum_id":"CCMSLIB00016218281","spectrum_index":6465},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asimadoline","exact_mass":414.23,"inchikey":"JHLHNYVMZCADTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.22,"smiles":"CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1","spectrum_id":"CCMSLIB00016218282","spectrum_index":6466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TTA-A8","exact_mass":430.162,"inchikey":"OURCOVUGQRXRTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.169,"smiles":"Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016218283","spectrum_index":6467},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TTA-A8","exact_mass":430.162,"inchikey":"OURCOVUGQRXRTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.125,"smiles":"Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016218285","spectrum_index":6468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Becliconazole","exact_mass":342.033,"inchikey":"ZSTBJMFRJPALNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.041,"smiles":"Clc1cc2c(cc1)oc(C(c1ccccc1Cl)n1ccnc1)c2","spectrum_id":"CCMSLIB00016218286","spectrum_index":6469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.214,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.222,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016218287","spectrum_index":6470},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.214,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.204,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016218288","spectrum_index":6471},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3354553","exact_mass":412.178,"inchikey":"VBVSLBXYPFYZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.168,"smiles":"CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1","spectrum_id":"CCMSLIB00016218289","spectrum_index":6472},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3354553","exact_mass":412.178,"inchikey":"VBVSLBXYPFYZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.142,"smiles":"CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1","spectrum_id":"CCMSLIB00016218290","spectrum_index":6473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3354553","exact_mass":412.178,"inchikey":"VBVSLBXYPFYZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.186,"smiles":"CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1","spectrum_id":"CCMSLIB00016218291","spectrum_index":6474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ssr125329","exact_mass":445.23,"inchikey":"PSJNVUMNHFTSSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.238,"smiles":"CCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1","spectrum_id":"CCMSLIB00016218292","spectrum_index":6475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163380","exact_mass":467.188,"inchikey":"SKWMADYQWMMQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.196,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C","spectrum_id":"CCMSLIB00016218293","spectrum_index":6476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SV2NZO0LAU","exact_mass":482.221,"inchikey":"IIBRYYCFSIBSFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.229,"smiles":"C#CCOc1cc2c(cc1)n(Cc1cc(OCC)c(OC)cc1)c(=O)nc2-c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016218294","spectrum_index":6477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Farnesyl Thiosalicylic Acid Amide","exact_mass":357.212,"inchikey":"GZTMFRUGZMZCRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.22,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(N)=O","spectrum_id":"CCMSLIB00016218296","spectrum_index":6478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea","exact_mass":444.295,"inchikey":"XWWXRQIQZOTQGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.303,"smiles":"CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F","spectrum_id":"CCMSLIB00016218297","spectrum_index":6479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pcf 39","exact_mass":422.203,"inchikey":"UXOOSQUBNBVHPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.211,"smiles":"NC(N)=NCCCC(NC(=O)OCCCCCn1cnc2c1[nH]cnc2=O)C(=O)O","spectrum_id":"CCMSLIB00016218298","spectrum_index":6480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CARTEOLOL","exact_mass":292.179,"inchikey":"LWAFSWPYPHEXKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.187,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2","spectrum_id":"CCMSLIB00016218299","spectrum_index":6481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-562271","exact_mass":507.131,"inchikey":"MZDKLVOWGIOKTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.139,"smiles":"CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016218300","spectrum_index":6482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.193,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016218301","spectrum_index":6483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciprazafone","exact_mass":376.074,"inchikey":"GUHPHHSNJRSHLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.082,"smiles":"CN(C(=O)CNC1CC1)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218302","spectrum_index":6484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-00217830","exact_mass":430.238,"inchikey":"QGNOXTFZOLDODX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.246,"smiles":"O=C1CCc2c(nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc2)N1","spectrum_id":"CCMSLIB00016218303","spectrum_index":6485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbetapentane","exact_mass":333.231,"inchikey":"CFJMRBQWBDQYMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.238,"smiles":"CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1","spectrum_id":"CCMSLIB00016218304","spectrum_index":6486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNG-1153","exact_mass":406.103,"inchikey":"OXHMDMVBLQNMGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.111,"smiles":"CC(C)=CCc1c2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c2c(O)cc1O","spectrum_id":"CCMSLIB00016218305","spectrum_index":6487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"875787-07-8","exact_mass":422.062,"inchikey":"KYWWJENKIMRJBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.07,"smiles":"Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1","spectrum_id":"CCMSLIB00016218306","spectrum_index":6488},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DGRBIBZHQFWCCU-JNMKZNQNSA-N","exact_mass":616.268,"inchikey":"DGRBIBZHQFWCCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":639.258,"smiles":"CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O","spectrum_id":"CCMSLIB00016218307","spectrum_index":6489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DGRBIBZHQFWCCU-JNMKZNQNSA-N","exact_mass":616.268,"inchikey":"DGRBIBZHQFWCCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.276,"smiles":"CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O","spectrum_id":"CCMSLIB00016218308","spectrum_index":6490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Egis-11150","exact_mass":405.137,"inchikey":"BQNLTXZVZWVEDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.145,"smiles":"Cn1ncc(NCCN2CCC(c3noc4c3ccc(F)c4)CC2)c(Cl)c1=O","spectrum_id":"CCMSLIB00016218309","spectrum_index":6491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD123319","exact_mass":508.248,"inchikey":"YSTVFDAKLDMYCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.256,"smiles":"Cc1c(N(C)C)ccc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1","spectrum_id":"CCMSLIB00016218310","spectrum_index":6492},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VTP-27999","exact_mass":524.276,"inchikey":"NXWASIVXQMMPLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.266,"smiles":"CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1","spectrum_id":"CCMSLIB00016218311","spectrum_index":6493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VTP-27999","exact_mass":524.276,"inchikey":"NXWASIVXQMMPLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.284,"smiles":"CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1","spectrum_id":"CCMSLIB00016218312","spectrum_index":6494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipivefrin","exact_mass":351.205,"inchikey":"OCUJLLGVOUDECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.212,"smiles":"CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016218313","spectrum_index":6495},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asimadoline","exact_mass":414.231,"inchikey":"JHLHNYVMZCADTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.221,"smiles":"CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1","spectrum_id":"CCMSLIB00016218314","spectrum_index":6496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asimadoline","exact_mass":414.231,"inchikey":"JHLHNYVMZCADTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.239,"smiles":"CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1","spectrum_id":"CCMSLIB00016218315","spectrum_index":6497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TTA-A8","exact_mass":430.163,"inchikey":"OURCOVUGQRXRTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.17,"smiles":"Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016218316","spectrum_index":6498},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.215,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.205,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016218317","spectrum_index":6499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.215,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.223,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016218318","spectrum_index":6500},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3354553","exact_mass":412.178,"inchikey":"VBVSLBXYPFYZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.168,"smiles":"CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1","spectrum_id":"CCMSLIB00016218319","spectrum_index":6501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3354553","exact_mass":412.178,"inchikey":"VBVSLBXYPFYZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.186,"smiles":"CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1","spectrum_id":"CCMSLIB00016218320","spectrum_index":6502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1423018-12-5","exact_mass":475.183,"inchikey":"VJVDLRVFJTVWEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.191,"smiles":"CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1","spectrum_id":"CCMSLIB00016218321","spectrum_index":6503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ssr125329","exact_mass":445.231,"inchikey":"PSJNVUMNHFTSSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.239,"smiles":"CCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1","spectrum_id":"CCMSLIB00016218322","spectrum_index":6504},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163380","exact_mass":467.188,"inchikey":"SKWMADYQWMMQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.178,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C","spectrum_id":"CCMSLIB00016218323","spectrum_index":6505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163380","exact_mass":467.188,"inchikey":"SKWMADYQWMMQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.196,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C","spectrum_id":"CCMSLIB00016218324","spectrum_index":6506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SV2NZO0LAU","exact_mass":482.221,"inchikey":"IIBRYYCFSIBSFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.229,"smiles":"C#CCOc1cc2c(cc1)n(Cc1cc(OCC)c(OC)cc1)c(=O)nc2-c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016218325","spectrum_index":6507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Farnesyl Thiosalicylic Acid Amide","exact_mass":357.213,"inchikey":"GZTMFRUGZMZCRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.221,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(N)=O","spectrum_id":"CCMSLIB00016218326","spectrum_index":6508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea","exact_mass":444.296,"inchikey":"XWWXRQIQZOTQGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.304,"smiles":"CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F","spectrum_id":"CCMSLIB00016218327","spectrum_index":6509},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea","exact_mass":444.296,"inchikey":"XWWXRQIQZOTQGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.286,"smiles":"CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F","spectrum_id":"CCMSLIB00016218328","spectrum_index":6510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pcf 39","exact_mass":422.203,"inchikey":"UXOOSQUBNBVHPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.211,"smiles":"NC(N)=NCCCC(NC(=O)OCCCCCn1cnc2c1[nH]cnc2=O)C(=O)O","spectrum_id":"CCMSLIB00016218329","spectrum_index":6511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CARTEOLOL","exact_mass":292.179,"inchikey":"LWAFSWPYPHEXKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.187,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2","spectrum_id":"CCMSLIB00016218330","spectrum_index":6512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-562271","exact_mass":507.131,"inchikey":"MZDKLVOWGIOKTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.139,"smiles":"CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016218331","spectrum_index":6513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.193,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016218332","spectrum_index":6514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciprazafone","exact_mass":376.075,"inchikey":"GUHPHHSNJRSHLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.082,"smiles":"CN(C(=O)CNC1CC1)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218333","spectrum_index":6515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-00217830","exact_mass":430.237,"inchikey":"QGNOXTFZOLDODX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.245,"smiles":"O=C1CCc2c(nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc2)N1","spectrum_id":"CCMSLIB00016218334","spectrum_index":6516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbetapentane","exact_mass":333.231,"inchikey":"CFJMRBQWBDQYMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.238,"smiles":"CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1","spectrum_id":"CCMSLIB00016218335","spectrum_index":6517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SV2NZO0LAU","exact_mass":482.221,"inchikey":"IIBRYYCFSIBSFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.229,"smiles":"C#CCOc1cc2c(cc1)n(Cc1cc(OCC)c(OC)cc1)c(=O)nc2-c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016218336","spectrum_index":6518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"875787-07-8","exact_mass":422.062,"inchikey":"KYWWJENKIMRJBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.07,"smiles":"Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1","spectrum_id":"CCMSLIB00016218337","spectrum_index":6519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DGRBIBZHQFWCCU-JNMKZNQNSA-N","exact_mass":616.267,"inchikey":"DGRBIBZHQFWCCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.275,"smiles":"CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O","spectrum_id":"CCMSLIB00016218338","spectrum_index":6520},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DGRBIBZHQFWCCU-JNMKZNQNSA-N","exact_mass":616.267,"inchikey":"DGRBIBZHQFWCCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":639.257,"smiles":"CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O","spectrum_id":"CCMSLIB00016218339","spectrum_index":6521},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Egis-11150","exact_mass":405.137,"inchikey":"BQNLTXZVZWVEDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.127,"smiles":"Cn1ncc(NCCN2CCC(c3noc4c3ccc(F)c4)CC2)c(Cl)c1=O","spectrum_id":"CCMSLIB00016218340","spectrum_index":6522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Egis-11150","exact_mass":405.137,"inchikey":"BQNLTXZVZWVEDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.145,"smiles":"Cn1ncc(NCCN2CCC(c3noc4c3ccc(F)c4)CC2)c(Cl)c1=O","spectrum_id":"CCMSLIB00016218341","spectrum_index":6523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD123319","exact_mass":508.248,"inchikey":"YSTVFDAKLDMYCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.256,"smiles":"Cc1c(N(C)C)ccc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1","spectrum_id":"CCMSLIB00016218342","spectrum_index":6524},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VTP-27999","exact_mass":524.277,"inchikey":"NXWASIVXQMMPLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.267,"smiles":"CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1","spectrum_id":"CCMSLIB00016218343","spectrum_index":6525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VTP-27999","exact_mass":524.277,"inchikey":"NXWASIVXQMMPLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.285,"smiles":"CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1","spectrum_id":"CCMSLIB00016218344","spectrum_index":6526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dipivefrin","exact_mass":351.204,"inchikey":"OCUJLLGVOUDECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.212,"smiles":"CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016218345","spectrum_index":6527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Asimadoline","exact_mass":414.23,"inchikey":"JHLHNYVMZCADTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.238,"smiles":"CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1","spectrum_id":"CCMSLIB00016218346","spectrum_index":6528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TTA-A8","exact_mass":430.162,"inchikey":"OURCOVUGQRXRTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.17,"smiles":"Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016218348","spectrum_index":6529},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.214,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.204,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016218349","spectrum_index":6530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.214,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.222,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016218350","spectrum_index":6531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3354553","exact_mass":412.178,"inchikey":"VBVSLBXYPFYZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.186,"smiles":"CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1","spectrum_id":"CCMSLIB00016218351","spectrum_index":6532},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3354553","exact_mass":412.178,"inchikey":"VBVSLBXYPFYZIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.168,"smiles":"CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1","spectrum_id":"CCMSLIB00016218352","spectrum_index":6533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1423018-12-5","exact_mass":475.182,"inchikey":"VJVDLRVFJTVWEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.19,"smiles":"CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1","spectrum_id":"CCMSLIB00016218354","spectrum_index":6534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ssr125329","exact_mass":445.231,"inchikey":"PSJNVUMNHFTSSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.239,"smiles":"CCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1","spectrum_id":"CCMSLIB00016218355","spectrum_index":6535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163380","exact_mass":467.189,"inchikey":"SKWMADYQWMMQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.197,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C","spectrum_id":"CCMSLIB00016218356","spectrum_index":6536},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163380","exact_mass":467.189,"inchikey":"SKWMADYQWMMQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.178,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C","spectrum_id":"CCMSLIB00016218357","spectrum_index":6537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNG-1153","exact_mass":406.103,"inchikey":"OXHMDMVBLQNMGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.11,"smiles":"CC(C)=CCc1c2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c2c(O)cc1O","spectrum_id":"CCMSLIB00016218358","spectrum_index":6538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Farnesyl Thiosalicylic Acid Amide","exact_mass":357.213,"inchikey":"GZTMFRUGZMZCRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.22,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(N)=O","spectrum_id":"CCMSLIB00016218359","spectrum_index":6539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea","exact_mass":444.295,"inchikey":"XWWXRQIQZOTQGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.303,"smiles":"CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F","spectrum_id":"CCMSLIB00016218360","spectrum_index":6540},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea","exact_mass":444.295,"inchikey":"XWWXRQIQZOTQGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.285,"smiles":"CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F","spectrum_id":"CCMSLIB00016218361","spectrum_index":6541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Kinetin riboside","exact_mass":347.122,"inchikey":"CAGLGYNQQSIUGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.13,"smiles":"OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016218362","spectrum_index":6542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nalmefene","exact_mass":339.183,"inchikey":"WJBLNOPPDWQMCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.191,"smiles":"C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016218363","spectrum_index":6543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prinomastat","exact_mass":423.092,"inchikey":"YKPYIPVDTNNYCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.1,"smiles":"CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)NO","spectrum_id":"CCMSLIB00016218364","spectrum_index":6544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thioproperazine","exact_mass":446.181,"inchikey":"VZYCZNZBPPHOFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.189,"smiles":"CN1CCN(CCCN2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1","spectrum_id":"CCMSLIB00016218365","spectrum_index":6545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AHT-956","exact_mass":465.223,"inchikey":"BOVIOCJUGWHMAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.231,"smiles":"Cc1c2[nH]cc(C3C(=O)NC(=O)C3c3nc(N4CCNC5(CC5)C4)cc4ccccc34)c2ccc1","spectrum_id":"CCMSLIB00016218366","spectrum_index":6546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AD 0261","exact_mass":451.244,"inchikey":"NVYQVXULNKIDMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.252,"smiles":"Cc1cc(NCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(O)cc1","spectrum_id":"CCMSLIB00016218367","spectrum_index":6547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tanshinone iia sulfonic acid","exact_mass":374.083,"inchikey":"UJCACMLMPLLRGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.091,"smiles":"Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C","spectrum_id":"CCMSLIB00016218368","spectrum_index":6548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cerivastatin","exact_mass":459.242,"inchikey":"SEERZIQQUAZTOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.25,"smiles":"COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(O)CC(=O)O)c(C(C)C)nc1C(C)C","spectrum_id":"CCMSLIB00016218369","spectrum_index":6549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TELOTRISTAT ETHYL","exact_mass":574.17,"inchikey":"MDSQOJYHHZBZKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.177,"smiles":"CCOC(=O)C(N)Cc1ccc(-c2cc(OC(c3c(-n4ccc(C)n4)cc(Cl)cc3)C(F)(F)F)nc(N)n2)cc1","spectrum_id":"CCMSLIB00016218370","spectrum_index":6550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-02413873","exact_mass":359.13,"inchikey":"QSFGZNVRVZHUGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.138,"smiles":"Cc1cc(Oc2c(C)n(CS(C)(=O)=O)nc2C2CC2)cc(C)c1C#N","spectrum_id":"CCMSLIB00016218371","spectrum_index":6551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alisertib","exact_mass":518.116,"inchikey":"ZLHFILGSQDJULK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.124,"smiles":"COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1","spectrum_id":"CCMSLIB00016218372","spectrum_index":6552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valacyclovir","exact_mass":324.155,"inchikey":"HDOVUKNUBWVHOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.162,"smiles":"CC(C)C(N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016218373","spectrum_index":6553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HBED","exact_mass":388.163,"inchikey":"GRUVVLWKPGIYEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.171,"smiles":"O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O","spectrum_id":"CCMSLIB00016218374","spectrum_index":6554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"335381-68-5","exact_mass":425.207,"inchikey":"OZHUPJHJQIEDFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.215,"smiles":"COC(OC)C1(C)Oc2c(cc(N)cc2)C(NC(=NCc2ccccc2)NC#N)C1O","spectrum_id":"CCMSLIB00016218375","spectrum_index":6555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MSX-122","exact_mass":292.144,"inchikey":"PXZXYRKDDXKDTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.152,"smiles":"c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1","spectrum_id":"CCMSLIB00016218376","spectrum_index":6556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elbanizine","exact_mass":445.248,"inchikey":"QMCHYTVPUAJEMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.256,"smiles":"Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1","spectrum_id":"CCMSLIB00016218377","spectrum_index":6557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04995274","exact_mass":432.226,"inchikey":"WLLOFQROROXOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.234,"smiles":"OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1","spectrum_id":"CCMSLIB00016218378","spectrum_index":6558},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04995274","exact_mass":432.226,"inchikey":"WLLOFQROROXOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.216,"smiles":"OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1","spectrum_id":"CCMSLIB00016218379","spectrum_index":6559},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.196,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016218380","spectrum_index":6560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.214,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016218381","spectrum_index":6561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perospirone","exact_mass":426.209,"inchikey":"FBVFZWUMDDXLLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.217,"smiles":"O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016218382","spectrum_index":6562},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perospirone","exact_mass":426.209,"inchikey":"FBVFZWUMDDXLLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.199,"smiles":"O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016218383","spectrum_index":6563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dioxaphetyl butyrate","exact_mass":353.199,"inchikey":"LQGIXNQCOXNCRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.207,"smiles":"CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016218384","spectrum_index":6564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"104970-08-3","exact_mass":399.101,"inchikey":"LHWFDNGVDKNZDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.109,"smiles":"COc1c(OC)cc(CCNCC(O)COc2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016218387","spectrum_index":6565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GYKI-13380","exact_mass":290.164,"inchikey":"YOFWLAASFMHLAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.172,"smiles":"COc1c(OC2CCCC2)cc(CC2CNC(=O)N2)cc1","spectrum_id":"CCMSLIB00016218389","spectrum_index":6566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161478","exact_mass":454.283,"inchikey":"CYGXHQMPEZFIIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.291,"smiles":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(C(C)=O)c2C1","spectrum_id":"CCMSLIB00016218391","spectrum_index":6567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dapivirine","exact_mass":329.164,"inchikey":"ILAYIAGXTHKHNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.172,"smiles":"Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1","spectrum_id":"CCMSLIB00016218392","spectrum_index":6568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DW-2282 free base","exact_mass":462.136,"inchikey":"YZBUIQWOLSBWEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.144,"smiles":"Nc1ccc(C(=O)N2CCc3c2ccc(S(=O)(=O)N2CC(c4ccccc4)NC2=O)c3)cc1","spectrum_id":"CCMSLIB00016218393","spectrum_index":6569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisolamide","exact_mass":434.162,"inchikey":"GZKDXUIWCNCNBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.17,"smiles":"Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1","spectrum_id":"CCMSLIB00016218394","spectrum_index":6570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etofibrate","exact_mass":363.087,"inchikey":"XXRVYAFBUDSLJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.095,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016218396","spectrum_index":6571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK 888","exact_mass":588.274,"inchikey":"BFNKQTIJVFGCKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.281,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12","spectrum_id":"CCMSLIB00016218397","spectrum_index":6572},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK 888","exact_mass":588.274,"inchikey":"BFNKQTIJVFGCKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.263,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12","spectrum_id":"CCMSLIB00016218398","spectrum_index":6573},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"332926-04-2","exact_mass":433.145,"inchikey":"HQXKNHQWCAXRDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.135,"smiles":"Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1cc(Cc2ccc(F)cc2)c(O)cc1","spectrum_id":"CCMSLIB00016218399","spectrum_index":6574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"332926-04-2","exact_mass":433.145,"inchikey":"HQXKNHQWCAXRDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.153,"smiles":"Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1cc(Cc2ccc(F)cc2)c(O)cc1","spectrum_id":"CCMSLIB00016218400","spectrum_index":6575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiplaxtinin","exact_mass":439.103,"inchikey":"ODXQFEWQSHNQNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.111,"smiles":"O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2","spectrum_id":"CCMSLIB00016218401","spectrum_index":6576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valacyclovir","exact_mass":324.155,"inchikey":"HDOVUKNUBWVHOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.162,"smiles":"CC(C)C(N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016218402","spectrum_index":6577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nalmefene","exact_mass":339.183,"inchikey":"WJBLNOPPDWQMCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.191,"smiles":"C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016218403","spectrum_index":6578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prinomastat","exact_mass":423.093,"inchikey":"YKPYIPVDTNNYCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.101,"smiles":"CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)NO","spectrum_id":"CCMSLIB00016218404","spectrum_index":6579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04995274","exact_mass":432.227,"inchikey":"WLLOFQROROXOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.235,"smiles":"OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1","spectrum_id":"CCMSLIB00016218405","spectrum_index":6580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thioproperazine","exact_mass":446.182,"inchikey":"VZYCZNZBPPHOFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.189,"smiles":"CN1CCN(CCCN2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1","spectrum_id":"CCMSLIB00016218406","spectrum_index":6581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perospirone","exact_mass":426.21,"inchikey":"FBVFZWUMDDXLLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.218,"smiles":"O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016218407","spectrum_index":6582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dioxaphetyl butyrate","exact_mass":353.2,"inchikey":"LQGIXNQCOXNCRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.207,"smiles":"CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016218408","spectrum_index":6583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"104970-08-3","exact_mass":399.101,"inchikey":"LHWFDNGVDKNZDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.108,"smiles":"COc1c(OC)cc(CCNCC(O)COc2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016218409","spectrum_index":6584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161478","exact_mass":454.284,"inchikey":"CYGXHQMPEZFIIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.292,"smiles":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(C(C)=O)c2C1","spectrum_id":"CCMSLIB00016218410","spectrum_index":6585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dapivirine","exact_mass":329.165,"inchikey":"ILAYIAGXTHKHNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.172,"smiles":"Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1","spectrum_id":"CCMSLIB00016218411","spectrum_index":6586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AHT-956","exact_mass":465.223,"inchikey":"BOVIOCJUGWHMAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.231,"smiles":"Cc1c2[nH]cc(C3C(=O)NC(=O)C3c3nc(N4CCNC5(CC5)C4)cc4ccccc34)c2ccc1","spectrum_id":"CCMSLIB00016218412","spectrum_index":6587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tanshinone iia sulfonic acid","exact_mass":374.081,"inchikey":"UJCACMLMPLLRGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.089,"smiles":"Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C","spectrum_id":"CCMSLIB00016218413","spectrum_index":6588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cerivastatin","exact_mass":459.243,"inchikey":"SEERZIQQUAZTOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.251,"smiles":"COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(O)CC(=O)O)c(C(C)C)nc1C(C)C","spectrum_id":"CCMSLIB00016218414","spectrum_index":6589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-02413873","exact_mass":359.13,"inchikey":"QSFGZNVRVZHUGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.138,"smiles":"Cc1cc(Oc2c(C)n(CS(C)(=O)=O)nc2C2CC2)cc(C)c1C#N","spectrum_id":"CCMSLIB00016218415","spectrum_index":6590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alisertib","exact_mass":518.117,"inchikey":"ZLHFILGSQDJULK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.124,"smiles":"COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1","spectrum_id":"CCMSLIB00016218416","spectrum_index":6591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ceftibuten","exact_mass":410.034,"inchikey":"UNJFKXSSGBWRBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.042,"smiles":"Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1","spectrum_id":"CCMSLIB00016218417","spectrum_index":6592},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Felcisetrag","exact_mass":455.29,"inchikey":"MZOITCJKGUIQEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.28,"smiles":"COC(=O)N1CCC(CN2CCC(CNC(=O)c3c4nc(C(C)C)[nH]c4ccc3)CC2)CC1","spectrum_id":"CCMSLIB00016218418","spectrum_index":6593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Kinetin riboside","exact_mass":347.123,"inchikey":"CAGLGYNQQSIUGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.131,"smiles":"OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016218419","spectrum_index":6594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HBED","exact_mass":388.163,"inchikey":"GRUVVLWKPGIYEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.171,"smiles":"O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O","spectrum_id":"CCMSLIB00016218420","spectrum_index":6595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"335381-68-5","exact_mass":425.208,"inchikey":"OZHUPJHJQIEDFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.216,"smiles":"COC(OC)C1(C)Oc2c(cc(N)cc2)C(NC(=NCc2ccccc2)NC#N)C1O","spectrum_id":"CCMSLIB00016218421","spectrum_index":6596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MSX-122","exact_mass":292.144,"inchikey":"PXZXYRKDDXKDTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.152,"smiles":"c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1","spectrum_id":"CCMSLIB00016218422","spectrum_index":6597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elbanizine","exact_mass":445.248,"inchikey":"QMCHYTVPUAJEMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.256,"smiles":"Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1","spectrum_id":"CCMSLIB00016218423","spectrum_index":6598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.207,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.214,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016218424","spectrum_index":6599},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.207,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.196,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016218425","spectrum_index":6600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisolamide","exact_mass":434.162,"inchikey":"GZKDXUIWCNCNBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.17,"smiles":"Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1","spectrum_id":"CCMSLIB00016218427","spectrum_index":6601},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisolamide","exact_mass":434.162,"inchikey":"GZKDXUIWCNCNBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.152,"smiles":"Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1","spectrum_id":"CCMSLIB00016218428","spectrum_index":6602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etofibrate","exact_mass":363.088,"inchikey":"XXRVYAFBUDSLJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.095,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016218429","spectrum_index":6603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK 888","exact_mass":588.273,"inchikey":"BFNKQTIJVFGCKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.281,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12","spectrum_id":"CCMSLIB00016218430","spectrum_index":6604},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK 888","exact_mass":588.273,"inchikey":"BFNKQTIJVFGCKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.263,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12","spectrum_id":"CCMSLIB00016218431","spectrum_index":6605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nitroketoprofen","exact_mass":371.137,"inchikey":"DRBPAHMAGAOWNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.145,"smiles":"CC(C(=O)OCCCCO[N+](=O)[O-])c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016218432","spectrum_index":6606},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nitroketoprofen","exact_mass":371.136,"inchikey":"DRBPAHMAGAOWNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.126,"smiles":"CC(C(=O)OCCCCO[N+](=O)[O-])c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016218433","spectrum_index":6607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiplaxtinin","exact_mass":439.103,"inchikey":"ODXQFEWQSHNQNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.111,"smiles":"O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2","spectrum_id":"CCMSLIB00016218434","spectrum_index":6608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nalmefene","exact_mass":339.184,"inchikey":"WJBLNOPPDWQMCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.191,"smiles":"C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016218435","spectrum_index":6609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prinomastat","exact_mass":423.093,"inchikey":"YKPYIPVDTNNYCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.101,"smiles":"CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)NO","spectrum_id":"CCMSLIB00016218436","spectrum_index":6610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thioproperazine","exact_mass":446.181,"inchikey":"VZYCZNZBPPHOFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.189,"smiles":"CN1CCN(CCCN2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1","spectrum_id":"CCMSLIB00016218437","spectrum_index":6611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perospirone","exact_mass":426.209,"inchikey":"FBVFZWUMDDXLLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.217,"smiles":"O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016218438","spectrum_index":6612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dioxaphetyl butyrate","exact_mass":353.199,"inchikey":"LQGIXNQCOXNCRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.207,"smiles":"CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016218439","spectrum_index":6613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"104970-08-3","exact_mass":399.1,"inchikey":"LHWFDNGVDKNZDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.108,"smiles":"COc1c(OC)cc(CCNCC(O)COc2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016218440","spectrum_index":6614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161478","exact_mass":454.283,"inchikey":"CYGXHQMPEZFIIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.291,"smiles":"CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(C(C)=O)c2C1","spectrum_id":"CCMSLIB00016218441","spectrum_index":6615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dapivirine","exact_mass":329.164,"inchikey":"ILAYIAGXTHKHNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.172,"smiles":"Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1","spectrum_id":"CCMSLIB00016218442","spectrum_index":6616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AHT-956","exact_mass":465.223,"inchikey":"BOVIOCJUGWHMAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.231,"smiles":"Cc1c2[nH]cc(C3C(=O)NC(=O)C3c3nc(N4CCNC5(CC5)C4)cc4ccccc34)c2ccc1","spectrum_id":"CCMSLIB00016218443","spectrum_index":6617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tanshinone iia sulfonic acid","exact_mass":374.083,"inchikey":"UJCACMLMPLLRGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.091,"smiles":"Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C","spectrum_id":"CCMSLIB00016218444","spectrum_index":6618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alisertib","exact_mass":518.116,"inchikey":"ZLHFILGSQDJULK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.124,"smiles":"COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1","spectrum_id":"CCMSLIB00016218445","spectrum_index":6619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valacyclovir","exact_mass":324.155,"inchikey":"HDOVUKNUBWVHOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.162,"smiles":"CC(C)C(N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016218446","spectrum_index":6620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ceftibuten","exact_mass":410.035,"inchikey":"UNJFKXSSGBWRBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.043,"smiles":"Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1","spectrum_id":"CCMSLIB00016218447","spectrum_index":6621},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Felcisetrag","exact_mass":455.289,"inchikey":"MZOITCJKGUIQEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.279,"smiles":"COC(=O)N1CCC(CN2CCC(CNC(=O)c3c4nc(C(C)C)[nH]c4ccc3)CC2)CC1","spectrum_id":"CCMSLIB00016218448","spectrum_index":6622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HBED","exact_mass":388.164,"inchikey":"GRUVVLWKPGIYEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.171,"smiles":"O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O","spectrum_id":"CCMSLIB00016218449","spectrum_index":6623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Kinetin riboside","exact_mass":347.124,"inchikey":"CAGLGYNQQSIUGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.132,"smiles":"OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016218450","spectrum_index":6624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MSX-122","exact_mass":292.143,"inchikey":"PXZXYRKDDXKDTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.151,"smiles":"c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1","spectrum_id":"CCMSLIB00016218451","spectrum_index":6625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elbanizine","exact_mass":445.247,"inchikey":"QMCHYTVPUAJEMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.255,"smiles":"Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1","spectrum_id":"CCMSLIB00016218452","spectrum_index":6626},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04995274","exact_mass":432.227,"inchikey":"WLLOFQROROXOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.217,"smiles":"OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1","spectrum_id":"CCMSLIB00016218453","spectrum_index":6627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04995274","exact_mass":432.227,"inchikey":"WLLOFQROROXOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.235,"smiles":"OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1","spectrum_id":"CCMSLIB00016218454","spectrum_index":6628},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.196,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016218455","spectrum_index":6629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.214,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016218456","spectrum_index":6630},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-593","exact_mass":445.186,"inchikey":"DZFZXPPHBWCXPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.176,"smiles":"Cc1nn(C)c(C(=O)Nc2c(C)ccc(Oc3nn4cc(NC(=O)C5CC5)nc4cc3)c2)c1","spectrum_id":"CCMSLIB00016218458","spectrum_index":6631},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisolamide","exact_mass":434.162,"inchikey":"GZKDXUIWCNCNBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.152,"smiles":"Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1","spectrum_id":"CCMSLIB00016218459","spectrum_index":6632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisolamide","exact_mass":434.162,"inchikey":"GZKDXUIWCNCNBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.17,"smiles":"Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1","spectrum_id":"CCMSLIB00016218460","spectrum_index":6633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cerivastatin","exact_mass":459.242,"inchikey":"SEERZIQQUAZTOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.25,"smiles":"COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(O)CC(=O)O)c(C(C)C)nc1C(C)C","spectrum_id":"CCMSLIB00016218461","spectrum_index":6634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etofibrate","exact_mass":363.087,"inchikey":"XXRVYAFBUDSLJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.095,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016218462","spectrum_index":6635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK 888","exact_mass":588.274,"inchikey":"BFNKQTIJVFGCKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.281,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12","spectrum_id":"CCMSLIB00016218463","spectrum_index":6636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nitroketoprofen","exact_mass":371.137,"inchikey":"DRBPAHMAGAOWNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.144,"smiles":"CC(C(=O)OCCCCO[N+](=O)[O-])c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016218464","spectrum_index":6637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiplaxtinin","exact_mass":439.103,"inchikey":"ODXQFEWQSHNQNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.111,"smiles":"O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2","spectrum_id":"CCMSLIB00016218465","spectrum_index":6638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arimoclomol","exact_mass":313.119,"inchikey":"SGEIEGAXKLMUIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.127,"smiles":"[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016218466","spectrum_index":6639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD7268","exact_mass":498.21,"inchikey":"ZJKUETLEJYCOBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.218,"smiles":"CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2c3ncccc3ccc2)cc1","spectrum_id":"CCMSLIB00016218467","spectrum_index":6640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENTAQUINE","exact_mass":301.215,"inchikey":"VKXQZROIIKPELG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.223,"smiles":"COc1cc(NCCCCCNC(C)C)c2ncccc2c1","spectrum_id":"CCMSLIB00016218468","spectrum_index":6641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prazobind","exact_mass":421.212,"inchikey":"MXXRJJCMLRPJOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.22,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1","spectrum_id":"CCMSLIB00016218469","spectrum_index":6642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metaclazepam","exact_mass":392.029,"inchikey":"WABYCCJHARSRBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.037,"smiles":"COCC1CN=C(c2ccccc2Cl)c2c(ccc(Br)c2)N1C","spectrum_id":"CCMSLIB00016218470","spectrum_index":6643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imipraminoxide","exact_mass":296.189,"inchikey":"QZIQORUGXBPDSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.197,"smiles":"C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016218471","spectrum_index":6644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dextofisopam","exact_mass":382.19,"inchikey":"RUJBDQSFYCKFAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.197,"smiles":"CCC1C(C)=NN=C(c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc21","spectrum_id":"CCMSLIB00016218472","spectrum_index":6645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinapril","exact_mass":438.215,"inchikey":"JSDRRTOADPPCHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.223,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016218473","spectrum_index":6646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL41876","exact_mass":437.118,"inchikey":"CYPTUCSRAKRHJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.125,"smiles":"Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1","spectrum_id":"CCMSLIB00016218474","spectrum_index":6647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thioridazine","exact_mass":370.154,"inchikey":"KLBQZWRITKRQQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.162,"smiles":"CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C","spectrum_id":"CCMSLIB00016218475","spectrum_index":6648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ormeloxifene","exact_mass":457.262,"inchikey":"XZEUAXYWNKYKPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.27,"smiles":"COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2","spectrum_id":"CCMSLIB00016218476","spectrum_index":6649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene","exact_mass":420.161,"inchikey":"LRKDYEMHDRMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.168,"smiles":"COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1","spectrum_id":"CCMSLIB00016218477","spectrum_index":6650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-923","exact_mass":286.168,"inchikey":"MJRICTKAEYTJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.176,"smiles":"CCNC(C)CN1CCc2c(C1)c(=O)oc1ccccc21","spectrum_id":"CCMSLIB00016218478","spectrum_index":6651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NVP-AEW541","exact_mass":439.238,"inchikey":"AECDBHGVIIRMOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.246,"smiles":"Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1","spectrum_id":"CCMSLIB00016218479","spectrum_index":6652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBI-42902","exact_mass":495.177,"inchikey":"CJUWBZDJMYYRDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.185,"smiles":"COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F","spectrum_id":"CCMSLIB00016218480","spectrum_index":6653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bictegravir","exact_mass":449.12,"inchikey":"SOLUWJRYJLAZCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.128,"smiles":"O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O","spectrum_id":"CCMSLIB00016218481","spectrum_index":6654},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bictegravir","exact_mass":449.12,"inchikey":"SOLUWJRYJLAZCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.11,"smiles":"O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O","spectrum_id":"CCMSLIB00016218482","spectrum_index":6655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTA-188","exact_mass":368.221,"inchikey":"LNKHWGSSSPTTHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.229,"smiles":"CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016218483","spectrum_index":6656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisolone acetate","exact_mass":402.204,"inchikey":"LRJOMUJRLNCICJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.212,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016218484","spectrum_index":6657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"desoximetasone","exact_mass":376.205,"inchikey":"VWVSBHGCDBMOOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.213,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO","spectrum_id":"CCMSLIB00016218485","spectrum_index":6658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL489260","exact_mass":388.182,"inchikey":"PYVWGRUVYQUVJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.19,"smiles":"Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1","spectrum_id":"CCMSLIB00016218487","spectrum_index":6659},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pretomanid","exact_mass":359.073,"inchikey":"ZLHZLMOSPGACSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.063,"smiles":"O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1","spectrum_id":"CCMSLIB00016218488","spectrum_index":6660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pretomanid","exact_mass":359.073,"inchikey":"ZLHZLMOSPGACSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.081,"smiles":"O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1","spectrum_id":"CCMSLIB00016218489","spectrum_index":6661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"756813-87-3","exact_mass":403.013,"inchikey":"VNDRRWBKNSHALL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.02,"smiles":"O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218490","spectrum_index":6662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avagacestat","exact_mass":520.06,"inchikey":"XEAOPVUAMONVLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.068,"smiles":"NC(=O)C(CCC(F)(F)F)N(Cc1c(F)cc(-c2nocn2)cc1)S(=O)(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016218491","spectrum_index":6663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasiglifam","exact_mass":524.187,"inchikey":"BZCALJIHZVNMGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.195,"smiles":"Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1","spectrum_id":"CCMSLIB00016218492","spectrum_index":6664},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasiglifam","exact_mass":524.186,"inchikey":"BZCALJIHZVNMGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.176,"smiles":"Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1","spectrum_id":"CCMSLIB00016218493","spectrum_index":6665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oteseconazole","exact_mass":527.119,"inchikey":"IDUYJRXRDSPPRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.127,"smiles":"OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016218494","spectrum_index":6666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgp-35949","exact_mass":487.162,"inchikey":"KOMGKDHFTYYZRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.17,"smiles":"CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016218495","spectrum_index":6667},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgp-35949","exact_mass":487.162,"inchikey":"KOMGKDHFTYYZRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.152,"smiles":"CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016218496","spectrum_index":6668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palovarotene","exact_mass":414.231,"inchikey":"YTFHCXIPDIHOIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.239,"smiles":"CC1(C)CCC(C)(C)c2c1cc(C=Cc1ccc(C(=O)O)cc1)c(Cn1cccn1)c2","spectrum_id":"CCMSLIB00016218497","spectrum_index":6669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arvanil","exact_mass":439.31,"inchikey":"QVLMCRFQGHWOPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.317,"smiles":"CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCc1cc(OC)c(O)cc1","spectrum_id":"CCMSLIB00016218498","spectrum_index":6670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arimoclomol","exact_mass":313.119,"inchikey":"SGEIEGAXKLMUIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.127,"smiles":"[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016218499","spectrum_index":6671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD7268","exact_mass":498.209,"inchikey":"ZJKUETLEJYCOBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.217,"smiles":"CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2c3ncccc3ccc2)cc1","spectrum_id":"CCMSLIB00016218500","spectrum_index":6672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-923","exact_mass":286.168,"inchikey":"MJRICTKAEYTJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.176,"smiles":"CCNC(C)CN1CCc2c(C1)c(=O)oc1ccccc21","spectrum_id":"CCMSLIB00016218501","spectrum_index":6673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prazobind","exact_mass":421.212,"inchikey":"MXXRJJCMLRPJOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.22,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1","spectrum_id":"CCMSLIB00016218502","spectrum_index":6674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imipraminoxide","exact_mass":296.189,"inchikey":"QZIQORUGXBPDSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.197,"smiles":"C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016218503","spectrum_index":6675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dextofisopam","exact_mass":382.19,"inchikey":"RUJBDQSFYCKFAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.198,"smiles":"CCC1C(C)=NN=C(c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc21","spectrum_id":"CCMSLIB00016218504","spectrum_index":6676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinapril","exact_mass":438.216,"inchikey":"JSDRRTOADPPCHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.224,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016218505","spectrum_index":6677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL41876","exact_mass":437.118,"inchikey":"CYPTUCSRAKRHJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.126,"smiles":"Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1","spectrum_id":"CCMSLIB00016218506","spectrum_index":6678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thioridazine","exact_mass":370.154,"inchikey":"KLBQZWRITKRQQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.162,"smiles":"CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C","spectrum_id":"CCMSLIB00016218507","spectrum_index":6679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avagacestat","exact_mass":520.06,"inchikey":"XEAOPVUAMONVLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.068,"smiles":"NC(=O)C(CCC(F)(F)F)N(Cc1c(F)cc(-c2nocn2)cc1)S(=O)(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016218508","spectrum_index":6680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene","exact_mass":420.161,"inchikey":"LRKDYEMHDRMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.168,"smiles":"COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1","spectrum_id":"CCMSLIB00016218509","spectrum_index":6681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NVP-AEW541","exact_mass":439.238,"inchikey":"AECDBHGVIIRMOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.246,"smiles":"Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1","spectrum_id":"CCMSLIB00016218510","spectrum_index":6682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENTAQUINE","exact_mass":301.215,"inchikey":"VKXQZROIIKPELG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.223,"smiles":"COc1cc(NCCCCCNC(C)C)c2ncccc2c1","spectrum_id":"CCMSLIB00016218511","spectrum_index":6683},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBI-42902","exact_mass":495.178,"inchikey":"CJUWBZDJMYYRDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.168,"smiles":"COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F","spectrum_id":"CCMSLIB00016218512","spectrum_index":6684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBI-42902","exact_mass":495.178,"inchikey":"CJUWBZDJMYYRDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.185,"smiles":"COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F","spectrum_id":"CCMSLIB00016218513","spectrum_index":6685},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bictegravir","exact_mass":449.12,"inchikey":"SOLUWJRYJLAZCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.11,"smiles":"O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O","spectrum_id":"CCMSLIB00016218514","spectrum_index":6686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bictegravir","exact_mass":449.12,"inchikey":"SOLUWJRYJLAZCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.128,"smiles":"O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O","spectrum_id":"CCMSLIB00016218515","spectrum_index":6687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisolone acetate","exact_mass":402.205,"inchikey":"LRJOMUJRLNCICJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.213,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016218516","spectrum_index":6688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTA-188","exact_mass":368.222,"inchikey":"LNKHWGSSSPTTHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.23,"smiles":"CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016218517","spectrum_index":6689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"desoximetasone","exact_mass":376.205,"inchikey":"VWVSBHGCDBMOOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.213,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO","spectrum_id":"CCMSLIB00016218518","spectrum_index":6690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL489260","exact_mass":388.183,"inchikey":"PYVWGRUVYQUVJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.191,"smiles":"Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1","spectrum_id":"CCMSLIB00016218519","spectrum_index":6691},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL489260","exact_mass":388.183,"inchikey":"PYVWGRUVYQUVJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.173,"smiles":"Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1","spectrum_id":"CCMSLIB00016218520","spectrum_index":6692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pretomanid","exact_mass":359.073,"inchikey":"ZLHZLMOSPGACSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.081,"smiles":"O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1","spectrum_id":"CCMSLIB00016218521","spectrum_index":6693},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PAZINACLONE","exact_mass":478.141,"inchikey":"DPGKFACWOCLTCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.131,"smiles":"O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2","spectrum_id":"CCMSLIB00016218522","spectrum_index":6694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PAZINACLONE","exact_mass":478.141,"inchikey":"DPGKFACWOCLTCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.149,"smiles":"O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2","spectrum_id":"CCMSLIB00016218523","spectrum_index":6695},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"756813-87-3","exact_mass":403.013,"inchikey":"VNDRRWBKNSHALL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.011,"smiles":"O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218524","spectrum_index":6696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"756813-87-3","exact_mass":403.013,"inchikey":"VNDRRWBKNSHALL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.021,"smiles":"O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218525","spectrum_index":6697},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTA-188","exact_mass":368.219,"inchikey":"LNKHWGSSSPTTHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.217,"smiles":"CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016218526","spectrum_index":6698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ormeloxifene","exact_mass":457.262,"inchikey":"XZEUAXYWNKYKPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.27,"smiles":"COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2","spectrum_id":"CCMSLIB00016218527","spectrum_index":6699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasiglifam","exact_mass":524.187,"inchikey":"BZCALJIHZVNMGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.195,"smiles":"Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1","spectrum_id":"CCMSLIB00016218529","spectrum_index":6700},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasiglifam","exact_mass":524.187,"inchikey":"BZCALJIHZVNMGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.222,"smiles":"Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1","spectrum_id":"CCMSLIB00016218530","spectrum_index":6701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oteseconazole","exact_mass":527.12,"inchikey":"IDUYJRXRDSPPRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.128,"smiles":"OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016218531","spectrum_index":6702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgp-35949","exact_mass":487.162,"inchikey":"KOMGKDHFTYYZRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.17,"smiles":"CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016218532","spectrum_index":6703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palovarotene","exact_mass":414.231,"inchikey":"YTFHCXIPDIHOIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.239,"smiles":"CC1(C)CCC(C)(C)c2c1cc(C=Cc1ccc(C(=O)O)cc1)c(Cn1cccn1)c2","spectrum_id":"CCMSLIB00016218534","spectrum_index":6704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD7268","exact_mass":498.208,"inchikey":"ZJKUETLEJYCOBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.216,"smiles":"CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2c3ncccc3ccc2)cc1","spectrum_id":"CCMSLIB00016218535","spectrum_index":6705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-923","exact_mass":286.168,"inchikey":"MJRICTKAEYTJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.176,"smiles":"CCNC(C)CN1CCc2c(C1)c(=O)oc1ccccc21","spectrum_id":"CCMSLIB00016218536","spectrum_index":6706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENTAQUINE","exact_mass":301.215,"inchikey":"VKXQZROIIKPELG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.223,"smiles":"COc1cc(NCCCCCNC(C)C)c2ncccc2c1","spectrum_id":"CCMSLIB00016218537","spectrum_index":6707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prazobind","exact_mass":421.211,"inchikey":"MXXRJJCMLRPJOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.219,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1","spectrum_id":"CCMSLIB00016218538","spectrum_index":6708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imipraminoxide","exact_mass":296.189,"inchikey":"QZIQORUGXBPDSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.197,"smiles":"C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016218539","spectrum_index":6709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dextofisopam","exact_mass":382.189,"inchikey":"RUJBDQSFYCKFAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.197,"smiles":"CCC1C(C)=NN=C(c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc21","spectrum_id":"CCMSLIB00016218540","spectrum_index":6710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinapril","exact_mass":438.216,"inchikey":"JSDRRTOADPPCHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.224,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016218541","spectrum_index":6711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL41876","exact_mass":437.118,"inchikey":"CYPTUCSRAKRHJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.126,"smiles":"Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1","spectrum_id":"CCMSLIB00016218542","spectrum_index":6712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL489260","exact_mass":388.182,"inchikey":"PYVWGRUVYQUVJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.19,"smiles":"Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1","spectrum_id":"CCMSLIB00016218543","spectrum_index":6713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thioridazine","exact_mass":370.154,"inchikey":"KLBQZWRITKRQQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.162,"smiles":"CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C","spectrum_id":"CCMSLIB00016218544","spectrum_index":6714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avagacestat","exact_mass":520.059,"inchikey":"XEAOPVUAMONVLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.067,"smiles":"NC(=O)C(CCC(F)(F)F)N(Cc1c(F)cc(-c2nocn2)cc1)S(=O)(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016218545","spectrum_index":6715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene","exact_mass":420.16,"inchikey":"LRKDYEMHDRMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.168,"smiles":"COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1","spectrum_id":"CCMSLIB00016218546","spectrum_index":6716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arimoclomol","exact_mass":313.119,"inchikey":"SGEIEGAXKLMUIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.127,"smiles":"[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016218547","spectrum_index":6717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NVP-AEW541","exact_mass":439.237,"inchikey":"AECDBHGVIIRMOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.245,"smiles":"Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1","spectrum_id":"CCMSLIB00016218548","spectrum_index":6718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBI-42902","exact_mass":495.177,"inchikey":"CJUWBZDJMYYRDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.185,"smiles":"COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F","spectrum_id":"CCMSLIB00016218549","spectrum_index":6719},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bictegravir","exact_mass":449.12,"inchikey":"SOLUWJRYJLAZCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.11,"smiles":"O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O","spectrum_id":"CCMSLIB00016218550","spectrum_index":6720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bictegravir","exact_mass":449.12,"inchikey":"SOLUWJRYJLAZCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.128,"smiles":"O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O","spectrum_id":"CCMSLIB00016218551","spectrum_index":6721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisolone acetate","exact_mass":402.203,"inchikey":"LRJOMUJRLNCICJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.211,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016218552","spectrum_index":6722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTA-188","exact_mass":368.222,"inchikey":"LNKHWGSSSPTTHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.23,"smiles":"CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016218553","spectrum_index":6723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"desoximetasone","exact_mass":376.205,"inchikey":"VWVSBHGCDBMOOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.213,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO","spectrum_id":"CCMSLIB00016218554","spectrum_index":6724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pretomanid","exact_mass":359.073,"inchikey":"ZLHZLMOSPGACSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.081,"smiles":"O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1","spectrum_id":"CCMSLIB00016218555","spectrum_index":6725},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pretomanid","exact_mass":359.073,"inchikey":"ZLHZLMOSPGACSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.062,"smiles":"O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1","spectrum_id":"CCMSLIB00016218556","spectrum_index":6726},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PAZINACLONE","exact_mass":478.141,"inchikey":"DPGKFACWOCLTCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.131,"smiles":"O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2","spectrum_id":"CCMSLIB00016218557","spectrum_index":6727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PAZINACLONE","exact_mass":478.141,"inchikey":"DPGKFACWOCLTCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.149,"smiles":"O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2","spectrum_id":"CCMSLIB00016218558","spectrum_index":6728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"756813-87-3","exact_mass":403.013,"inchikey":"VNDRRWBKNSHALL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.021,"smiles":"O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218559","spectrum_index":6729},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"756813-87-3","exact_mass":403.013,"inchikey":"VNDRRWBKNSHALL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.003,"smiles":"O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218560","spectrum_index":6730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ormeloxifene","exact_mass":457.262,"inchikey":"XZEUAXYWNKYKPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.27,"smiles":"COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2","spectrum_id":"CCMSLIB00016218561","spectrum_index":6731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasiglifam","exact_mass":524.186,"inchikey":"BZCALJIHZVNMGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.194,"smiles":"Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1","spectrum_id":"CCMSLIB00016218562","spectrum_index":6732},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasiglifam","exact_mass":524.186,"inchikey":"BZCALJIHZVNMGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.221,"smiles":"Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1","spectrum_id":"CCMSLIB00016218563","spectrum_index":6733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oteseconazole","exact_mass":527.12,"inchikey":"IDUYJRXRDSPPRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.128,"smiles":"OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016218565","spectrum_index":6734},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgp-35949","exact_mass":487.163,"inchikey":"KOMGKDHFTYYZRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.152,"smiles":"CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016218566","spectrum_index":6735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgp-35949","exact_mass":487.163,"inchikey":"KOMGKDHFTYYZRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.171,"smiles":"CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016218567","spectrum_index":6736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palovarotene","exact_mass":414.231,"inchikey":"YTFHCXIPDIHOIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.239,"smiles":"CC1(C)CCC(C)(C)c2c1cc(C=Cc1ccc(C(=O)O)cc1)c(Cn1cccn1)c2","spectrum_id":"CCMSLIB00016218568","spectrum_index":6737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDC801","exact_mass":408.175,"inchikey":"DDYUBCCTNHWSQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.183,"smiles":"COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016218569","spectrum_index":6738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cyprodime","exact_mass":355.215,"inchikey":"INUCRGMCKDQKNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.222,"smiles":"COc1cccc2c1C13CCN(CC4CC4)C(C2)C1(OC)CCC(=O)C3","spectrum_id":"CCMSLIB00016218570","spectrum_index":6739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivoglitazone","exact_mass":397.109,"inchikey":"XMSXOLDPMGMWTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.117,"smiles":"COc1cc2c(cc1)nc(COc1ccc(CC3SC(=O)NC3=O)cc1)n2C","spectrum_id":"CCMSLIB00016218571","spectrum_index":6740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lensiprazine","exact_mass":422.212,"inchikey":"SDAMYSWGWHXMRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.22,"smiles":"CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c3cc(F)cc4)CC2)NC1=O","spectrum_id":"CCMSLIB00016218572","spectrum_index":6741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tirofiban","exact_mass":440.235,"inchikey":"COKMIXFXJJXBQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.242,"smiles":"CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016218573","spectrum_index":6742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-75254A free acid","exact_mass":416.195,"inchikey":"ONCMXRUUPQQOEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.203,"smiles":"CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O","spectrum_id":"CCMSLIB00016218574","spectrum_index":6743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iganidipine","exact_mass":526.279,"inchikey":"QBTSPDQKRVMTRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.287,"smiles":"C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cc([N+](=O)[O-])ccc2)CC1","spectrum_id":"CCMSLIB00016218575","spectrum_index":6744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Furaltadone","exact_mass":324.107,"inchikey":"YVQVOQKFMFRVGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.114,"smiles":"O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1","spectrum_id":"CCMSLIB00016218576","spectrum_index":6745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Veradoline","exact_mass":326.199,"inchikey":"KUYSNZZXTMKUTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"COc1c(OC)cc2c(c1)CCN(CCc1ccc(N)cc1)C2C","spectrum_id":"CCMSLIB00016218577","spectrum_index":6746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"84545-30-2","exact_mass":306.141,"inchikey":"ALCSGJCIESECFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.149,"smiles":"NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1","spectrum_id":"CCMSLIB00016218578","spectrum_index":6747},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"84545-30-2","exact_mass":306.141,"inchikey":"ALCSGJCIESECFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.131,"smiles":"NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1","spectrum_id":"CCMSLIB00016218579","spectrum_index":6748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-337","exact_mass":463.177,"inchikey":"DWHXUGDWKAIASB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.184,"smiles":"COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c(=O)c2c1","spectrum_id":"CCMSLIB00016218580","spectrum_index":6749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPELSIBAN","exact_mass":518.29,"inchikey":"UWHCWRQFNKUYCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.298,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1","spectrum_id":"CCMSLIB00016218581","spectrum_index":6750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipethiadene","exact_mass":313.096,"inchikey":"VZWWTHTUQTYAGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.104,"smiles":"CN1CCC(=C2c3ccccc3CSc3c2ccs3)CC1","spectrum_id":"CCMSLIB00016218583","spectrum_index":6751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"164083-84-5","exact_mass":430.166,"inchikey":"OPWQYOUZRHDKBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.174,"smiles":"CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016218584","spectrum_index":6752},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"164083-84-5","exact_mass":430.166,"inchikey":"OPWQYOUZRHDKBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.156,"smiles":"CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016218585","spectrum_index":6753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.149,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.157,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016218586","spectrum_index":6754},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.149,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.139,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016218587","spectrum_index":6755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"172489-10-0","exact_mass":346.117,"inchikey":"NJJPKIPOZSWUHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.125,"smiles":"CC1(C2OCCO2)C=C(N2CCCC2=O)c2c(ccc([N+](=O)[O-])c2)O1","spectrum_id":"CCMSLIB00016218588","spectrum_index":6756},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.215,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.205,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016218589","spectrum_index":6757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.215,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.223,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016218590","spectrum_index":6758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzamide, N-[4-chloro-3-[(3-pyridinyloxy)methyl]phenyl]-3-fluoro-5-(4-morpholinyl)-","exact_mass":441.125,"inchikey":"WDYHPKURZUGMIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.133,"smiles":"O=C(Nc1cc(COc2cnccc2)c(Cl)cc1)c1cc(N2CCOCC2)cc(F)c1","spectrum_id":"CCMSLIB00016218591","spectrum_index":6759},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesudipine","exact_mass":376.146,"inchikey":"DYGIPCPWPHKLMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.136,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(SC)nccc1","spectrum_id":"CCMSLIB00016218592","spectrum_index":6760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesudipine","exact_mass":376.146,"inchikey":"DYGIPCPWPHKLMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.154,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(SC)nccc1","spectrum_id":"CCMSLIB00016218593","spectrum_index":6761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRUCEANTIN","exact_mass":548.226,"inchikey":"IRQXZTBHNKVIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.234,"smiles":"COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24","spectrum_id":"CCMSLIB00016218594","spectrum_index":6762},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRUCEANTIN","exact_mass":548.226,"inchikey":"IRQXZTBHNKVIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.216,"smiles":"COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24","spectrum_id":"CCMSLIB00016218595","spectrum_index":6763},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1173900-33-8","exact_mass":408.18,"inchikey":"IRTDIKMSKMREGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.17,"smiles":"Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1","spectrum_id":"CCMSLIB00016218596","spectrum_index":6764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1173900-33-8","exact_mass":408.18,"inchikey":"IRTDIKMSKMREGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.188,"smiles":"Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1","spectrum_id":"CCMSLIB00016218597","spectrum_index":6765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone butyrate","exact_mass":432.252,"inchikey":"BMCQMVFGOVHVNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.259,"smiles":"CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016218598","spectrum_index":6766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivotilate","exact_mass":330.017,"inchikey":"WOUUWUGULFOVHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.025,"smiles":"Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1","spectrum_id":"CCMSLIB00016218599","spectrum_index":6767},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivotilate","exact_mass":330.017,"inchikey":"WOUUWUGULFOVHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.006,"smiles":"Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1","spectrum_id":"CCMSLIB00016218600","spectrum_index":6768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL226154","exact_mass":406.081,"inchikey":"TUMPZHKKBKEKOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.089,"smiles":"O=C(NCc1ccccc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016218601","spectrum_index":6769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cyprodime","exact_mass":355.215,"inchikey":"INUCRGMCKDQKNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.223,"smiles":"COc1cccc2c1C13CCN(CC4CC4)C(C2)C1(OC)CCC(=O)C3","spectrum_id":"CCMSLIB00016218602","spectrum_index":6770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivoglitazone","exact_mass":397.11,"inchikey":"XMSXOLDPMGMWTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.118,"smiles":"COc1cc2c(cc1)nc(COc1ccc(CC3SC(=O)NC3=O)cc1)n2C","spectrum_id":"CCMSLIB00016218603","spectrum_index":6771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-75254A free acid","exact_mass":416.195,"inchikey":"ONCMXRUUPQQOEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.202,"smiles":"CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O","spectrum_id":"CCMSLIB00016218604","spectrum_index":6772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tirofiban","exact_mass":440.234,"inchikey":"COKMIXFXJJXBQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.242,"smiles":"CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016218605","spectrum_index":6773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iganidipine","exact_mass":526.28,"inchikey":"QBTSPDQKRVMTRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.288,"smiles":"C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cc([N+](=O)[O-])ccc2)CC1","spectrum_id":"CCMSLIB00016218606","spectrum_index":6774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzamide, N-[4-chloro-3-[(3-pyridinyloxy)methyl]phenyl]-3-fluoro-5-(4-morpholinyl)-","exact_mass":441.125,"inchikey":"WDYHPKURZUGMIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.133,"smiles":"O=C(Nc1cc(COc2cnccc2)c(Cl)cc1)c1cc(N2CCOCC2)cc(F)c1","spectrum_id":"CCMSLIB00016218607","spectrum_index":6775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesudipine","exact_mass":376.146,"inchikey":"DYGIPCPWPHKLMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.154,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(SC)nccc1","spectrum_id":"CCMSLIB00016218608","spectrum_index":6776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivotilate","exact_mass":330.017,"inchikey":"WOUUWUGULFOVHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.025,"smiles":"Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1","spectrum_id":"CCMSLIB00016218609","spectrum_index":6777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL226154","exact_mass":406.081,"inchikey":"TUMPZHKKBKEKOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.089,"smiles":"O=C(NCc1ccccc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016218610","spectrum_index":6778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Furaltadone","exact_mass":324.107,"inchikey":"YVQVOQKFMFRVGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.115,"smiles":"O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1","spectrum_id":"CCMSLIB00016218611","spectrum_index":6779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Veradoline","exact_mass":326.2,"inchikey":"KUYSNZZXTMKUTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"COc1c(OC)cc2c(c1)CCN(CCc1ccc(N)cc1)C2C","spectrum_id":"CCMSLIB00016218612","spectrum_index":6780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"84545-30-2","exact_mass":306.141,"inchikey":"ALCSGJCIESECFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.149,"smiles":"NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1","spectrum_id":"CCMSLIB00016218613","spectrum_index":6781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lensiprazine","exact_mass":422.212,"inchikey":"SDAMYSWGWHXMRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.22,"smiles":"CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c3cc(F)cc4)CC2)NC1=O","spectrum_id":"CCMSLIB00016218614","spectrum_index":6782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-337","exact_mass":463.177,"inchikey":"DWHXUGDWKAIASB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.184,"smiles":"COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c(=O)c2c1","spectrum_id":"CCMSLIB00016218615","spectrum_index":6783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPELSIBAN","exact_mass":518.29,"inchikey":"UWHCWRQFNKUYCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.298,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1","spectrum_id":"CCMSLIB00016218616","spectrum_index":6784},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPELSIBAN","exact_mass":518.29,"inchikey":"UWHCWRQFNKUYCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.28,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1","spectrum_id":"CCMSLIB00016218617","spectrum_index":6785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipethiadene","exact_mass":313.096,"inchikey":"VZWWTHTUQTYAGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.104,"smiles":"CN1CCC(=C2c3ccccc3CSc3c2ccs3)CC1","spectrum_id":"CCMSLIB00016218618","spectrum_index":6786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"164083-84-5","exact_mass":430.165,"inchikey":"OPWQYOUZRHDKBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.173,"smiles":"CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016218619","spectrum_index":6787},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"164083-84-5","exact_mass":430.165,"inchikey":"OPWQYOUZRHDKBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.155,"smiles":"CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016218620","spectrum_index":6788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.149,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.157,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016218621","spectrum_index":6789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"172489-10-0","exact_mass":346.116,"inchikey":"NJJPKIPOZSWUHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.124,"smiles":"CC1(C2OCCO2)C=C(N2CCCC2=O)c2c(ccc([N+](=O)[O-])c2)O1","spectrum_id":"CCMSLIB00016218623","spectrum_index":6790},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.215,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.205,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016218624","spectrum_index":6791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.215,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.223,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016218625","spectrum_index":6792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRUCEANTIN","exact_mass":548.226,"inchikey":"IRQXZTBHNKVIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.233,"smiles":"COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24","spectrum_id":"CCMSLIB00016218626","spectrum_index":6793},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1173900-33-8","exact_mass":408.179,"inchikey":"IRTDIKMSKMREGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.169,"smiles":"Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1","spectrum_id":"CCMSLIB00016218627","spectrum_index":6794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1173900-33-8","exact_mass":408.179,"inchikey":"IRTDIKMSKMREGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.187,"smiles":"Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1","spectrum_id":"CCMSLIB00016218628","spectrum_index":6795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone butyrate","exact_mass":432.251,"inchikey":"BMCQMVFGOVHVNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.259,"smiles":"CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016218629","spectrum_index":6796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"84545-30-2","exact_mass":306.142,"inchikey":"ALCSGJCIESECFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.15,"smiles":"NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1","spectrum_id":"CCMSLIB00016218630","spectrum_index":6797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cyprodime","exact_mass":355.216,"inchikey":"INUCRGMCKDQKNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.224,"smiles":"COc1cccc2c1C13CCN(CC4CC4)C(C2)C1(OC)CCC(=O)C3","spectrum_id":"CCMSLIB00016218631","spectrum_index":6798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivoglitazone","exact_mass":397.111,"inchikey":"XMSXOLDPMGMWTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.118,"smiles":"COc1cc2c(cc1)nc(COc1ccc(CC3SC(=O)NC3=O)cc1)n2C","spectrum_id":"CCMSLIB00016218632","spectrum_index":6799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tirofiban","exact_mass":440.235,"inchikey":"COKMIXFXJJXBQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.243,"smiles":"CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016218633","spectrum_index":6800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-75254A free acid","exact_mass":416.195,"inchikey":"ONCMXRUUPQQOEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.203,"smiles":"CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O","spectrum_id":"CCMSLIB00016218634","spectrum_index":6801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iganidipine","exact_mass":526.279,"inchikey":"QBTSPDQKRVMTRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.286,"smiles":"C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cc([N+](=O)[O-])ccc2)CC1","spectrum_id":"CCMSLIB00016218635","spectrum_index":6802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzamide, N-[4-chloro-3-[(3-pyridinyloxy)methyl]phenyl]-3-fluoro-5-(4-morpholinyl)-","exact_mass":441.126,"inchikey":"WDYHPKURZUGMIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.134,"smiles":"O=C(Nc1cc(COc2cnccc2)c(Cl)cc1)c1cc(N2CCOCC2)cc(F)c1","spectrum_id":"CCMSLIB00016218636","spectrum_index":6803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesudipine","exact_mass":376.147,"inchikey":"DYGIPCPWPHKLMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.154,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(SC)nccc1","spectrum_id":"CCMSLIB00016218637","spectrum_index":6804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivotilate","exact_mass":330.017,"inchikey":"WOUUWUGULFOVHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.025,"smiles":"Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1","spectrum_id":"CCMSLIB00016218638","spectrum_index":6805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL226154","exact_mass":406.081,"inchikey":"TUMPZHKKBKEKOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.089,"smiles":"O=C(NCc1ccccc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016218639","spectrum_index":6806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Furaltadone","exact_mass":324.107,"inchikey":"YVQVOQKFMFRVGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.115,"smiles":"O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1","spectrum_id":"CCMSLIB00016218640","spectrum_index":6807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Veradoline","exact_mass":326.2,"inchikey":"KUYSNZZXTMKUTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"COc1c(OC)cc2c(c1)CCN(CCc1ccc(N)cc1)C2C","spectrum_id":"CCMSLIB00016218641","spectrum_index":6808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lensiprazine","exact_mass":422.213,"inchikey":"SDAMYSWGWHXMRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.22,"smiles":"CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c3cc(F)cc4)CC2)NC1=O","spectrum_id":"CCMSLIB00016218642","spectrum_index":6809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-337","exact_mass":463.176,"inchikey":"DWHXUGDWKAIASB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.184,"smiles":"COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c(=O)c2c1","spectrum_id":"CCMSLIB00016218643","spectrum_index":6810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPELSIBAN","exact_mass":518.289,"inchikey":"UWHCWRQFNKUYCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.297,"smiles":"CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1","spectrum_id":"CCMSLIB00016218644","spectrum_index":6811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipethiadene","exact_mass":313.096,"inchikey":"VZWWTHTUQTYAGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.104,"smiles":"CN1CCC(=C2c3ccccc3CSc3c2ccs3)CC1","spectrum_id":"CCMSLIB00016218646","spectrum_index":6812},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.147,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.137,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016218647","spectrum_index":6813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.147,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.155,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016218648","spectrum_index":6814},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"164083-84-5","exact_mass":430.166,"inchikey":"OPWQYOUZRHDKBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.156,"smiles":"CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016218649","spectrum_index":6815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"164083-84-5","exact_mass":430.166,"inchikey":"OPWQYOUZRHDKBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.174,"smiles":"CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016218650","spectrum_index":6816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"172489-10-0","exact_mass":346.117,"inchikey":"NJJPKIPOZSWUHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.124,"smiles":"CC1(C2OCCO2)C=C(N2CCCC2=O)c2c(ccc([N+](=O)[O-])c2)O1","spectrum_id":"CCMSLIB00016218651","spectrum_index":6817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.216,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.224,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016218652","spectrum_index":6818},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-25435","exact_mass":369.216,"inchikey":"GKRFHHRXDUACIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.206,"smiles":"CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC","spectrum_id":"CCMSLIB00016218653","spectrum_index":6819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRUCEANTIN","exact_mass":548.224,"inchikey":"IRQXZTBHNKVIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.232,"smiles":"COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24","spectrum_id":"CCMSLIB00016218654","spectrum_index":6820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1173900-33-8","exact_mass":408.18,"inchikey":"IRTDIKMSKMREGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.188,"smiles":"Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1","spectrum_id":"CCMSLIB00016218655","spectrum_index":6821},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1173900-33-8","exact_mass":408.18,"inchikey":"IRTDIKMSKMREGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.17,"smiles":"Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1","spectrum_id":"CCMSLIB00016218656","spectrum_index":6822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone butyrate","exact_mass":432.251,"inchikey":"BMCQMVFGOVHVNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.259,"smiles":"CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016218657","spectrum_index":6823},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"713139-25-4","exact_mass":441.197,"inchikey":"CKVYPTIWERNFSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.187,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(-c3ccccc3)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016218658","spectrum_index":6824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"713139-25-4","exact_mass":441.197,"inchikey":"CKVYPTIWERNFSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.205,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(-c3ccccc3)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016218659","spectrum_index":6825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pinometostat","exact_mass":562.337,"inchikey":"LXFOLMYKSYSZQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.345,"smiles":"CC(C)N(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3c(cc(C(C)(C)C)cc3)[nH]2)C1","spectrum_id":"CCMSLIB00016218660","spectrum_index":6826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04217903","exact_mass":372.145,"inchikey":"PDMUGYOXRHVNMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.153,"smiles":"OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1","spectrum_id":"CCMSLIB00016218661","spectrum_index":6827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinagolide","exact_mass":395.224,"inchikey":"GDFGTRDCCWFXTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.232,"smiles":"CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(cccc3O)CC21","spectrum_id":"CCMSLIB00016218662","spectrum_index":6828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cycrimine","exact_mass":287.225,"inchikey":"SWRUZBWLEWHWRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.232,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1","spectrum_id":"CCMSLIB00016218663","spectrum_index":6829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flusoxolol","exact_mass":391.216,"inchikey":"CYCXZGUVPDRYLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.223,"smiles":"CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016218664","spectrum_index":6830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulconazole","exact_mass":396.002,"inchikey":"AFNXATANNDIXLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.01,"smiles":"Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016218665","spectrum_index":6831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-839","exact_mass":538.323,"inchikey":"GAQHYZNOMLXSEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.331,"smiles":"CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1","spectrum_id":"CCMSLIB00016218666","spectrum_index":6832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pimetacin","exact_mass":464.096,"inchikey":"GVHKSMYWAFEEBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.104,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)SCc1cnccc1","spectrum_id":"CCMSLIB00016218667","spectrum_index":6833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isavuconazole","exact_mass":437.112,"inchikey":"DDFOUSQFMYRUQK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.12,"smiles":"CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)ccc(F)c1","spectrum_id":"CCMSLIB00016218668","spectrum_index":6834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ronifibrate","exact_mass":377.103,"inchikey":"AYJVGKWCGIYEAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.111,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016218669","spectrum_index":6835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW 590735","exact_mass":478.117,"inchikey":"ILUPZUOBHCUBKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.125,"smiles":"Cc1c(C(=O)NCc2ccc(OC(C)(C)C(=O)O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1","spectrum_id":"CCMSLIB00016218670","spectrum_index":6836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amidepin","exact_mass":372.15,"inchikey":"FSQJFCZVACUULT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.158,"smiles":"CCN(CC)CC(=O)NC1c2ccccc2CS(=O)(=O)c2ccccc21","spectrum_id":"CCMSLIB00016218671","spectrum_index":6837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nerisopam","exact_mass":309.148,"inchikey":"WWQDEXGFYVSTCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.155,"smiles":"COc1c(OC)cc2C(c3ccc(N)cc3)=NN=C(C)Cc2c1","spectrum_id":"CCMSLIB00016218672","spectrum_index":6838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SULFINALOL","exact_mass":377.166,"inchikey":"PAQZZCOZHPGCFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.174,"smiles":"COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1","spectrum_id":"CCMSLIB00016218673","spectrum_index":6839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GGTI-2418","exact_mass":441.238,"inchikey":"COLCNDRDBCLVOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.246,"smiles":"Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1","spectrum_id":"CCMSLIB00016218674","spectrum_index":6840},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lopirazepam","exact_mass":321.007,"inchikey":"JEJOFYTVMFVKQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.996,"smiles":"O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O","spectrum_id":"CCMSLIB00016218676","spectrum_index":6841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lopirazepam","exact_mass":321.007,"inchikey":"JEJOFYTVMFVKQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.014,"smiles":"O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O","spectrum_id":"CCMSLIB00016218677","spectrum_index":6842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolic acid","exact_mass":320.126,"inchikey":"HPNSFSBZBAHARI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.134,"smiles":"COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016218678","spectrum_index":6843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol acetate","exact_mass":442.148,"inchikey":"OXAUOBQMCDIVPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.156,"smiles":"CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016218679","spectrum_index":6844},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol acetate","exact_mass":442.148,"inchikey":"OXAUOBQMCDIVPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.138,"smiles":"CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016218680","spectrum_index":6845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4365146","exact_mass":409.109,"inchikey":"LKZCTOQTOWSTJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.117,"smiles":"Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016218681","spectrum_index":6846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARAMETHASONE ACETATE","exact_mass":434.21,"inchikey":"HYRKAAMZBDSJFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.218,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016218683","spectrum_index":6847},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropesin","exact_mass":505.128,"inchikey":"UCCJWNPWWPJKGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.163,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016218684","spectrum_index":6848},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropesin","exact_mass":505.128,"inchikey":"UCCJWNPWWPJKGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.118,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016218685","spectrum_index":6849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropesin","exact_mass":505.128,"inchikey":"UCCJWNPWWPJKGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.136,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016218686","spectrum_index":6850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pinometostat","exact_mass":562.337,"inchikey":"LXFOLMYKSYSZQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.345,"smiles":"CC(C)N(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3c(cc(C(C)(C)C)cc3)[nH]2)C1","spectrum_id":"CCMSLIB00016218687","spectrum_index":6851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04217903","exact_mass":372.145,"inchikey":"PDMUGYOXRHVNMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.153,"smiles":"OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1","spectrum_id":"CCMSLIB00016218688","spectrum_index":6852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amidepin","exact_mass":372.151,"inchikey":"FSQJFCZVACUULT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.159,"smiles":"CCN(CC)CC(=O)NC1c2ccccc2CS(=O)(=O)c2ccccc21","spectrum_id":"CCMSLIB00016218689","spectrum_index":6853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GGTI-2418","exact_mass":441.238,"inchikey":"COLCNDRDBCLVOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.246,"smiles":"Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1","spectrum_id":"CCMSLIB00016218690","spectrum_index":6854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinagolide","exact_mass":395.225,"inchikey":"GDFGTRDCCWFXTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.233,"smiles":"CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(cccc3O)CC21","spectrum_id":"CCMSLIB00016218691","spectrum_index":6855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cycrimine","exact_mass":287.226,"inchikey":"SWRUZBWLEWHWRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.234,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1","spectrum_id":"CCMSLIB00016218692","spectrum_index":6856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulconazole","exact_mass":396.002,"inchikey":"AFNXATANNDIXLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.01,"smiles":"Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016218693","spectrum_index":6857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-839","exact_mass":538.323,"inchikey":"GAQHYZNOMLXSEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.33,"smiles":"CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1","spectrum_id":"CCMSLIB00016218694","spectrum_index":6858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pimetacin","exact_mass":464.097,"inchikey":"GVHKSMYWAFEEBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.104,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)SCc1cnccc1","spectrum_id":"CCMSLIB00016218695","spectrum_index":6859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW 590735","exact_mass":478.118,"inchikey":"ILUPZUOBHCUBKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.125,"smiles":"Cc1c(C(=O)NCc2ccc(OC(C)(C)C(=O)O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1","spectrum_id":"CCMSLIB00016218696","spectrum_index":6860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isavuconazole","exact_mass":437.113,"inchikey":"DDFOUSQFMYRUQK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.121,"smiles":"CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)ccc(F)c1","spectrum_id":"CCMSLIB00016218697","spectrum_index":6861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ronifibrate","exact_mass":377.104,"inchikey":"AYJVGKWCGIYEAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.112,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016218698","spectrum_index":6862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nerisopam","exact_mass":309.148,"inchikey":"WWQDEXGFYVSTCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.156,"smiles":"COc1c(OC)cc2C(c3ccc(N)cc3)=NN=C(C)Cc2c1","spectrum_id":"CCMSLIB00016218699","spectrum_index":6863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SULFINALOL","exact_mass":377.166,"inchikey":"PAQZZCOZHPGCFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.174,"smiles":"COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1","spectrum_id":"CCMSLIB00016218700","spectrum_index":6864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lopirazepam","exact_mass":321.007,"inchikey":"JEJOFYTVMFVKQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.015,"smiles":"O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O","spectrum_id":"CCMSLIB00016218701","spectrum_index":6865},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lopirazepam","exact_mass":321.007,"inchikey":"JEJOFYTVMFVKQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.997,"smiles":"O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O","spectrum_id":"CCMSLIB00016218702","spectrum_index":6866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flusoxolol","exact_mass":391.216,"inchikey":"CYCXZGUVPDRYLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.224,"smiles":"CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016218703","spectrum_index":6867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolic acid","exact_mass":320.126,"inchikey":"HPNSFSBZBAHARI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.134,"smiles":"COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016218704","spectrum_index":6868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol acetate","exact_mass":442.148,"inchikey":"OXAUOBQMCDIVPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.156,"smiles":"CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016218705","spectrum_index":6869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4365146","exact_mass":409.11,"inchikey":"LKZCTOQTOWSTJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.118,"smiles":"Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016218706","spectrum_index":6870},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4365146","exact_mass":409.11,"inchikey":"LKZCTOQTOWSTJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.099,"smiles":"Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016218707","spectrum_index":6871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARAMETHASONE ACETATE","exact_mass":434.211,"inchikey":"HYRKAAMZBDSJFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.218,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016218708","spectrum_index":6872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropesin","exact_mass":505.13,"inchikey":"UCCJWNPWWPJKGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.138,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016218709","spectrum_index":6873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pinometostat","exact_mass":562.336,"inchikey":"LXFOLMYKSYSZQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.344,"smiles":"CC(C)N(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3c(cc(C(C)(C)C)cc3)[nH]2)C1","spectrum_id":"CCMSLIB00016218710","spectrum_index":6874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04217903","exact_mass":372.145,"inchikey":"PDMUGYOXRHVNMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.153,"smiles":"OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1","spectrum_id":"CCMSLIB00016218711","spectrum_index":6875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amidepin","exact_mass":372.15,"inchikey":"FSQJFCZVACUULT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.158,"smiles":"CCN(CC)CC(=O)NC1c2ccccc2CS(=O)(=O)c2ccccc21","spectrum_id":"CCMSLIB00016218712","spectrum_index":6876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinagolide","exact_mass":395.225,"inchikey":"GDFGTRDCCWFXTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.232,"smiles":"CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(cccc3O)CC21","spectrum_id":"CCMSLIB00016218713","spectrum_index":6877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cycrimine","exact_mass":287.225,"inchikey":"SWRUZBWLEWHWRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.233,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1","spectrum_id":"CCMSLIB00016218714","spectrum_index":6878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flusoxolol","exact_mass":391.216,"inchikey":"CYCXZGUVPDRYLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.224,"smiles":"CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016218715","spectrum_index":6879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulconazole","exact_mass":396.002,"inchikey":"AFNXATANNDIXLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.01,"smiles":"Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016218716","spectrum_index":6880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-839","exact_mass":538.323,"inchikey":"GAQHYZNOMLXSEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.331,"smiles":"CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1","spectrum_id":"CCMSLIB00016218717","spectrum_index":6881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pimetacin","exact_mass":464.096,"inchikey":"GVHKSMYWAFEEBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.104,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)SCc1cnccc1","spectrum_id":"CCMSLIB00016218718","spectrum_index":6882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ronifibrate","exact_mass":377.103,"inchikey":"AYJVGKWCGIYEAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.111,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016218719","spectrum_index":6883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isavuconazole","exact_mass":437.113,"inchikey":"DDFOUSQFMYRUQK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.12,"smiles":"CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)ccc(F)c1","spectrum_id":"CCMSLIB00016218720","spectrum_index":6884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW 590735","exact_mass":478.118,"inchikey":"ILUPZUOBHCUBKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.125,"smiles":"Cc1c(C(=O)NCc2ccc(OC(C)(C)C(=O)O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1","spectrum_id":"CCMSLIB00016218721","spectrum_index":6885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nerisopam","exact_mass":309.148,"inchikey":"WWQDEXGFYVSTCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.156,"smiles":"COc1c(OC)cc2C(c3ccc(N)cc3)=NN=C(C)Cc2c1","spectrum_id":"CCMSLIB00016218722","spectrum_index":6886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SULFINALOL","exact_mass":377.166,"inchikey":"PAQZZCOZHPGCFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.174,"smiles":"COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1","spectrum_id":"CCMSLIB00016218723","spectrum_index":6887},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GGTI-2418","exact_mass":441.239,"inchikey":"COLCNDRDBCLVOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.228,"smiles":"Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1","spectrum_id":"CCMSLIB00016218724","spectrum_index":6888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GGTI-2418","exact_mass":441.239,"inchikey":"COLCNDRDBCLVOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.246,"smiles":"Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1","spectrum_id":"CCMSLIB00016218725","spectrum_index":6889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lopirazepam","exact_mass":321.007,"inchikey":"JEJOFYTVMFVKQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.015,"smiles":"O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O","spectrum_id":"CCMSLIB00016218726","spectrum_index":6890},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lopirazepam","exact_mass":321.007,"inchikey":"JEJOFYTVMFVKQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.997,"smiles":"O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O","spectrum_id":"CCMSLIB00016218727","spectrum_index":6891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolic acid","exact_mass":320.127,"inchikey":"HPNSFSBZBAHARI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.134,"smiles":"COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016218728","spectrum_index":6892},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolic acid","exact_mass":320.126,"inchikey":"HPNSFSBZBAHARI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.116,"smiles":"COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016218729","spectrum_index":6893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol acetate","exact_mass":442.148,"inchikey":"OXAUOBQMCDIVPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.156,"smiles":"CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016218730","spectrum_index":6894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4365146","exact_mass":409.109,"inchikey":"LKZCTOQTOWSTJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.117,"smiles":"Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016218731","spectrum_index":6895},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4365146","exact_mass":409.109,"inchikey":"LKZCTOQTOWSTJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.099,"smiles":"Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016218732","spectrum_index":6896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARAMETHASONE ACETATE","exact_mass":434.211,"inchikey":"HYRKAAMZBDSJFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.218,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016218733","spectrum_index":6897},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6439617","exact_mass":458.251,"inchikey":"BUMOZZPKRUULDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.241,"smiles":"CCCCOC(=O)C(O)CN(CC(C)C)C(=O)NC(Cc1cc2ccccc2cc1)C(=O)O","spectrum_id":"CCMSLIB00016218734","spectrum_index":6898},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6439617","exact_mass":458.251,"inchikey":"BUMOZZPKRUULDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.238,"smiles":"CCCCOC(=O)C(O)CN(CC(C)C)C(=O)NC(Cc1cc2ccccc2cc1)C(=O)O","spectrum_id":"CCMSLIB00016218735","spectrum_index":6899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropesin","exact_mass":505.128,"inchikey":"UCCJWNPWWPJKGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.136,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016218736","spectrum_index":6900},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropesin","exact_mass":505.128,"inchikey":"UCCJWNPWWPJKGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.118,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016218737","spectrum_index":6901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Theodrenaline","exact_mass":375.155,"inchikey":"WMCMJIGLYZDKRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.163,"smiles":"Cn1c(=O)c2c(ncn2CCNCC(O)c2cc(O)c(O)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016218738","spectrum_index":6902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pirenzepine","exact_mass":351.17,"inchikey":"RMHMFHUVIITRHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.178,"smiles":"CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016218739","spectrum_index":6903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aplindore","exact_mass":310.132,"inchikey":"DYJIKHYBKVODAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.139,"smiles":"O=C1Cc2c(ccc3c2OC(CNCc2ccccc2)CO3)N1","spectrum_id":"CCMSLIB00016218740","spectrum_index":6904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIIB028","exact_mass":465.097,"inchikey":"BMZGPNGECPQAGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.105,"smiles":"COc1c(C)c(Cn2cc(C#CCCOP(=O)(O)O)c3c2nc(N)nc3Cl)ncc1C","spectrum_id":"CCMSLIB00016218741","spectrum_index":6905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1480","exact_mass":348.101,"inchikey":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.109,"smiles":"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1","spectrum_id":"CCMSLIB00016218742","spectrum_index":6906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxypertine","exact_mass":379.226,"inchikey":"XCWPUUGSGHNIDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.234,"smiles":"COc1c(OC)cc2c(CCN3CCN(c4ccccc4)CC3)c(C)[nH]c2c1","spectrum_id":"CCMSLIB00016218743","spectrum_index":6907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ar-H047108 free base","exact_mass":336.195,"inchikey":"IDSZXCFCCNVXER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.203,"smiles":"CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12","spectrum_id":"CCMSLIB00016218744","spectrum_index":6908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diltiazem","exact_mass":414.161,"inchikey":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.169,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016218745","spectrum_index":6909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolterodine","exact_mass":325.24,"inchikey":"OOGJQPCLVADCPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.248,"smiles":"Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1","spectrum_id":"CCMSLIB00016218746","spectrum_index":6910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ronacaleret","exact_mass":447.222,"inchikey":"FQJISUPNMFRIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.23,"smiles":"CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(F)c(F)cc(CCC(=O)O)c1","spectrum_id":"CCMSLIB00016218747","spectrum_index":6911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR 139317","exact_mass":604.337,"inchikey":"LIOKMIQQPDDTNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.345,"smiles":"CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)O","spectrum_id":"CCMSLIB00016218748","spectrum_index":6912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TMC647055","exact_mass":606.252,"inchikey":"UOBYJVFBFSLCTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.259,"smiles":"COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14","spectrum_id":"CCMSLIB00016218749","spectrum_index":6913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isatoribine","exact_mass":316.048,"inchikey":"TZYVRXZQAWPIAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.056,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2","spectrum_id":"CCMSLIB00016218751","spectrum_index":6914},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9749339","exact_mass":317.141,"inchikey":"DBEGNXOXYRIVLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.131,"smiles":"CCOC(=O)CCc1nsnc1OCC(O)CNC(C)C","spectrum_id":"CCMSLIB00016218752","spectrum_index":6915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9749339","exact_mass":317.141,"inchikey":"DBEGNXOXYRIVLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.149,"smiles":"CCOC(=O)CCc1nsnc1OCC(O)CNC(C)C","spectrum_id":"CCMSLIB00016218753","spectrum_index":6916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolafentrine","exact_mass":505.204,"inchikey":"FVZJIAUYFDQQKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.212,"smiles":"COc1c(OC)cc2c(c1)C(c1ccc(NS(=O)(=O)c3ccc(C)cc3)cc1)=NC1CCN(C)CC21","spectrum_id":"CCMSLIB00016218754","spectrum_index":6917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mocetinostat","exact_mass":396.169,"inchikey":"HRNLUBSXIHFDHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.177,"smiles":"Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1","spectrum_id":"CCMSLIB00016218755","spectrum_index":6918},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mocetinostat","exact_mass":396.169,"inchikey":"HRNLUBSXIHFDHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.159,"smiles":"Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1","spectrum_id":"CCMSLIB00016218756","spectrum_index":6919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Encainide","exact_mass":352.215,"inchikey":"PJWPNDMDCLXCOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.223,"smiles":"COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1","spectrum_id":"CCMSLIB00016218757","spectrum_index":6920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(4E)-SUN9221","exact_mass":454.238,"inchikey":"NJODDWBWSIFQMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.246,"smiles":"CN1CCC(=NO)c2c(C1=O)n(CCCCN1CCC(C(=O)c3ccc(F)cc3)CC1)cc2","spectrum_id":"CCMSLIB00016218758","spectrum_index":6921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MCHr1 antagonist 2","exact_mass":424.144,"inchikey":"HHCYCBKPWYJVEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.152,"smiles":"O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1","spectrum_id":"CCMSLIB00016218759","spectrum_index":6922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sonedenoson","exact_mass":421.115,"inchikey":"WUCQGGOGHZRELS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.123,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016218760","spectrum_index":6923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cortisone","exact_mass":360.194,"inchikey":"MFYSYFVPBJMHGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.202,"smiles":"CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016218761","spectrum_index":6924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiothixene","exact_mass":443.17,"inchikey":"GFBKORZTTCHDGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.178,"smiles":"CN1CCN(CCC=C2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1","spectrum_id":"CCMSLIB00016218762","spectrum_index":6925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6442925","exact_mass":447.134,"inchikey":"PWHYZONBXFMWNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.142,"smiles":"O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nocn3)ccc(F)c12","spectrum_id":"CCMSLIB00016218763","spectrum_index":6926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Samixogrel","exact_mass":484.121,"inchikey":"LGHLGTHRJNIRCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.129,"smiles":"O=C(O)CCCC=C(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cnccc1","spectrum_id":"CCMSLIB00016218764","spectrum_index":6927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arterolane","exact_mass":392.268,"inchikey":"VXYZBLXGCYNIHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.275,"smiles":"CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3","spectrum_id":"CCMSLIB00016218765","spectrum_index":6928},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12669957","exact_mass":392.267,"inchikey":"RYTDBXGTUHZAOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.257,"smiles":"CCCCCCCOC1C(CCNCc2ccccn2)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016218766","spectrum_index":6929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12669957","exact_mass":392.267,"inchikey":"RYTDBXGTUHZAOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.275,"smiles":"CCCCCCCOC1C(CCNCc2ccccn2)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016218767","spectrum_index":6930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isoxicam","exact_mass":335.058,"inchikey":"YYUAYBYLJSNDCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.065,"smiles":"Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1","spectrum_id":"CCMSLIB00016218769","spectrum_index":6931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1981","exact_mass":388.065,"inchikey":"JWYIGNODXSRKGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.073,"smiles":"CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016218771","spectrum_index":6932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160704","exact_mass":344.093,"inchikey":"JVCSQMQRKBBECK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.101,"smiles":"CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016218772","spectrum_index":6933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RAF265","exact_mass":518.129,"inchikey":"YABJJWZLRMPFSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.137,"smiles":"Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2","spectrum_id":"CCMSLIB00016218773","spectrum_index":6934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"160588-45-4","exact_mass":412.139,"inchikey":"MUJBUUDUXGDXLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.146,"smiles":"O=C1c2ccccc2C(Cc2cc(F)ncc2)(Cc2cc(F)ncc2)c2ccccc12","spectrum_id":"CCMSLIB00016218774","spectrum_index":6935},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranazepide","exact_mass":438.149,"inchikey":"WKJDXKWFGJWGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.139,"smiles":"O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016218775","spectrum_index":6936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranazepide","exact_mass":438.149,"inchikey":"WKJDXKWFGJWGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.157,"smiles":"O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016218776","spectrum_index":6937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlormadinone acetate","exact_mass":404.176,"inchikey":"QMBJSIBWORFWQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.184,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016218777","spectrum_index":6938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eth 615","exact_mass":492.185,"inchikey":"KRCUWCAUDKTMPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.193,"smiles":"O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3nc4ccccc4cc3)cc2)cc1","spectrum_id":"CCMSLIB00016218778","spectrum_index":6939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Theodrenaline","exact_mass":375.154,"inchikey":"WMCMJIGLYZDKRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.162,"smiles":"Cn1c(=O)c2c(ncn2CCNCC(O)c2cc(O)c(O)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016218779","spectrum_index":6940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pirenzepine","exact_mass":351.17,"inchikey":"RMHMFHUVIITRHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.178,"smiles":"CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016218780","spectrum_index":6941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aplindore","exact_mass":310.132,"inchikey":"DYJIKHYBKVODAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.14,"smiles":"O=C1Cc2c(ccc3c2OC(CNCc2ccccc2)CO3)N1","spectrum_id":"CCMSLIB00016218781","spectrum_index":6942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIIB028","exact_mass":465.097,"inchikey":"BMZGPNGECPQAGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.105,"smiles":"COc1c(C)c(Cn2cc(C#CCCOP(=O)(O)O)c3c2nc(N)nc3Cl)ncc1C","spectrum_id":"CCMSLIB00016218782","spectrum_index":6943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1480","exact_mass":348.102,"inchikey":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.11,"smiles":"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1","spectrum_id":"CCMSLIB00016218783","spectrum_index":6944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxypertine","exact_mass":379.227,"inchikey":"XCWPUUGSGHNIDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.234,"smiles":"COc1c(OC)cc2c(CCN3CCN(c4ccccc4)CC3)c(C)[nH]c2c1","spectrum_id":"CCMSLIB00016218784","spectrum_index":6945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ar-H047108 free base","exact_mass":336.196,"inchikey":"IDSZXCFCCNVXER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.203,"smiles":"CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12","spectrum_id":"CCMSLIB00016218785","spectrum_index":6946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diltiazem","exact_mass":414.162,"inchikey":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.17,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016218786","spectrum_index":6947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolterodine","exact_mass":325.241,"inchikey":"OOGJQPCLVADCPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.249,"smiles":"Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1","spectrum_id":"CCMSLIB00016218787","spectrum_index":6948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ronacaleret","exact_mass":447.223,"inchikey":"FQJISUPNMFRIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.231,"smiles":"CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(F)c(F)cc(CCC(=O)O)c1","spectrum_id":"CCMSLIB00016218788","spectrum_index":6949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR 139317","exact_mass":604.338,"inchikey":"LIOKMIQQPDDTNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.346,"smiles":"CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)O","spectrum_id":"CCMSLIB00016218789","spectrum_index":6950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12669957","exact_mass":392.268,"inchikey":"RYTDBXGTUHZAOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.276,"smiles":"CCCCCCCOC1C(CCNCc2ccccn2)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016218790","spectrum_index":6951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TMC647055","exact_mass":606.252,"inchikey":"UOBYJVFBFSLCTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.26,"smiles":"COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14","spectrum_id":"CCMSLIB00016218791","spectrum_index":6952},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isatoribine","exact_mass":316.048,"inchikey":"TZYVRXZQAWPIAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.038,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2","spectrum_id":"CCMSLIB00016218792","spectrum_index":6953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isatoribine","exact_mass":316.048,"inchikey":"TZYVRXZQAWPIAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.056,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2","spectrum_id":"CCMSLIB00016218793","spectrum_index":6954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9749339","exact_mass":317.141,"inchikey":"DBEGNXOXYRIVLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.149,"smiles":"CCOC(=O)CCc1nsnc1OCC(O)CNC(C)C","spectrum_id":"CCMSLIB00016218794","spectrum_index":6955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Encainide","exact_mass":352.215,"inchikey":"PJWPNDMDCLXCOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.223,"smiles":"COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1","spectrum_id":"CCMSLIB00016218795","spectrum_index":6956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mocetinostat","exact_mass":396.17,"inchikey":"HRNLUBSXIHFDHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.178,"smiles":"Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1","spectrum_id":"CCMSLIB00016218796","spectrum_index":6957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(4E)-SUN9221","exact_mass":454.238,"inchikey":"NJODDWBWSIFQMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.246,"smiles":"CN1CCC(=NO)c2c(C1=O)n(CCCCN1CCC(C(=O)c3ccc(F)cc3)CC1)cc2","spectrum_id":"CCMSLIB00016218798","spectrum_index":6958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MCHr1 antagonist 2","exact_mass":424.144,"inchikey":"HHCYCBKPWYJVEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.152,"smiles":"O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1","spectrum_id":"CCMSLIB00016218799","spectrum_index":6959},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sonedenoson","exact_mass":421.114,"inchikey":"WUCQGGOGHZRELS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.104,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016218800","spectrum_index":6960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sonedenoson","exact_mass":421.116,"inchikey":"WUCQGGOGHZRELS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.123,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016218801","spectrum_index":6961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cortisone","exact_mass":360.194,"inchikey":"MFYSYFVPBJMHGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.201,"smiles":"CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016218802","spectrum_index":6962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiothixene","exact_mass":443.171,"inchikey":"GFBKORZTTCHDGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.178,"smiles":"CN1CCN(CCC=C2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1","spectrum_id":"CCMSLIB00016218803","spectrum_index":6963},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6442925","exact_mass":447.134,"inchikey":"PWHYZONBXFMWNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.124,"smiles":"O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nocn3)ccc(F)c12","spectrum_id":"CCMSLIB00016218804","spectrum_index":6964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6442925","exact_mass":447.134,"inchikey":"PWHYZONBXFMWNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.142,"smiles":"O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nocn3)ccc(F)c12","spectrum_id":"CCMSLIB00016218805","spectrum_index":6965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arterolane","exact_mass":392.268,"inchikey":"VXYZBLXGCYNIHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.275,"smiles":"CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3","spectrum_id":"CCMSLIB00016218806","spectrum_index":6966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isoxicam","exact_mass":335.058,"inchikey":"YYUAYBYLJSNDCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.066,"smiles":"Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1","spectrum_id":"CCMSLIB00016218808","spectrum_index":6967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1981","exact_mass":388.065,"inchikey":"JWYIGNODXSRKGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.073,"smiles":"CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016218809","spectrum_index":6968},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1981","exact_mass":388.065,"inchikey":"JWYIGNODXSRKGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.055,"smiles":"CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016218810","spectrum_index":6969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160704","exact_mass":344.093,"inchikey":"JVCSQMQRKBBECK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.101,"smiles":"CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016218811","spectrum_index":6970},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160704","exact_mass":344.093,"inchikey":"JVCSQMQRKBBECK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.082,"smiles":"CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016218812","spectrum_index":6971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RAF265","exact_mass":518.129,"inchikey":"YABJJWZLRMPFSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.137,"smiles":"Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2","spectrum_id":"CCMSLIB00016218813","spectrum_index":6972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"160588-45-4","exact_mass":412.139,"inchikey":"MUJBUUDUXGDXLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.147,"smiles":"O=C1c2ccccc2C(Cc2cc(F)ncc2)(Cc2cc(F)ncc2)c2ccccc12","spectrum_id":"CCMSLIB00016218814","spectrum_index":6973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranazepide","exact_mass":438.15,"inchikey":"WKJDXKWFGJWGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.157,"smiles":"O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016218815","spectrum_index":6974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlormadinone acetate","exact_mass":404.176,"inchikey":"QMBJSIBWORFWQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.184,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016218817","spectrum_index":6975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eth 615","exact_mass":492.185,"inchikey":"KRCUWCAUDKTMPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.193,"smiles":"O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3nc4ccccc4cc3)cc2)cc1","spectrum_id":"CCMSLIB00016218818","spectrum_index":6976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"127481-29-2","exact_mass":457.171,"inchikey":"JOIXGLLMSDPZDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.179,"smiles":"O=C(O)CSC(CCCc1ccccc1)c1ccc(OCc2nc3ccccc3cc2)cc1","spectrum_id":"CCMSLIB00016218819","spectrum_index":6977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Theodrenaline","exact_mass":375.154,"inchikey":"WMCMJIGLYZDKRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.162,"smiles":"Cn1c(=O)c2c(ncn2CCNCC(O)c2cc(O)c(O)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016218820","spectrum_index":6978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aplindore","exact_mass":310.132,"inchikey":"DYJIKHYBKVODAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.14,"smiles":"O=C1Cc2c(ccc3c2OC(CNCc2ccccc2)CO3)N1","spectrum_id":"CCMSLIB00016218821","spectrum_index":6979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIIB028","exact_mass":465.097,"inchikey":"BMZGPNGECPQAGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.105,"smiles":"COc1c(C)c(Cn2cc(C#CCCOP(=O)(O)O)c3c2nc(N)nc3Cl)ncc1C","spectrum_id":"CCMSLIB00016218822","spectrum_index":6980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1480","exact_mass":348.102,"inchikey":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.11,"smiles":"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1","spectrum_id":"CCMSLIB00016218823","spectrum_index":6981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxypertine","exact_mass":379.226,"inchikey":"XCWPUUGSGHNIDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.234,"smiles":"COc1c(OC)cc2c(CCN3CCN(c4ccccc4)CC3)c(C)[nH]c2c1","spectrum_id":"CCMSLIB00016218824","spectrum_index":6982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ar-H047108 free base","exact_mass":336.195,"inchikey":"IDSZXCFCCNVXER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.203,"smiles":"CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12","spectrum_id":"CCMSLIB00016218825","spectrum_index":6983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diltiazem","exact_mass":414.162,"inchikey":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.17,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016218826","spectrum_index":6984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolterodine","exact_mass":325.241,"inchikey":"OOGJQPCLVADCPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.249,"smiles":"Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1","spectrum_id":"CCMSLIB00016218827","spectrum_index":6985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR 139317","exact_mass":604.341,"inchikey":"LIOKMIQQPDDTNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.349,"smiles":"CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)O","spectrum_id":"CCMSLIB00016218828","spectrum_index":6986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12669957","exact_mass":392.268,"inchikey":"RYTDBXGTUHZAOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.276,"smiles":"CCCCCCCOC1C(CCNCc2ccccn2)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016218829","spectrum_index":6987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TMC647055","exact_mass":606.255,"inchikey":"UOBYJVFBFSLCTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.263,"smiles":"COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14","spectrum_id":"CCMSLIB00016218831","spectrum_index":6988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isatoribine","exact_mass":316.048,"inchikey":"TZYVRXZQAWPIAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.056,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2","spectrum_id":"CCMSLIB00016218832","spectrum_index":6989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pirenzepine","exact_mass":351.17,"inchikey":"RMHMFHUVIITRHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.177,"smiles":"CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016218833","spectrum_index":6990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9749339","exact_mass":317.141,"inchikey":"DBEGNXOXYRIVLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.149,"smiles":"CCOC(=O)CCc1nsnc1OCC(O)CNC(C)C","spectrum_id":"CCMSLIB00016218834","spectrum_index":6991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Encainide","exact_mass":352.215,"inchikey":"PJWPNDMDCLXCOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.223,"smiles":"COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1","spectrum_id":"CCMSLIB00016218835","spectrum_index":6992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(4E)-SUN9221","exact_mass":454.239,"inchikey":"NJODDWBWSIFQMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.246,"smiles":"CN1CCC(=NO)c2c(C1=O)n(CCCCN1CCC(C(=O)c3ccc(F)cc3)CC1)cc2","spectrum_id":"CCMSLIB00016218836","spectrum_index":6993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mocetinostat","exact_mass":396.17,"inchikey":"HRNLUBSXIHFDHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.178,"smiles":"Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1","spectrum_id":"CCMSLIB00016218837","spectrum_index":6994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MCHr1 antagonist 2","exact_mass":424.144,"inchikey":"HHCYCBKPWYJVEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.152,"smiles":"O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1","spectrum_id":"CCMSLIB00016218838","spectrum_index":6995},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sonedenoson","exact_mass":421.116,"inchikey":"WUCQGGOGHZRELS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.105,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016218839","spectrum_index":6996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sonedenoson","exact_mass":421.115,"inchikey":"WUCQGGOGHZRELS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.123,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016218840","spectrum_index":6997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cortisone","exact_mass":360.193,"inchikey":"MFYSYFVPBJMHGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.201,"smiles":"CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016218841","spectrum_index":6998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiothixene","exact_mass":443.171,"inchikey":"GFBKORZTTCHDGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.178,"smiles":"CN1CCN(CCC=C2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1","spectrum_id":"CCMSLIB00016218842","spectrum_index":6999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6442925","exact_mass":447.135,"inchikey":"PWHYZONBXFMWNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.142,"smiles":"O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nocn3)ccc(F)c12","spectrum_id":"CCMSLIB00016218843","spectrum_index":7000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ronacaleret","exact_mass":447.223,"inchikey":"FQJISUPNMFRIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.231,"smiles":"CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(F)c(F)cc(CCC(=O)O)c1","spectrum_id":"CCMSLIB00016218844","spectrum_index":7001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arterolane","exact_mass":392.268,"inchikey":"VXYZBLXGCYNIHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.276,"smiles":"CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3","spectrum_id":"CCMSLIB00016218845","spectrum_index":7002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isoxicam","exact_mass":335.058,"inchikey":"YYUAYBYLJSNDCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.065,"smiles":"Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1","spectrum_id":"CCMSLIB00016218846","spectrum_index":7003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1981","exact_mass":388.065,"inchikey":"JWYIGNODXSRKGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.072,"smiles":"CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016218848","spectrum_index":7004},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1981","exact_mass":388.065,"inchikey":"JWYIGNODXSRKGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.054,"smiles":"CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016218849","spectrum_index":7005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160704","exact_mass":344.093,"inchikey":"JVCSQMQRKBBECK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.101,"smiles":"CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016218850","spectrum_index":7006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"160588-45-4","exact_mass":412.139,"inchikey":"MUJBUUDUXGDXLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.147,"smiles":"O=C1c2ccccc2C(Cc2cc(F)ncc2)(Cc2cc(F)ncc2)c2ccccc12","spectrum_id":"CCMSLIB00016218851","spectrum_index":7007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranazepide","exact_mass":438.15,"inchikey":"WKJDXKWFGJWGAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.158,"smiles":"O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016218852","spectrum_index":7008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlormadinone acetate","exact_mass":404.175,"inchikey":"QMBJSIBWORFWQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.183,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016218853","spectrum_index":7009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eth 615","exact_mass":492.186,"inchikey":"KRCUWCAUDKTMPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.194,"smiles":"O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3nc4ccccc4cc3)cc2)cc1","spectrum_id":"CCMSLIB00016218854","spectrum_index":7010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"127481-29-2","exact_mass":457.172,"inchikey":"JOIXGLLMSDPZDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.18,"smiles":"O=C(O)CSC(CCCc1ccccc1)c1ccc(OCc2nc3ccccc3cc2)cc1","spectrum_id":"CCMSLIB00016218855","spectrum_index":7011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160663","exact_mass":303.068,"inchikey":"CQWHFZAOFQFIRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.076,"smiles":"COc1cc2c(cc1)[nH]cc(C(=O)NC1=NCCS1)c2=O","spectrum_id":"CCMSLIB00016218856","spectrum_index":7012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLN-4760","exact_mass":427.107,"inchikey":"NTCCRGGIJNDEAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.115,"smiles":"CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016218857","spectrum_index":7013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amprotropine","exact_mass":307.215,"inchikey":"ORXLOAFNULMXBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.222,"smiles":"CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1","spectrum_id":"CCMSLIB00016218858","spectrum_index":7014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enpiprazole","exact_mass":304.145,"inchikey":"WBFVWQJVMMIQFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.153,"smiles":"Cn1cc(CCN2CCN(c3ccccc3Cl)CC2)cn1","spectrum_id":"CCMSLIB00016218859","spectrum_index":7015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-142721","exact_mass":306.034,"inchikey":"ATCRIOJPQXDFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.042,"smiles":"CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1","spectrum_id":"CCMSLIB00016218860","spectrum_index":7016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162905","exact_mass":533.337,"inchikey":"CJXDDWGWTFANQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.345,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(C#N)cc1","spectrum_id":"CCMSLIB00016218861","spectrum_index":7017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"enazadrem","exact_mass":299.2,"inchikey":"NRGYTONERIQIBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.208,"smiles":"Cc1c(O)c(C)nc(NCCCCCCc2ccccc2)n1","spectrum_id":"CCMSLIB00016218862","spectrum_index":7018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRENYLAMINE","exact_mass":329.214,"inchikey":"IFFPICMESYHZPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.222,"smiles":"CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016218863","spectrum_index":7019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-1436032","exact_mass":489.224,"inchikey":"RNMAUIMMNAHKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.232,"smiles":"CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1","spectrum_id":"CCMSLIB00016218864","spectrum_index":7020},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIARAMIDE","exact_mass":355.076,"inchikey":"HTJXMOGUGMSZOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.065,"smiles":"O=C(Cn1c(=O)sc2c1cc(Cl)cc2)N1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016218865","spectrum_index":7021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIARAMIDE","exact_mass":355.076,"inchikey":"HTJXMOGUGMSZOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.083,"smiles":"O=C(Cn1c(=O)sc2c1cc(Cl)cc2)N1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016218866","spectrum_index":7022},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1228237-47-5","exact_mass":630.142,"inchikey":"GBXJAPBXPROFPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":653.132,"smiles":"Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1","spectrum_id":"CCMSLIB00016218867","spectrum_index":7023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1228237-47-5","exact_mass":630.142,"inchikey":"GBXJAPBXPROFPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":631.15,"smiles":"Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1","spectrum_id":"CCMSLIB00016218868","spectrum_index":7024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"relenopride","exact_mass":492.194,"inchikey":"KGMMSPVVHZGPHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.202,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(OC(N)=O)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016218869","spectrum_index":7025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENADOLINE","exact_mass":396.241,"inchikey":"JMBYBVLCYODBJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.249,"smiles":"CN(C(=O)Cc1c2ccoc2ccc1)C1CCC2(CCCO2)CC1N1CCCC1","spectrum_id":"CCMSLIB00016218870","spectrum_index":7026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fimx","exact_mass":343.09,"inchikey":"UTPGRZGMQVAYAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.098,"smiles":"CNc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1","spectrum_id":"CCMSLIB00016218871","spectrum_index":7027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gastrofensin AN 5 free base","exact_mass":344.129,"inchikey":"FPTRJSPPLNSVIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.137,"smiles":"CCOC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016218873","spectrum_index":7028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENDROFLUMETHIAZIDE","exact_mass":421.038,"inchikey":"HDWIHXWEUNVBIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.045,"smiles":"NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O","spectrum_id":"CCMSLIB00016218874","spectrum_index":7029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"budesonide","exact_mass":430.236,"inchikey":"VOVIALXJUBGFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.243,"smiles":"CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218875","spectrum_index":7030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliquidone","exact_mass":527.209,"inchikey":"LLJFMFZYVVLQKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.217,"smiles":"COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O","spectrum_id":"CCMSLIB00016218876","spectrum_index":7031},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliquidone","exact_mass":527.21,"inchikey":"LLJFMFZYVVLQKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.199,"smiles":"COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O","spectrum_id":"CCMSLIB00016218877","spectrum_index":7032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5596","exact_mass":540.09,"inchikey":"IDUFEEHNNASCMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.098,"smiles":"Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1","spectrum_id":"CCMSLIB00016218878","spectrum_index":7033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Veledimex","exact_mass":438.289,"inchikey":"LZWZPGLVHLSWQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.296,"smiles":"CCCC(N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C","spectrum_id":"CCMSLIB00016218879","spectrum_index":7034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160663","exact_mass":303.068,"inchikey":"CQWHFZAOFQFIRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.076,"smiles":"COc1cc2c(cc1)[nH]cc(C(=O)NC1=NCCS1)c2=O","spectrum_id":"CCMSLIB00016218880","spectrum_index":7035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLN-4760","exact_mass":427.107,"inchikey":"NTCCRGGIJNDEAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.114,"smiles":"CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016218881","spectrum_index":7036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIARAMIDE","exact_mass":355.076,"inchikey":"HTJXMOGUGMSZOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.084,"smiles":"O=C(Cn1c(=O)sc2c1cc(Cl)cc2)N1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016218882","spectrum_index":7037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enpiprazole","exact_mass":304.146,"inchikey":"WBFVWQJVMMIQFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.154,"smiles":"Cn1cc(CCN2CCN(c3ccccc3Cl)CC2)cn1","spectrum_id":"CCMSLIB00016218883","spectrum_index":7038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-142721","exact_mass":306.035,"inchikey":"ATCRIOJPQXDFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.042,"smiles":"CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1","spectrum_id":"CCMSLIB00016218884","spectrum_index":7039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gastrofensin AN 5 free base","exact_mass":344.129,"inchikey":"FPTRJSPPLNSVIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.137,"smiles":"CCOC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016218885","spectrum_index":7040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"enazadrem","exact_mass":299.2,"inchikey":"NRGYTONERIQIBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.208,"smiles":"Cc1c(O)c(C)nc(NCCCCCCc2ccccc2)n1","spectrum_id":"CCMSLIB00016218886","spectrum_index":7041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRENYLAMINE","exact_mass":329.215,"inchikey":"IFFPICMESYHZPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.223,"smiles":"CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016218887","spectrum_index":7042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-1436032","exact_mass":489.223,"inchikey":"RNMAUIMMNAHKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.231,"smiles":"CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1","spectrum_id":"CCMSLIB00016218888","spectrum_index":7043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5596","exact_mass":540.089,"inchikey":"IDUFEEHNNASCMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.097,"smiles":"Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1","spectrum_id":"CCMSLIB00016218889","spectrum_index":7044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amprotropine","exact_mass":307.215,"inchikey":"ORXLOAFNULMXBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.223,"smiles":"CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1","spectrum_id":"CCMSLIB00016218890","spectrum_index":7045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1228237-47-5","exact_mass":630.14,"inchikey":"GBXJAPBXPROFPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":631.148,"smiles":"Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1","spectrum_id":"CCMSLIB00016218891","spectrum_index":7046},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1228237-47-5","exact_mass":630.14,"inchikey":"GBXJAPBXPROFPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":653.13,"smiles":"Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1","spectrum_id":"CCMSLIB00016218892","spectrum_index":7047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENADOLINE","exact_mass":396.241,"inchikey":"JMBYBVLCYODBJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.249,"smiles":"CN(C(=O)Cc1c2ccoc2ccc1)C1CCC2(CCCO2)CC1N1CCCC1","spectrum_id":"CCMSLIB00016218893","spectrum_index":7048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fimx","exact_mass":343.09,"inchikey":"UTPGRZGMQVAYAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.098,"smiles":"CNc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1","spectrum_id":"CCMSLIB00016218894","spectrum_index":7049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENDROFLUMETHIAZIDE","exact_mass":421.038,"inchikey":"HDWIHXWEUNVBIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.045,"smiles":"NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O","spectrum_id":"CCMSLIB00016218896","spectrum_index":7050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"budesonide","exact_mass":430.235,"inchikey":"VOVIALXJUBGFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.243,"smiles":"CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218897","spectrum_index":7051},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliquidone","exact_mass":527.209,"inchikey":"LLJFMFZYVVLQKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.199,"smiles":"COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O","spectrum_id":"CCMSLIB00016218898","spectrum_index":7052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliquidone","exact_mass":527.209,"inchikey":"LLJFMFZYVVLQKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.217,"smiles":"COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O","spectrum_id":"CCMSLIB00016218899","spectrum_index":7053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Veledimex","exact_mass":438.288,"inchikey":"LZWZPGLVHLSWQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.296,"smiles":"CCCC(N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C","spectrum_id":"CCMSLIB00016218900","spectrum_index":7054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160663","exact_mass":303.068,"inchikey":"CQWHFZAOFQFIRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.076,"smiles":"COc1cc2c(cc1)[nH]cc(C(=O)NC1=NCCS1)c2=O","spectrum_id":"CCMSLIB00016218901","spectrum_index":7055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLN-4760","exact_mass":427.107,"inchikey":"NTCCRGGIJNDEAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.115,"smiles":"CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016218902","spectrum_index":7056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIARAMIDE","exact_mass":355.076,"inchikey":"HTJXMOGUGMSZOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.084,"smiles":"O=C(Cn1c(=O)sc2c1cc(Cl)cc2)N1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016218903","spectrum_index":7057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enpiprazole","exact_mass":304.146,"inchikey":"WBFVWQJVMMIQFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.154,"smiles":"Cn1cc(CCN2CCN(c3ccccc3Cl)CC2)cn1","spectrum_id":"CCMSLIB00016218904","spectrum_index":7058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-142721","exact_mass":306.034,"inchikey":"ATCRIOJPQXDFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.042,"smiles":"CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1","spectrum_id":"CCMSLIB00016218905","spectrum_index":7059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gastrofensin AN 5 free base","exact_mass":344.129,"inchikey":"FPTRJSPPLNSVIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.137,"smiles":"CCOC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016218906","spectrum_index":7060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"enazadrem","exact_mass":299.2,"inchikey":"NRGYTONERIQIBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.207,"smiles":"Cc1c(O)c(C)nc(NCCCCCCc2ccccc2)n1","spectrum_id":"CCMSLIB00016218907","spectrum_index":7061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRENYLAMINE","exact_mass":329.215,"inchikey":"IFFPICMESYHZPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.223,"smiles":"CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016218908","spectrum_index":7062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-1436032","exact_mass":489.223,"inchikey":"RNMAUIMMNAHKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.23,"smiles":"CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1","spectrum_id":"CCMSLIB00016218909","spectrum_index":7063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5596","exact_mass":540.088,"inchikey":"IDUFEEHNNASCMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.096,"smiles":"Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1","spectrum_id":"CCMSLIB00016218910","spectrum_index":7064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amprotropine","exact_mass":307.215,"inchikey":"ORXLOAFNULMXBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.222,"smiles":"CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1","spectrum_id":"CCMSLIB00016218911","spectrum_index":7065},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1228237-47-5","exact_mass":630.14,"inchikey":"GBXJAPBXPROFPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":653.129,"smiles":"Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1","spectrum_id":"CCMSLIB00016218912","spectrum_index":7066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1228237-47-5","exact_mass":630.14,"inchikey":"GBXJAPBXPROFPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":631.147,"smiles":"Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1","spectrum_id":"CCMSLIB00016218913","spectrum_index":7067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENADOLINE","exact_mass":396.242,"inchikey":"JMBYBVLCYODBJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.25,"smiles":"CN(C(=O)Cc1c2ccoc2ccc1)C1CCC2(CCCO2)CC1N1CCCC1","spectrum_id":"CCMSLIB00016218914","spectrum_index":7068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fimx","exact_mass":343.09,"inchikey":"UTPGRZGMQVAYAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.098,"smiles":"CNc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1","spectrum_id":"CCMSLIB00016218915","spectrum_index":7069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENDROFLUMETHIAZIDE","exact_mass":421.038,"inchikey":"HDWIHXWEUNVBIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.046,"smiles":"NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O","spectrum_id":"CCMSLIB00016218916","spectrum_index":7070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"budesonide","exact_mass":430.236,"inchikey":"VOVIALXJUBGFJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.243,"smiles":"CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016218917","spectrum_index":7071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliquidone","exact_mass":527.208,"inchikey":"LLJFMFZYVVLQKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.216,"smiles":"COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O","spectrum_id":"CCMSLIB00016218918","spectrum_index":7072},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliquidone","exact_mass":527.208,"inchikey":"LLJFMFZYVVLQKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.198,"smiles":"COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O","spectrum_id":"CCMSLIB00016218919","spectrum_index":7073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Veledimex","exact_mass":438.288,"inchikey":"LZWZPGLVHLSWQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.296,"smiles":"CCCC(N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C","spectrum_id":"CCMSLIB00016218920","spectrum_index":7074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8365433","exact_mass":544.351,"inchikey":"NFASVSOLOYQBEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.359,"smiles":"COc1c(OC)c(OC)cc(CCCCN2CCCN(CCCCc3cc(OC)c(OC)c(OC)c3)CC2)c1","spectrum_id":"CCMSLIB00016218921","spectrum_index":7075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ambucaine","exact_mass":308.21,"inchikey":"ZLMQPGUWYWFPEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.218,"smiles":"CCCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1","spectrum_id":"CCMSLIB00016218922","spectrum_index":7076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZOLAMINE","exact_mass":291.14,"inchikey":"KYBJXENQEZJILU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.148,"smiles":"COc1ccc(CN(CCN(C)C)c2nccs2)cc1","spectrum_id":"CCMSLIB00016218923","spectrum_index":7077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hycanthone","exact_mass":356.156,"inchikey":"MFZWMTSUNYWVBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.164,"smiles":"CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1","spectrum_id":"CCMSLIB00016218924","spectrum_index":7078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"promazine","exact_mass":284.135,"inchikey":"ZGUGWUXLJSTTMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.142,"smiles":"CN(C)CCCN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016218925","spectrum_index":7079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vapendavir","exact_mass":382.201,"inchikey":"DKSVBVKHUICELN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.208,"smiles":"CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2","spectrum_id":"CCMSLIB00016218926","spectrum_index":7080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEB3ETQ3ZE","exact_mass":431.221,"inchikey":"KICURYBWZNZMHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.229,"smiles":"C=CCc1c(OCc2ccccn2)ccc2c1CN1C(=O)CN(C3CCCC3)C(=O)C1C2","spectrum_id":"CCMSLIB00016218927","spectrum_index":7081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thioflosulide","exact_mass":369.031,"inchikey":"HDUWKQUHMUSICC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.039,"smiles":"CS(=O)(=O)Nc1c(Sc2c(F)cc(F)cc2)cc2C(=O)CCc2c1","spectrum_id":"CCMSLIB00016218928","spectrum_index":7082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UC 82","exact_mass":351.052,"inchikey":"ORTIQSICVORWBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.06,"smiles":"CC(C)=CCOc1c(Cl)ccc(N=C(S)c2c(C)scc2)c1","spectrum_id":"CCMSLIB00016218929","spectrum_index":7083},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":347.116,"inchikey":"GRUWQKXNUUYPKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.105,"smiles":"CC(C)OP(=O)(O)COC(CF)Cn1cnc2c(N)ncnc21","spectrum_id":"CCMSLIB00016218930","spectrum_index":7084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":347.116,"inchikey":"GRUWQKXNUUYPKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.123,"smiles":"CC(C)OP(=O)(O)COC(CF)Cn1cnc2c(N)ncnc21","spectrum_id":"CCMSLIB00016218931","spectrum_index":7085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GOSOGLIPTIN","exact_mass":366.198,"inchikey":"QWEWGXUTRTXFRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.205,"smiles":"O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1","spectrum_id":"CCMSLIB00016218932","spectrum_index":7086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nifekalant","exact_mass":405.202,"inchikey":"OEBPANQZQGQPHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.21,"smiles":"Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O","spectrum_id":"CCMSLIB00016218934","spectrum_index":7087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1227163-84-9","exact_mass":431.136,"inchikey":"MRXBCEQZNKUUIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.143,"smiles":"NC1=NC(c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2","spectrum_id":"CCMSLIB00016218935","spectrum_index":7088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK 598809","exact_mass":481.156,"inchikey":"ZKRWPAYTJMRKLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.164,"smiles":"Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1","spectrum_id":"CCMSLIB00016218936","spectrum_index":7089},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"s18327","exact_mass":408.196,"inchikey":"ULCAXFRFGIKHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.186,"smiles":"O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1","spectrum_id":"CCMSLIB00016218938","spectrum_index":7090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"s18327","exact_mass":408.196,"inchikey":"ULCAXFRFGIKHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.204,"smiles":"O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1","spectrum_id":"CCMSLIB00016218939","spectrum_index":7091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl dirazepate","exact_mass":376.038,"inchikey":"XFVPZJMXRNBHLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.046,"smiles":"CCOC(=O)C1N=C(c2ccccc2Cl)c2c(ccc(Cl)c2)NC1=O","spectrum_id":"CCMSLIB00016218940","spectrum_index":7092},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.144,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.134,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218941","spectrum_index":7093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.144,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.152,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218942","spectrum_index":7094},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-53228","exact_mass":539.288,"inchikey":"YWYUQSGYKDEAMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.278,"smiles":"CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2","spectrum_id":"CCMSLIB00016218943","spectrum_index":7095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-53228","exact_mass":539.288,"inchikey":"YWYUQSGYKDEAMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.296,"smiles":"CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2","spectrum_id":"CCMSLIB00016218944","spectrum_index":7096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":347.116,"inchikey":"GRUWQKXNUUYPKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.124,"smiles":"CC(C)OP(=O)(O)COC(CF)Cn1cnc2c(N)ncnc21","spectrum_id":"CCMSLIB00016218945","spectrum_index":7097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GOSOGLIPTIN","exact_mass":366.198,"inchikey":"QWEWGXUTRTXFRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.206,"smiles":"O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1","spectrum_id":"CCMSLIB00016218946","spectrum_index":7098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8365433","exact_mass":544.352,"inchikey":"NFASVSOLOYQBEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.36,"smiles":"COc1c(OC)c(OC)cc(CCCCN2CCCN(CCCCc3cc(OC)c(OC)c(OC)c3)CC2)c1","spectrum_id":"CCMSLIB00016218947","spectrum_index":7099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZOLAMINE","exact_mass":291.141,"inchikey":"KYBJXENQEZJILU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.149,"smiles":"COc1ccc(CN(CCN(C)C)c2nccs2)cc1","spectrum_id":"CCMSLIB00016218948","spectrum_index":7100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hycanthone","exact_mass":356.157,"inchikey":"MFZWMTSUNYWVBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.164,"smiles":"CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1","spectrum_id":"CCMSLIB00016218949","spectrum_index":7101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vapendavir","exact_mass":382.201,"inchikey":"DKSVBVKHUICELN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.209,"smiles":"CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2","spectrum_id":"CCMSLIB00016218950","spectrum_index":7102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEB3ETQ3ZE","exact_mass":431.222,"inchikey":"KICURYBWZNZMHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.229,"smiles":"C=CCc1c(OCc2ccccn2)ccc2c1CN1C(=O)CN(C3CCCC3)C(=O)C1C2","spectrum_id":"CCMSLIB00016218951","spectrum_index":7103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thioflosulide","exact_mass":369.03,"inchikey":"HDUWKQUHMUSICC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.038,"smiles":"CS(=O)(=O)Nc1c(Sc2c(F)cc(F)cc2)cc2C(=O)CCc2c1","spectrum_id":"CCMSLIB00016218952","spectrum_index":7104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UC 82","exact_mass":351.052,"inchikey":"ORTIQSICVORWBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.06,"smiles":"CC(C)=CCOc1c(Cl)ccc(N=C(S)c2c(C)scc2)c1","spectrum_id":"CCMSLIB00016218953","spectrum_index":7105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nifekalant","exact_mass":405.202,"inchikey":"OEBPANQZQGQPHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.209,"smiles":"Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O","spectrum_id":"CCMSLIB00016218955","spectrum_index":7106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ambucaine","exact_mass":308.21,"inchikey":"ZLMQPGUWYWFPEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.218,"smiles":"CCCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1","spectrum_id":"CCMSLIB00016218956","spectrum_index":7107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK 598809","exact_mass":481.157,"inchikey":"ZKRWPAYTJMRKLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.164,"smiles":"Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1","spectrum_id":"CCMSLIB00016218957","spectrum_index":7108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"s18327","exact_mass":408.197,"inchikey":"ULCAXFRFGIKHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.205,"smiles":"O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1","spectrum_id":"CCMSLIB00016218958","spectrum_index":7109},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"s18327","exact_mass":408.197,"inchikey":"ULCAXFRFGIKHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.187,"smiles":"O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1","spectrum_id":"CCMSLIB00016218959","spectrum_index":7110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl dirazepate","exact_mass":376.038,"inchikey":"XFVPZJMXRNBHLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.046,"smiles":"CCOC(=O)C1N=C(c2ccccc2Cl)c2c(ccc(Cl)c2)NC1=O","spectrum_id":"CCMSLIB00016218961","spectrum_index":7111},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.145,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.134,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218962","spectrum_index":7112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.145,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.152,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218963","spectrum_index":7113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-53228","exact_mass":539.289,"inchikey":"YWYUQSGYKDEAMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.297,"smiles":"CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2","spectrum_id":"CCMSLIB00016218964","spectrum_index":7114},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-53228","exact_mass":539.289,"inchikey":"YWYUQSGYKDEAMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.279,"smiles":"CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2","spectrum_id":"CCMSLIB00016218965","spectrum_index":7115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":347.116,"inchikey":"GRUWQKXNUUYPKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.124,"smiles":"CC(C)OP(=O)(O)COC(CF)Cn1cnc2c(N)ncnc21","spectrum_id":"CCMSLIB00016218966","spectrum_index":7116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GOSOGLIPTIN","exact_mass":366.199,"inchikey":"QWEWGXUTRTXFRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.207,"smiles":"O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1","spectrum_id":"CCMSLIB00016218967","spectrum_index":7117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8365433","exact_mass":544.351,"inchikey":"NFASVSOLOYQBEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.359,"smiles":"COc1c(OC)c(OC)cc(CCCCN2CCCN(CCCCc3cc(OC)c(OC)c(OC)c3)CC2)c1","spectrum_id":"CCMSLIB00016218968","spectrum_index":7118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ambucaine","exact_mass":308.211,"inchikey":"ZLMQPGUWYWFPEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.218,"smiles":"CCCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1","spectrum_id":"CCMSLIB00016218969","spectrum_index":7119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZOLAMINE","exact_mass":291.141,"inchikey":"KYBJXENQEZJILU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.149,"smiles":"COc1ccc(CN(CCN(C)C)c2nccs2)cc1","spectrum_id":"CCMSLIB00016218970","spectrum_index":7120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thioflosulide","exact_mass":369.031,"inchikey":"HDUWKQUHMUSICC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.039,"smiles":"CS(=O)(=O)Nc1c(Sc2c(F)cc(F)cc2)cc2C(=O)CCc2c1","spectrum_id":"CCMSLIB00016218971","spectrum_index":7121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UC 82","exact_mass":351.052,"inchikey":"ORTIQSICVORWBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.06,"smiles":"CC(C)=CCOc1c(Cl)ccc(N=C(S)c2c(C)scc2)c1","spectrum_id":"CCMSLIB00016218972","spectrum_index":7122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nifekalant","exact_mass":405.202,"inchikey":"OEBPANQZQGQPHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.209,"smiles":"Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O","spectrum_id":"CCMSLIB00016218973","spectrum_index":7123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hycanthone","exact_mass":356.157,"inchikey":"MFZWMTSUNYWVBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.164,"smiles":"CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1","spectrum_id":"CCMSLIB00016218975","spectrum_index":7124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK 598809","exact_mass":481.157,"inchikey":"ZKRWPAYTJMRKLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.164,"smiles":"Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1","spectrum_id":"CCMSLIB00016218976","spectrum_index":7125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"s18327","exact_mass":408.196,"inchikey":"ULCAXFRFGIKHRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.204,"smiles":"O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1","spectrum_id":"CCMSLIB00016218978","spectrum_index":7126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vapendavir","exact_mass":382.201,"inchikey":"DKSVBVKHUICELN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.208,"smiles":"CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2","spectrum_id":"CCMSLIB00016218979","spectrum_index":7127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEB3ETQ3ZE","exact_mass":431.221,"inchikey":"KICURYBWZNZMHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.229,"smiles":"C=CCc1c(OCc2ccccn2)ccc2c1CN1C(=O)CN(C3CCCC3)C(=O)C1C2","spectrum_id":"CCMSLIB00016218980","spectrum_index":7128},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEB3ETQ3ZE","exact_mass":431.221,"inchikey":"KICURYBWZNZMHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.211,"smiles":"C=CCc1c(OCc2ccccn2)ccc2c1CN1C(=O)CN(C3CCCC3)C(=O)C1C2","spectrum_id":"CCMSLIB00016218981","spectrum_index":7129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethyl dirazepate","exact_mass":376.038,"inchikey":"XFVPZJMXRNBHLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.046,"smiles":"CCOC(=O)C1N=C(c2ccccc2Cl)c2c(ccc(Cl)c2)NC1=O","spectrum_id":"CCMSLIB00016218982","spectrum_index":7130},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.144,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.133,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218984","spectrum_index":7131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glyburide","exact_mass":493.144,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.151,"smiles":"COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016218985","spectrum_index":7132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-53228","exact_mass":539.289,"inchikey":"YWYUQSGYKDEAMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.297,"smiles":"CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2","spectrum_id":"CCMSLIB00016218986","spectrum_index":7133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"72734-63-5","exact_mass":329.199,"inchikey":"QQNHGKXYJUREIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.207,"smiles":"COc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016218988","spectrum_index":7134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162925","exact_mass":526.332,"inchikey":"MVBXRQPGDFOAQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.34,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016218989","spectrum_index":7135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK461364","exact_mass":543.192,"inchikey":"ZHJGWYRLJUCMRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.2,"smiles":"CC(Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F","spectrum_id":"CCMSLIB00016218990","spectrum_index":7136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"periciazine","exact_mass":365.156,"inchikey":"LUALIOATIOESLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.164,"smiles":"N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1","spectrum_id":"CCMSLIB00016218991","spectrum_index":7137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEB-1957","exact_mass":325.171,"inchikey":"KQVFVWDJLVOOPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.179,"smiles":"CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1","spectrum_id":"CCMSLIB00016218992","spectrum_index":7138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"633317-53-0","exact_mass":331.125,"inchikey":"OGYZYOKAXYFLIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.133,"smiles":"FC1CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1","spectrum_id":"CCMSLIB00016218993","spectrum_index":7139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL541360","exact_mass":317.017,"inchikey":"FADYEGZICLBRGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.025,"smiles":"O=C(O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016218994","spectrum_index":7140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artemether","exact_mass":298.176,"inchikey":"SXYIRMFQILZOAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.184,"smiles":"COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3","spectrum_id":"CCMSLIB00016218995","spectrum_index":7141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9819753","exact_mass":396.199,"inchikey":"FHKSAMKFFJMXMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.206,"smiles":"O=C(C1CSC(c2cnccc2)N1)N1CCN(CCCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016218996","spectrum_index":7142},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neogen","exact_mass":446.217,"inchikey":"LEHPJMKVGFPSSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.207,"smiles":"CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016218997","spectrum_index":7143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neogen","exact_mass":446.217,"inchikey":"LEHPJMKVGFPSSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.225,"smiles":"CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016218998","spectrum_index":7144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-20712","exact_mass":494.178,"inchikey":"GKJZEKSHCJELPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.186,"smiles":"Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2cc(C(N)=O)c(O)cc2)cc1","spectrum_id":"CCMSLIB00016218999","spectrum_index":7145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACETOPHENAZINE","exact_mass":411.198,"inchikey":"WNTYBHLDCKXEOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.206,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016219000","spectrum_index":7146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idelalisib","exact_mass":415.156,"inchikey":"IFSDAJWBUCMOAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016219002","spectrum_index":7147},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160495","exact_mass":409.178,"inchikey":"NCMNMULRWYVLMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.168,"smiles":"O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO","spectrum_id":"CCMSLIB00016219003","spectrum_index":7148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160495","exact_mass":409.178,"inchikey":"NCMNMULRWYVLMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.186,"smiles":"O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO","spectrum_id":"CCMSLIB00016219004","spectrum_index":7149},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etersalate","exact_mass":357.121,"inchikey":"PXBFSRVXEKCBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.111,"smiles":"CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016219005","spectrum_index":7150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"391210-10-9","exact_mass":481.995,"inchikey":"SUDAHWBOROXANE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.003,"smiles":"O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016219006","spectrum_index":7151},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"391210-10-9","exact_mass":481.995,"inchikey":"SUDAHWBOROXANE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.985,"smiles":"O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016219007","spectrum_index":7152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"119256-94-9","exact_mass":417.267,"inchikey":"PVZFWDHLBCYJIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.275,"smiles":"CCCCC1(CCCC)CCc2c(cccc2OCc2nc3ccccc3cc2)C1O","spectrum_id":"CCMSLIB00016219008","spectrum_index":7153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"72734-63-5","exact_mass":329.2,"inchikey":"QQNHGKXYJUREIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.207,"smiles":"COc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016219009","spectrum_index":7154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACETOPHENAZINE","exact_mass":411.198,"inchikey":"WNTYBHLDCKXEOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.206,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016219010","spectrum_index":7155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162925","exact_mass":526.333,"inchikey":"MVBXRQPGDFOAQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.34,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016219011","spectrum_index":7156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"periciazine","exact_mass":365.156,"inchikey":"LUALIOATIOESLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.164,"smiles":"N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1","spectrum_id":"CCMSLIB00016219012","spectrum_index":7157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEB-1957","exact_mass":325.171,"inchikey":"KQVFVWDJLVOOPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.179,"smiles":"CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1","spectrum_id":"CCMSLIB00016219013","spectrum_index":7158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"633317-53-0","exact_mass":331.125,"inchikey":"OGYZYOKAXYFLIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.133,"smiles":"FC1CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1","spectrum_id":"CCMSLIB00016219014","spectrum_index":7159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL541360","exact_mass":317.018,"inchikey":"FADYEGZICLBRGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.026,"smiles":"O=C(O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016219015","spectrum_index":7160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9819753","exact_mass":396.199,"inchikey":"FHKSAMKFFJMXMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.206,"smiles":"O=C(C1CSC(c2cnccc2)N1)N1CCN(CCCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219016","spectrum_index":7161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neogen","exact_mass":446.216,"inchikey":"LEHPJMKVGFPSSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.224,"smiles":"CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016219017","spectrum_index":7162},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neogen","exact_mass":446.216,"inchikey":"LEHPJMKVGFPSSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.206,"smiles":"CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016219018","spectrum_index":7163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-20712","exact_mass":494.178,"inchikey":"GKJZEKSHCJELPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.186,"smiles":"Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2cc(C(N)=O)c(O)cc2)cc1","spectrum_id":"CCMSLIB00016219019","spectrum_index":7164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK461364","exact_mass":543.192,"inchikey":"ZHJGWYRLJUCMRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.2,"smiles":"CC(Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F","spectrum_id":"CCMSLIB00016219020","spectrum_index":7165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idelalisib","exact_mass":415.156,"inchikey":"IFSDAJWBUCMOAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016219021","spectrum_index":7166},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160495","exact_mass":409.178,"inchikey":"NCMNMULRWYVLMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.168,"smiles":"O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO","spectrum_id":"CCMSLIB00016219022","spectrum_index":7167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160495","exact_mass":409.178,"inchikey":"NCMNMULRWYVLMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.186,"smiles":"O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO","spectrum_id":"CCMSLIB00016219023","spectrum_index":7168},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etersalate","exact_mass":357.121,"inchikey":"PXBFSRVXEKCBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.111,"smiles":"CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016219024","spectrum_index":7169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etersalate","exact_mass":357.121,"inchikey":"PXBFSRVXEKCBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.129,"smiles":"CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016219025","spectrum_index":7170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"391210-10-9","exact_mass":481.995,"inchikey":"SUDAHWBOROXANE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.003,"smiles":"O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016219027","spectrum_index":7171},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"latrunculin B","exact_mass":395.177,"inchikey":"NSHPHXHGRHSMIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.174,"smiles":"CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2","spectrum_id":"CCMSLIB00016219028","spectrum_index":7172},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"latrunculin B","exact_mass":395.177,"inchikey":"NSHPHXHGRHSMIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.166,"smiles":"CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2","spectrum_id":"CCMSLIB00016219029","spectrum_index":7173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACETOPHENAZINE","exact_mass":411.199,"inchikey":"WNTYBHLDCKXEOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.206,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1","spectrum_id":"CCMSLIB00016219030","spectrum_index":7174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK461364","exact_mass":543.191,"inchikey":"ZHJGWYRLJUCMRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.199,"smiles":"CC(Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F","spectrum_id":"CCMSLIB00016219031","spectrum_index":7175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"periciazine","exact_mass":365.157,"inchikey":"LUALIOATIOESLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.165,"smiles":"N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1","spectrum_id":"CCMSLIB00016219032","spectrum_index":7176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEB-1957","exact_mass":325.172,"inchikey":"KQVFVWDJLVOOPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.179,"smiles":"CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1","spectrum_id":"CCMSLIB00016219033","spectrum_index":7177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9819753","exact_mass":396.198,"inchikey":"FHKSAMKFFJMXMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.206,"smiles":"O=C(C1CSC(c2cnccc2)N1)N1CCN(CCCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219034","spectrum_index":7178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neogen","exact_mass":446.216,"inchikey":"LEHPJMKVGFPSSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.224,"smiles":"CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016219035","spectrum_index":7179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-20712","exact_mass":494.178,"inchikey":"GKJZEKSHCJELPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.185,"smiles":"Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2cc(C(N)=O)c(O)cc2)cc1","spectrum_id":"CCMSLIB00016219036","spectrum_index":7180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"72734-63-5","exact_mass":329.2,"inchikey":"QQNHGKXYJUREIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.207,"smiles":"COc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016219037","spectrum_index":7181},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"72734-63-5","exact_mass":329.2,"inchikey":"QQNHGKXYJUREIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"COc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016219038","spectrum_index":7182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162925","exact_mass":526.332,"inchikey":"MVBXRQPGDFOAQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.34,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016219039","spectrum_index":7183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Idelalisib","exact_mass":415.157,"inchikey":"IFSDAJWBUCMOAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016219040","spectrum_index":7184},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160495","exact_mass":409.178,"inchikey":"NCMNMULRWYVLMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.168,"smiles":"O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO","spectrum_id":"CCMSLIB00016219041","spectrum_index":7185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160495","exact_mass":409.178,"inchikey":"NCMNMULRWYVLMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.186,"smiles":"O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO","spectrum_id":"CCMSLIB00016219042","spectrum_index":7186},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etersalate","exact_mass":357.121,"inchikey":"PXBFSRVXEKCBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.111,"smiles":"CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016219043","spectrum_index":7187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"633317-53-0","exact_mass":331.125,"inchikey":"OGYZYOKAXYFLIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.133,"smiles":"FC1CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1","spectrum_id":"CCMSLIB00016219045","spectrum_index":7188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"391210-10-9","exact_mass":481.994,"inchikey":"SUDAHWBOROXANE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.002,"smiles":"O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016219046","spectrum_index":7189},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"391210-10-9","exact_mass":481.994,"inchikey":"SUDAHWBOROXANE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.984,"smiles":"O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016219047","spectrum_index":7190},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"latrunculin B","exact_mass":395.177,"inchikey":"NSHPHXHGRHSMIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.167,"smiles":"CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2","spectrum_id":"CCMSLIB00016219048","spectrum_index":7191},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"latrunculin B","exact_mass":395.177,"inchikey":"NSHPHXHGRHSMIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.174,"smiles":"CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2","spectrum_id":"CCMSLIB00016219049","spectrum_index":7192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8776","exact_mass":375.081,"inchikey":"GMIZZEXBPRLVIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.089,"smiles":"Cn1cc(-c2c3nc(C4CCCNC4)c(Br)c(N)n3nc2)cn1","spectrum_id":"CCMSLIB00016219050","spectrum_index":7193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Razaxaban","exact_mass":528.165,"inchikey":"OFJRNBWSFXEHSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.172,"smiles":"CN(C)Cc1nccn1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3c(cc2)onc3N)cc1","spectrum_id":"CCMSLIB00016219051","spectrum_index":7194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perafensine","exact_mass":289.158,"inchikey":"BHHDTFRLKOTSKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.166,"smiles":"c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1","spectrum_id":"CCMSLIB00016219052","spectrum_index":7195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alofanib","exact_mass":413.068,"inchikey":"QUQGQIASFYWKAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.076,"smiles":"Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1","spectrum_id":"CCMSLIB00016219053","spectrum_index":7196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonapofylline","exact_mass":416.243,"inchikey":"ZWTVVWUOTJRXKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.25,"smiles":"CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O","spectrum_id":"CCMSLIB00016219054","spectrum_index":7197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Galeterone","exact_mass":388.252,"inchikey":"PAFKTGFSEFKSQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.259,"smiles":"CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12","spectrum_id":"CCMSLIB00016219055","spectrum_index":7198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lapaquistat","exact_mass":602.239,"inchikey":"HDGUKVZPMPJBFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.247,"smiles":"COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3c2cc(Cl)cc3)c1OC","spectrum_id":"CCMSLIB00016219056","spectrum_index":7199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15209177","exact_mass":453.164,"inchikey":"CHEQBQQLOQJKJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.171,"smiles":"Cc1nn(-c2c3cccnc3c(N)cc2)c(NS(=O)(=O)c2cc(F)c(C(C)(C)C)cc2)c1","spectrum_id":"CCMSLIB00016219057","spectrum_index":7200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENZIODARONE","exact_mass":517.888,"inchikey":"CZCHIEJNWPNBDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.896,"smiles":"CCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2ccccc2o1","spectrum_id":"CCMSLIB00016219058","spectrum_index":7201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3358912","exact_mass":457.187,"inchikey":"MVGWUTBTXDYMND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.195,"smiles":"O=C(O)CC1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1","spectrum_id":"CCMSLIB00016219059","spectrum_index":7202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dau 6285","exact_mass":331.153,"inchikey":"HKBNGEJJECJLOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.161,"smiles":"COc1cc2c(cc1)[nH]c(=O)n2C(=O)OC1CC2CCC(C1)N2C","spectrum_id":"CCMSLIB00016219060","spectrum_index":7203},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bestatin","exact_mass":308.173,"inchikey":"VGGGPCQERPFHOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.163,"smiles":"CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016219061","spectrum_index":7204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bestatin","exact_mass":308.173,"inchikey":"VGGGPCQERPFHOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.181,"smiles":"CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016219062","spectrum_index":7205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hesperidin","exact_mass":610.19,"inchikey":"QUQPHWDTPGMPEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.198,"smiles":"COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1","spectrum_id":"CCMSLIB00016219063","spectrum_index":7206},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hesperidin","exact_mass":610.19,"inchikey":"QUQPHWDTPGMPEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.18,"smiles":"COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1","spectrum_id":"CCMSLIB00016219064","spectrum_index":7207},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mabuterol","exact_mass":310.106,"inchikey":"JSJCTEKTBOKRST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.103,"smiles":"CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1","spectrum_id":"CCMSLIB00016219065","spectrum_index":7208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mabuterol","exact_mass":310.106,"inchikey":"JSJCTEKTBOKRST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.113,"smiles":"CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1","spectrum_id":"CCMSLIB00016219066","spectrum_index":7209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ilginatinib","exact_mass":389.176,"inchikey":"UQTPDWDAYHAZNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.184,"smiles":"CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016219067","spectrum_index":7210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dosulepin","exact_mass":295.139,"inchikey":"PHTUQLWOUWZIMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.147,"smiles":"CN(C)CCC=C1c2ccccc2CSc2ccccc12","spectrum_id":"CCMSLIB00016219068","spectrum_index":7211},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.136,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016219069","spectrum_index":7212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.154,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016219070","spectrum_index":7213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIRODENAFIL","exact_mass":531.252,"inchikey":"MIJFNYMSCFYZNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.26,"smiles":"CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1","spectrum_id":"CCMSLIB00016219071","spectrum_index":7214},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIRODENAFIL","exact_mass":531.252,"inchikey":"MIJFNYMSCFYZNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.242,"smiles":"CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1","spectrum_id":"CCMSLIB00016219072","spectrum_index":7215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Merimepodib","exact_mass":452.17,"inchikey":"JBPUGFODGPKTDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.177,"smiles":"COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1","spectrum_id":"CCMSLIB00016219073","spectrum_index":7216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHYLPREDNISOLONE HEMISUCCINATE","exact_mass":474.226,"inchikey":"IMBXEJJVJRTNOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.234,"smiles":"CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016219075","spectrum_index":7217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL489260","exact_mass":388.183,"inchikey":"PYVWGRUVYQUVJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.191,"smiles":"Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1","spectrum_id":"CCMSLIB00016219077","spectrum_index":7218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Almorexant","exact_mass":512.23,"inchikey":"DKMACHNQISHMDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.237,"smiles":"CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016219078","spectrum_index":7219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VLX1570","exact_mass":469.109,"inchikey":"SCKXBVLYWLLALY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.117,"smiles":"C=CC(=O)N1CCC(=Cc2cc([N+](=O)[O-])c(F)cc2)C(=O)C(=Cc2cc([N+](=O)[O-])c(F)cc2)C1","spectrum_id":"CCMSLIB00016219080","spectrum_index":7220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.154,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.162,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016219082","spectrum_index":7221},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.154,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.118,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016219083","spectrum_index":7222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clocoumarol","exact_mass":356.118,"inchikey":"XEBSDNCEYSPGIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.125,"smiles":"CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016219084","spectrum_index":7223},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clocoumarol","exact_mass":356.118,"inchikey":"XEBSDNCEYSPGIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.107,"smiles":"CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016219085","spectrum_index":7224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4409","exact_mass":441.071,"inchikey":"DBZMCSVIITXLCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.079,"smiles":"CC(C)(O)c1ncc(-c2c(Sc3ncc(Cl)cc3)oc(-c3ccc(F)cc3)n2)cc1","spectrum_id":"CCMSLIB00016219086","spectrum_index":7225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bestatin","exact_mass":308.174,"inchikey":"VGGGPCQERPFHOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.182,"smiles":"CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016219087","spectrum_index":7226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Razaxaban","exact_mass":528.165,"inchikey":"OFJRNBWSFXEHSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.173,"smiles":"CN(C)Cc1nccn1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3c(cc2)onc3N)cc1","spectrum_id":"CCMSLIB00016219088","spectrum_index":7227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ilginatinib","exact_mass":389.177,"inchikey":"UQTPDWDAYHAZNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.185,"smiles":"CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016219089","spectrum_index":7228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perafensine","exact_mass":289.158,"inchikey":"BHHDTFRLKOTSKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.166,"smiles":"c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1","spectrum_id":"CCMSLIB00016219090","spectrum_index":7229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alofanib","exact_mass":413.068,"inchikey":"QUQGQIASFYWKAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.076,"smiles":"Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1","spectrum_id":"CCMSLIB00016219091","spectrum_index":7230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Galeterone","exact_mass":388.251,"inchikey":"PAFKTGFSEFKSQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.259,"smiles":"CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12","spectrum_id":"CCMSLIB00016219092","spectrum_index":7231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15209177","exact_mass":453.164,"inchikey":"CHEQBQQLOQJKJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.172,"smiles":"Cc1nn(-c2c3cccnc3c(N)cc2)c(NS(=O)(=O)c2cc(F)c(C(C)(C)C)cc2)c1","spectrum_id":"CCMSLIB00016219093","spectrum_index":7232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clocoumarol","exact_mass":356.118,"inchikey":"XEBSDNCEYSPGIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.126,"smiles":"CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016219094","spectrum_index":7233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4409","exact_mass":441.072,"inchikey":"DBZMCSVIITXLCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.08,"smiles":"CC(C)(O)c1ncc(-c2c(Sc3ncc(Cl)cc3)oc(-c3ccc(F)cc3)n2)cc1","spectrum_id":"CCMSLIB00016219095","spectrum_index":7234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENZIODARONE","exact_mass":517.887,"inchikey":"CZCHIEJNWPNBDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.894,"smiles":"CCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2ccccc2o1","spectrum_id":"CCMSLIB00016219096","spectrum_index":7235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dau 6285","exact_mass":331.153,"inchikey":"HKBNGEJJECJLOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.161,"smiles":"COc1cc2c(cc1)[nH]c(=O)n2C(=O)OC1CC2CCC(C1)N2C","spectrum_id":"CCMSLIB00016219097","spectrum_index":7236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8776","exact_mass":375.081,"inchikey":"GMIZZEXBPRLVIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.088,"smiles":"Cn1cc(-c2c3nc(C4CCCNC4)c(Br)c(N)n3nc2)cn1","spectrum_id":"CCMSLIB00016219098","spectrum_index":7237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mabuterol","exact_mass":310.106,"inchikey":"JSJCTEKTBOKRST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.114,"smiles":"CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1","spectrum_id":"CCMSLIB00016219099","spectrum_index":7238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dosulepin","exact_mass":295.14,"inchikey":"PHTUQLWOUWZIMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.148,"smiles":"CN(C)CCC=C1c2ccccc2CSc2ccccc12","spectrum_id":"CCMSLIB00016219100","spectrum_index":7239},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.135,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016219101","spectrum_index":7240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.153,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016219102","spectrum_index":7241},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIRODENAFIL","exact_mass":531.251,"inchikey":"MIJFNYMSCFYZNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.241,"smiles":"CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1","spectrum_id":"CCMSLIB00016219103","spectrum_index":7242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIRODENAFIL","exact_mass":531.251,"inchikey":"MIJFNYMSCFYZNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.259,"smiles":"CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1","spectrum_id":"CCMSLIB00016219104","spectrum_index":7243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Merimepodib","exact_mass":452.17,"inchikey":"JBPUGFODGPKTDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.177,"smiles":"COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1","spectrum_id":"CCMSLIB00016219105","spectrum_index":7244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHYLPREDNISOLONE HEMISUCCINATE","exact_mass":474.225,"inchikey":"IMBXEJJVJRTNOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.233,"smiles":"CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016219106","spectrum_index":7245},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHYLPREDNISOLONE HEMISUCCINATE","exact_mass":474.225,"inchikey":"IMBXEJJVJRTNOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.222,"smiles":"CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016219108","spectrum_index":7246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL489260","exact_mass":388.182,"inchikey":"PYVWGRUVYQUVJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.19,"smiles":"Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1","spectrum_id":"CCMSLIB00016219110","spectrum_index":7247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SARIDEGIB","exact_mass":504.339,"inchikey":"HZLFFNCLTRVYJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.347,"smiles":"CC1=C2CC3C(CCC4CC(NS(C)(=O)=O)CCC43C)C2CCC2(C1)OC1CC(C)CNC1C2C","spectrum_id":"CCMSLIB00016219111","spectrum_index":7248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Almorexant","exact_mass":512.23,"inchikey":"DKMACHNQISHMDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.237,"smiles":"CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016219112","spectrum_index":7249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonapofylline","exact_mass":416.242,"inchikey":"ZWTVVWUOTJRXKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.25,"smiles":"CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O","spectrum_id":"CCMSLIB00016219113","spectrum_index":7250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lapaquistat","exact_mass":602.239,"inchikey":"HDGUKVZPMPJBFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.246,"smiles":"COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3c2cc(Cl)cc3)c1OC","spectrum_id":"CCMSLIB00016219114","spectrum_index":7251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VLX1570","exact_mass":469.108,"inchikey":"SCKXBVLYWLLALY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.116,"smiles":"C=CC(=O)N1CCC(=Cc2cc([N+](=O)[O-])c(F)cc2)C(=O)C(=Cc2cc([N+](=O)[O-])c(F)cc2)C1","spectrum_id":"CCMSLIB00016219115","spectrum_index":7252},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.154,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.144,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016219116","spectrum_index":7253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.154,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.162,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016219117","spectrum_index":7254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Istradefylline","exact_mass":384.175,"inchikey":"IQVRBWUUXZMOPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.183,"smiles":"CCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OC)cc3)n2C)n(CC)c1=O","spectrum_id":"CCMSLIB00016219118","spectrum_index":7255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bestatin","exact_mass":308.174,"inchikey":"VGGGPCQERPFHOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.182,"smiles":"CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016219119","spectrum_index":7256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Razaxaban","exact_mass":528.165,"inchikey":"OFJRNBWSFXEHSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.173,"smiles":"CN(C)Cc1nccn1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3c(cc2)onc3N)cc1","spectrum_id":"CCMSLIB00016219120","spectrum_index":7257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ilginatinib","exact_mass":389.177,"inchikey":"UQTPDWDAYHAZNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.185,"smiles":"CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016219121","spectrum_index":7258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alofanib","exact_mass":413.069,"inchikey":"QUQGQIASFYWKAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.077,"smiles":"Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1","spectrum_id":"CCMSLIB00016219122","spectrum_index":7259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Almorexant","exact_mass":512.23,"inchikey":"DKMACHNQISHMDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.237,"smiles":"CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016219123","spectrum_index":7260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Galeterone","exact_mass":388.252,"inchikey":"PAFKTGFSEFKSQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.26,"smiles":"CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12","spectrum_id":"CCMSLIB00016219124","spectrum_index":7261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15209177","exact_mass":453.164,"inchikey":"CHEQBQQLOQJKJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.172,"smiles":"Cc1nn(-c2c3cccnc3c(N)cc2)c(NS(=O)(=O)c2cc(F)c(C(C)(C)C)cc2)c1","spectrum_id":"CCMSLIB00016219125","spectrum_index":7262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clocoumarol","exact_mass":356.118,"inchikey":"XEBSDNCEYSPGIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.126,"smiles":"CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016219126","spectrum_index":7263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4409","exact_mass":441.072,"inchikey":"DBZMCSVIITXLCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.08,"smiles":"CC(C)(O)c1ncc(-c2c(Sc3ncc(Cl)cc3)oc(-c3ccc(F)cc3)n2)cc1","spectrum_id":"CCMSLIB00016219127","spectrum_index":7264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENZIODARONE","exact_mass":517.888,"inchikey":"CZCHIEJNWPNBDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.896,"smiles":"CCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2ccccc2o1","spectrum_id":"CCMSLIB00016219128","spectrum_index":7265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dau 6285","exact_mass":331.154,"inchikey":"HKBNGEJJECJLOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.162,"smiles":"COc1cc2c(cc1)[nH]c(=O)n2C(=O)OC1CC2CCC(C1)N2C","spectrum_id":"CCMSLIB00016219129","spectrum_index":7266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8776","exact_mass":375.081,"inchikey":"GMIZZEXBPRLVIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.089,"smiles":"Cn1cc(-c2c3nc(C4CCCNC4)c(Br)c(N)n3nc2)cn1","spectrum_id":"CCMSLIB00016219130","spectrum_index":7267},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hesperidin","exact_mass":610.188,"inchikey":"QUQPHWDTPGMPEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.178,"smiles":"COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1","spectrum_id":"CCMSLIB00016219131","spectrum_index":7268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hesperidin","exact_mass":610.188,"inchikey":"QUQPHWDTPGMPEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.196,"smiles":"COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1","spectrum_id":"CCMSLIB00016219132","spectrum_index":7269},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mabuterol","exact_mass":310.106,"inchikey":"JSJCTEKTBOKRST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.103,"smiles":"CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1","spectrum_id":"CCMSLIB00016219133","spectrum_index":7270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mabuterol","exact_mass":310.106,"inchikey":"JSJCTEKTBOKRST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.114,"smiles":"CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1","spectrum_id":"CCMSLIB00016219134","spectrum_index":7271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dosulepin","exact_mass":295.14,"inchikey":"PHTUQLWOUWZIMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.148,"smiles":"CN(C)CCC=C1c2ccccc2CSc2ccccc12","spectrum_id":"CCMSLIB00016219135","spectrum_index":7272},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.136,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016219136","spectrum_index":7273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GKY4FLZ8DM","exact_mass":409.146,"inchikey":"NWEQSTQRGHLUQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.154,"smiles":"Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1","spectrum_id":"CCMSLIB00016219137","spectrum_index":7274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perafensine","exact_mass":289.158,"inchikey":"BHHDTFRLKOTSKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.166,"smiles":"c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1","spectrum_id":"CCMSLIB00016219138","spectrum_index":7275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIRODENAFIL","exact_mass":531.252,"inchikey":"MIJFNYMSCFYZNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.26,"smiles":"CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1","spectrum_id":"CCMSLIB00016219139","spectrum_index":7276},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIRODENAFIL","exact_mass":531.252,"inchikey":"MIJFNYMSCFYZNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.242,"smiles":"CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1","spectrum_id":"CCMSLIB00016219140","spectrum_index":7277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Merimepodib","exact_mass":452.17,"inchikey":"JBPUGFODGPKTDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.178,"smiles":"COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1","spectrum_id":"CCMSLIB00016219141","spectrum_index":7278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHYLPREDNISOLONE HEMISUCCINATE","exact_mass":474.226,"inchikey":"IMBXEJJVJRTNOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.234,"smiles":"CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016219142","spectrum_index":7279},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHYLPREDNISOLONE HEMISUCCINATE","exact_mass":474.226,"inchikey":"IMBXEJJVJRTNOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.223,"smiles":"CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016219144","spectrum_index":7280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL489260","exact_mass":388.183,"inchikey":"PYVWGRUVYQUVJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.19,"smiles":"Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1","spectrum_id":"CCMSLIB00016219145","spectrum_index":7281},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL489260","exact_mass":388.183,"inchikey":"PYVWGRUVYQUVJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.172,"smiles":"Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1","spectrum_id":"CCMSLIB00016219147","spectrum_index":7282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SARIDEGIB","exact_mass":504.339,"inchikey":"HZLFFNCLTRVYJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.347,"smiles":"CC1=C2CC3C(CCC4CC(NS(C)(=O)=O)CCC43C)C2CCC2(C1)OC1CC(C)CNC1C2C","spectrum_id":"CCMSLIB00016219148","spectrum_index":7283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonapofylline","exact_mass":416.243,"inchikey":"ZWTVVWUOTJRXKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.251,"smiles":"CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O","spectrum_id":"CCMSLIB00016219149","spectrum_index":7284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lapaquistat","exact_mass":602.239,"inchikey":"HDGUKVZPMPJBFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.247,"smiles":"COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3c2cc(Cl)cc3)c1OC","spectrum_id":"CCMSLIB00016219151","spectrum_index":7285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VLX1570","exact_mass":469.108,"inchikey":"SCKXBVLYWLLALY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.116,"smiles":"C=CC(=O)N1CCC(=Cc2cc([N+](=O)[O-])c(F)cc2)C(=O)C(=Cc2cc([N+](=O)[O-])c(F)cc2)C1","spectrum_id":"CCMSLIB00016219152","spectrum_index":7286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.154,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.162,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016219153","spectrum_index":7287},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.154,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.144,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016219154","spectrum_index":7288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Istradefylline","exact_mass":384.177,"inchikey":"IQVRBWUUXZMOPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.184,"smiles":"CCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OC)cc3)n2C)n(CC)c1=O","spectrum_id":"CCMSLIB00016219155","spectrum_index":7289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Reproterol","exact_mass":389.171,"inchikey":"WVLAAKXASPCBGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.179,"smiles":"Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O","spectrum_id":"CCMSLIB00016219156","spectrum_index":7290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexoxadrol","exact_mass":309.173,"inchikey":"HGKAMARNFGKMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.18,"smiles":"c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1","spectrum_id":"CCMSLIB00016219157","spectrum_index":7291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Obatoclax","exact_mass":317.153,"inchikey":"CVCLJVVBHYOXDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.16,"smiles":"COc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1c(C)cc(C)[nH]1","spectrum_id":"CCMSLIB00016219158","spectrum_index":7292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tazasubrate","exact_mass":359.065,"inchikey":"FREWOKWARGJVCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.073,"smiles":"CCOc1cc2c(cc1)nc(SC(C)(C(=O)O)c1ccccc1)s2","spectrum_id":"CCMSLIB00016219159","spectrum_index":7293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1194044-20-6","exact_mass":320.091,"inchikey":"MJQMRGWYPNIERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.098,"smiles":"CC1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1","spectrum_id":"CCMSLIB00016219160","spectrum_index":7294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FOMINOBEN","exact_mass":401.151,"inchikey":"KSNNEUZOAFRTDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.159,"smiles":"CN(CC(=O)N1CCOCC1)Cc1c(NC(=O)c2ccccc2)cccc1Cl","spectrum_id":"CCMSLIB00016219162","spectrum_index":7295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apafant","exact_mass":455.118,"inchikey":"JGPJQFOROWSRRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.126,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(CCC(=O)N4CCOCC4)c3)-n12","spectrum_id":"CCMSLIB00016219163","spectrum_index":7296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxyphenisatin","exact_mass":317.105,"inchikey":"SJDACOMXKWHBOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.113,"smiles":"O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016219164","spectrum_index":7297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Reproterol","exact_mass":389.169,"inchikey":"WVLAAKXASPCBGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.177,"smiles":"Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O","spectrum_id":"CCMSLIB00016219165","spectrum_index":7298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tazasubrate","exact_mass":359.065,"inchikey":"FREWOKWARGJVCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.073,"smiles":"CCOc1cc2c(cc1)nc(SC(C)(C(=O)O)c1ccccc1)s2","spectrum_id":"CCMSLIB00016219166","spectrum_index":7299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FOMINOBEN","exact_mass":401.15,"inchikey":"KSNNEUZOAFRTDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.158,"smiles":"CN(CC(=O)N1CCOCC1)Cc1c(NC(=O)c2ccccc2)cccc1Cl","spectrum_id":"CCMSLIB00016219167","spectrum_index":7300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apafant","exact_mass":455.118,"inchikey":"JGPJQFOROWSRRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.126,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(CCC(=O)N4CCOCC4)c3)-n12","spectrum_id":"CCMSLIB00016219169","spectrum_index":7301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxyphenisatin","exact_mass":317.105,"inchikey":"SJDACOMXKWHBOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.113,"smiles":"O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016219170","spectrum_index":7302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexoxadrol","exact_mass":309.173,"inchikey":"HGKAMARNFGKMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1","spectrum_id":"CCMSLIB00016219171","spectrum_index":7303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Reproterol","exact_mass":389.169,"inchikey":"WVLAAKXASPCBGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.177,"smiles":"Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O","spectrum_id":"CCMSLIB00016219172","spectrum_index":7304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tazasubrate","exact_mass":359.065,"inchikey":"FREWOKWARGJVCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.073,"smiles":"CCOc1cc2c(cc1)nc(SC(C)(C(=O)O)c1ccccc1)s2","spectrum_id":"CCMSLIB00016219173","spectrum_index":7305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FOMINOBEN","exact_mass":401.151,"inchikey":"KSNNEUZOAFRTDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.159,"smiles":"CN(CC(=O)N1CCOCC1)Cc1c(NC(=O)c2ccccc2)cccc1Cl","spectrum_id":"CCMSLIB00016219174","spectrum_index":7306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apafant","exact_mass":455.119,"inchikey":"JGPJQFOROWSRRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.126,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(CCC(=O)N4CCOCC4)c3)-n12","spectrum_id":"CCMSLIB00016219176","spectrum_index":7307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxyphenisatin","exact_mass":317.105,"inchikey":"SJDACOMXKWHBOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.113,"smiles":"O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016219177","spectrum_index":7308},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxyphenisatin","exact_mass":317.105,"inchikey":"SJDACOMXKWHBOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.095,"smiles":"O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016219178","spectrum_index":7309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexoxadrol","exact_mass":309.173,"inchikey":"HGKAMARNFGKMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1","spectrum_id":"CCMSLIB00016219179","spectrum_index":7310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142638-79-7","exact_mass":442.258,"inchikey":"CEYGRENFNCKRRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.266,"smiles":"O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1","spectrum_id":"CCMSLIB00016219180","spectrum_index":7311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CC-401","exact_mass":388.201,"inchikey":"XDJCLCLBSGGNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.209,"smiles":"c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1","spectrum_id":"CCMSLIB00016219181","spectrum_index":7312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JNJ-26076713","exact_mass":490.295,"inchikey":"AJVBWPQQXWRZHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.302,"smiles":"O=C(O)CC(CC1CCN(C(=O)CCc2nc3c(cc2)CCCN3)CC1)C1CNc2ccccc2C1","spectrum_id":"CCMSLIB00016219182","spectrum_index":7313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-184298","exact_mass":314.095,"inchikey":"PIKCALBGLDBAKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.103,"smiles":"CC(C)CN(C(=O)c1c(Cl)c(Cl)ccc1)C1CCNC1","spectrum_id":"CCMSLIB00016219183","spectrum_index":7314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clonazepam","exact_mass":315.041,"inchikey":"DGBIGWXXNGSACT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.049,"smiles":"O=C1CN=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)N1","spectrum_id":"CCMSLIB00016219184","spectrum_index":7315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL425690","exact_mass":459.17,"inchikey":"WQUZPRFCWILZJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.178,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2","spectrum_id":"CCMSLIB00016219185","spectrum_index":7316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WR99210","exact_mass":393.053,"inchikey":"MJZJYWCQPMNPRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.061,"smiles":"CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl","spectrum_id":"CCMSLIB00016219186","spectrum_index":7317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pterostilbene","exact_mass":256.11,"inchikey":"VLEUZFDZJKSGMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.117,"smiles":"COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1","spectrum_id":"CCMSLIB00016219187","spectrum_index":7318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Val-pro-pro","exact_mass":311.184,"inchikey":"DOFAQXCYFQKSHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.192,"smiles":"CC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016219188","spectrum_index":7319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.233,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.241,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016219189","spectrum_index":7320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefditoren","exact_mass":506.051,"inchikey":"KMIPKYQIOVAHOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.059,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016219190","spectrum_index":7321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162913","exact_mass":390.115,"inchikey":"WHWYGOJYSGHDSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.122,"smiles":"O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCCO","spectrum_id":"CCMSLIB00016219191","spectrum_index":7322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL566374","exact_mass":357.106,"inchikey":"VIMZQOMKOLTMJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.114,"smiles":"CCNc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1","spectrum_id":"CCMSLIB00016219193","spectrum_index":7323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIOSPIRONE","exact_mass":440.224,"inchikey":"ZFZPJDFBJFHYIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.232,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016219194","spectrum_index":7324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.237,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016219196","spectrum_index":7325},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.193,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016219197","spectrum_index":7326},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.219,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016219198","spectrum_index":7327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halobetasol","exact_mass":428.156,"inchikey":"LEHFPXVYPMWYQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.164,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl","spectrum_id":"CCMSLIB00016219199","spectrum_index":7328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161202","exact_mass":393.194,"inchikey":"FOQWSGPIQOJZEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.202,"smiles":"CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016219200","spectrum_index":7329},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161202","exact_mass":393.194,"inchikey":"FOQWSGPIQOJZEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.158,"smiles":"CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016219201","spectrum_index":7330},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161202","exact_mass":393.194,"inchikey":"FOQWSGPIQOJZEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.184,"smiles":"CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016219202","spectrum_index":7331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.18,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016219203","spectrum_index":7332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TECLOZAN","exact_mass":500.08,"inchikey":"MSJLJWCAEPENBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.088,"smiles":"CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl","spectrum_id":"CCMSLIB00016219204","spectrum_index":7333},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TECLOZAN","exact_mass":500.08,"inchikey":"MSJLJWCAEPENBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.07,"smiles":"CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl","spectrum_id":"CCMSLIB00016219205","spectrum_index":7334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162813","exact_mass":329.118,"inchikey":"YCPAVCDAJBAGOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.126,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016219206","spectrum_index":7335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Val-pro-pro","exact_mass":311.185,"inchikey":"DOFAQXCYFQKSHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.192,"smiles":"CC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016219207","spectrum_index":7336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142638-79-7","exact_mass":442.258,"inchikey":"CEYGRENFNCKRRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.266,"smiles":"O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1","spectrum_id":"CCMSLIB00016219208","spectrum_index":7337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefditoren","exact_mass":506.049,"inchikey":"KMIPKYQIOVAHOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.057,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016219209","spectrum_index":7338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CC-401","exact_mass":388.201,"inchikey":"XDJCLCLBSGGNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.209,"smiles":"c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1","spectrum_id":"CCMSLIB00016219210","spectrum_index":7339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-184298","exact_mass":314.095,"inchikey":"PIKCALBGLDBAKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.103,"smiles":"CC(C)CN(C(=O)c1c(Cl)c(Cl)ccc1)C1CCNC1","spectrum_id":"CCMSLIB00016219211","spectrum_index":7340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIOSPIRONE","exact_mass":440.225,"inchikey":"ZFZPJDFBJFHYIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.233,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016219212","spectrum_index":7341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clonazepam","exact_mass":315.041,"inchikey":"DGBIGWXXNGSACT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.049,"smiles":"O=C1CN=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)N1","spectrum_id":"CCMSLIB00016219213","spectrum_index":7342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WR99210","exact_mass":393.052,"inchikey":"MJZJYWCQPMNPRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.06,"smiles":"CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl","spectrum_id":"CCMSLIB00016219214","spectrum_index":7343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162813","exact_mass":329.119,"inchikey":"YCPAVCDAJBAGOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.126,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016219215","spectrum_index":7344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.233,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.241,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016219216","spectrum_index":7345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162913","exact_mass":390.114,"inchikey":"WHWYGOJYSGHDSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.122,"smiles":"O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCCO","spectrum_id":"CCMSLIB00016219217","spectrum_index":7346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL425690","exact_mass":459.17,"inchikey":"WQUZPRFCWILZJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.178,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2","spectrum_id":"CCMSLIB00016219218","spectrum_index":7347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.23,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.237,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016219219","spectrum_index":7348},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.23,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.219,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016219220","spectrum_index":7349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halobetasol","exact_mass":428.156,"inchikey":"LEHFPXVYPMWYQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.164,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl","spectrum_id":"CCMSLIB00016219221","spectrum_index":7350},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161202","exact_mass":393.194,"inchikey":"FOQWSGPIQOJZEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.184,"smiles":"CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016219222","spectrum_index":7351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161202","exact_mass":393.194,"inchikey":"FOQWSGPIQOJZEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.202,"smiles":"CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016219223","spectrum_index":7352},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161202","exact_mass":393.194,"inchikey":"FOQWSGPIQOJZEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.158,"smiles":"CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016219224","spectrum_index":7353},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.161,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016219225","spectrum_index":7354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.179,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016219226","spectrum_index":7355},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TECLOZAN","exact_mass":500.08,"inchikey":"MSJLJWCAEPENBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.069,"smiles":"CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl","spectrum_id":"CCMSLIB00016219227","spectrum_index":7356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Val-pro-pro","exact_mass":311.185,"inchikey":"DOFAQXCYFQKSHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.192,"smiles":"CC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016219228","spectrum_index":7357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142638-79-7","exact_mass":442.259,"inchikey":"CEYGRENFNCKRRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.266,"smiles":"O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1","spectrum_id":"CCMSLIB00016219229","spectrum_index":7358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CC-401","exact_mass":388.201,"inchikey":"XDJCLCLBSGGNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.209,"smiles":"c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1","spectrum_id":"CCMSLIB00016219230","spectrum_index":7359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-184298","exact_mass":314.095,"inchikey":"PIKCALBGLDBAKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.103,"smiles":"CC(C)CN(C(=O)c1c(Cl)c(Cl)ccc1)C1CCNC1","spectrum_id":"CCMSLIB00016219231","spectrum_index":7360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BISNAFIDE","exact_mass":624.198,"inchikey":"PXBZKHOQHTVCSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.206,"smiles":"CC(CNCCNCC(C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O","spectrum_id":"CCMSLIB00016219232","spectrum_index":7361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIOSPIRONE","exact_mass":440.225,"inchikey":"ZFZPJDFBJFHYIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.233,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016219233","spectrum_index":7362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clonazepam","exact_mass":315.041,"inchikey":"DGBIGWXXNGSACT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.049,"smiles":"O=C1CN=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)N1","spectrum_id":"CCMSLIB00016219234","spectrum_index":7363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL425690","exact_mass":459.17,"inchikey":"WQUZPRFCWILZJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.177,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2","spectrum_id":"CCMSLIB00016219235","spectrum_index":7364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WR99210","exact_mass":393.053,"inchikey":"MJZJYWCQPMNPRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.061,"smiles":"CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl","spectrum_id":"CCMSLIB00016219236","spectrum_index":7365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.234,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.242,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016219237","spectrum_index":7366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefditoren","exact_mass":506.051,"inchikey":"KMIPKYQIOVAHOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.058,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016219238","spectrum_index":7367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162913","exact_mass":390.115,"inchikey":"WHWYGOJYSGHDSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.123,"smiles":"O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCCO","spectrum_id":"CCMSLIB00016219239","spectrum_index":7368},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.219,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016219240","spectrum_index":7369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.237,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016219241","spectrum_index":7370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halobetasol","exact_mass":428.156,"inchikey":"LEHFPXVYPMWYQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.164,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl","spectrum_id":"CCMSLIB00016219242","spectrum_index":7371},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161202","exact_mass":393.194,"inchikey":"FOQWSGPIQOJZEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.183,"smiles":"CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016219243","spectrum_index":7372},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161202","exact_mass":393.194,"inchikey":"FOQWSGPIQOJZEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.157,"smiles":"CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016219244","spectrum_index":7373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161202","exact_mass":393.194,"inchikey":"FOQWSGPIQOJZEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.201,"smiles":"CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016219245","spectrum_index":7374},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142638-79-7","exact_mass":442.255,"inchikey":"CEYGRENFNCKRRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.245,"smiles":"O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1","spectrum_id":"CCMSLIB00016219246","spectrum_index":7375},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142638-79-7","exact_mass":442.255,"inchikey":"CEYGRENFNCKRRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.253,"smiles":"O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1","spectrum_id":"CCMSLIB00016219247","spectrum_index":7376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.18,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016219248","spectrum_index":7377},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.161,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016219249","spectrum_index":7378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TECLOZAN","exact_mass":500.079,"inchikey":"MSJLJWCAEPENBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.087,"smiles":"CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl","spectrum_id":"CCMSLIB00016219250","spectrum_index":7379},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TECLOZAN","exact_mass":500.08,"inchikey":"MSJLJWCAEPENBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.07,"smiles":"CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl","spectrum_id":"CCMSLIB00016219251","spectrum_index":7380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JNJ-26076713","exact_mass":490.29,"inchikey":"AJVBWPQQXWRZHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.298,"smiles":"O=C(O)CC(CC1CCN(C(=O)CCc2nc3c(cc2)CCCN3)CC1)C1CNc2ccccc2C1","spectrum_id":"CCMSLIB00016219252","spectrum_index":7381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162813","exact_mass":329.118,"inchikey":"YCPAVCDAJBAGOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.126,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016219253","spectrum_index":7382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4(3H)-Quinazolinone, 3-(2-(2',4'-difluoro(1,1'-biphenyl)-4-yloxy)ethyl)-","exact_mass":378.118,"inchikey":"DUBSBPFRYLPHDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.126,"smiles":"O=c1c2ccccc2ncn1CCOc1ccc(-c2c(F)cc(F)cc2)cc1","spectrum_id":"CCMSLIB00016219254","spectrum_index":7383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"85081-18-1","exact_mass":319.215,"inchikey":"WEQLWGNDNRARGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.223,"smiles":"COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(O)CC21","spectrum_id":"CCMSLIB00016219255","spectrum_index":7384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firsocostat","exact_mass":569.184,"inchikey":"ZZWWXIBKLBMSCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.192,"smiles":"COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1","spectrum_id":"CCMSLIB00016219257","spectrum_index":7385},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firsocostat","exact_mass":569.184,"inchikey":"ZZWWXIBKLBMSCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":592.174,"smiles":"COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1","spectrum_id":"CCMSLIB00016219258","spectrum_index":7386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antimycin A3","exact_mass":520.242,"inchikey":"PVEVXUMVNWSNIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.249,"smiles":"CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C","spectrum_id":"CCMSLIB00016219259","spectrum_index":7387},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antimycin A3","exact_mass":520.242,"inchikey":"PVEVXUMVNWSNIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.231,"smiles":"CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C","spectrum_id":"CCMSLIB00016219260","spectrum_index":7388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4(3H)-Quinazolinone, 3-(2-(2',4'-difluoro(1,1'-biphenyl)-4-yloxy)ethyl)-","exact_mass":378.118,"inchikey":"DUBSBPFRYLPHDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.126,"smiles":"O=c1c2ccccc2ncn1CCOc1ccc(-c2c(F)cc(F)cc2)cc1","spectrum_id":"CCMSLIB00016219261","spectrum_index":7389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"85081-18-1","exact_mass":319.215,"inchikey":"WEQLWGNDNRARGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.223,"smiles":"COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(O)CC21","spectrum_id":"CCMSLIB00016219262","spectrum_index":7390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-90-8","exact_mass":316.063,"inchikey":"QCNJQJJFXFJVCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.071,"smiles":"O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016219263","spectrum_index":7391},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firsocostat","exact_mass":569.183,"inchikey":"ZZWWXIBKLBMSCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":592.173,"smiles":"COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1","spectrum_id":"CCMSLIB00016219264","spectrum_index":7392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firsocostat","exact_mass":569.183,"inchikey":"ZZWWXIBKLBMSCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.191,"smiles":"COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1","spectrum_id":"CCMSLIB00016219265","spectrum_index":7393},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firsocostat","exact_mass":569.183,"inchikey":"ZZWWXIBKLBMSCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.18,"smiles":"COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1","spectrum_id":"CCMSLIB00016219266","spectrum_index":7394},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antimycin A3","exact_mass":520.242,"inchikey":"PVEVXUMVNWSNIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.232,"smiles":"CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C","spectrum_id":"CCMSLIB00016219267","spectrum_index":7395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antimycin A3","exact_mass":520.242,"inchikey":"PVEVXUMVNWSNIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.25,"smiles":"CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C","spectrum_id":"CCMSLIB00016219268","spectrum_index":7396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIALURIDINE","exact_mass":371.962,"inchikey":"IPVFGAYTKQKGBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.97,"smiles":"O=c1[nH]c(=O)n(C2OC(CO)C(O)C2F)cc1I","spectrum_id":"CCMSLIB00016219269","spectrum_index":7397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4(3H)-Quinazolinone, 3-(2-(2',4'-difluoro(1,1'-biphenyl)-4-yloxy)ethyl)-","exact_mass":378.119,"inchikey":"DUBSBPFRYLPHDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.127,"smiles":"O=c1c2ccccc2ncn1CCOc1ccc(-c2c(F)cc(F)cc2)cc1","spectrum_id":"CCMSLIB00016219270","spectrum_index":7398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"85081-18-1","exact_mass":319.215,"inchikey":"WEQLWGNDNRARGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.223,"smiles":"COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(O)CC21","spectrum_id":"CCMSLIB00016219271","spectrum_index":7399},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Navoximod","exact_mass":316.152,"inchikey":"YGACXVRLDHEXKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.142,"smiles":"OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1","spectrum_id":"CCMSLIB00016219272","spectrum_index":7400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Navoximod","exact_mass":316.152,"inchikey":"YGACXVRLDHEXKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.16,"smiles":"OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1","spectrum_id":"CCMSLIB00016219273","spectrum_index":7401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-90-8","exact_mass":316.063,"inchikey":"QCNJQJJFXFJVCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.071,"smiles":"O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016219274","spectrum_index":7402},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firsocostat","exact_mass":569.184,"inchikey":"ZZWWXIBKLBMSCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.181,"smiles":"COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1","spectrum_id":"CCMSLIB00016219275","spectrum_index":7403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firsocostat","exact_mass":569.184,"inchikey":"ZZWWXIBKLBMSCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.191,"smiles":"COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1","spectrum_id":"CCMSLIB00016219276","spectrum_index":7404},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Firsocostat","exact_mass":569.184,"inchikey":"ZZWWXIBKLBMSCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":592.173,"smiles":"COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1","spectrum_id":"CCMSLIB00016219277","spectrum_index":7405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antimycin A3","exact_mass":520.243,"inchikey":"PVEVXUMVNWSNIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.251,"smiles":"CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C","spectrum_id":"CCMSLIB00016219279","spectrum_index":7406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PZM21","exact_mass":361.183,"inchikey":"MEDBIJOVZJEMBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.19,"smiles":"CC(Cc1cscc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C","spectrum_id":"CCMSLIB00016219280","spectrum_index":7407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ganaplacide","exact_mass":411.187,"inchikey":"BUPRVECGWBHCQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.195,"smiles":"CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN","spectrum_id":"CCMSLIB00016219281","spectrum_index":7408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atiprimod","exact_mass":336.35,"inchikey":"SERHTTSLBVGRBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.358,"smiles":"CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1","spectrum_id":"CCMSLIB00016219282","spectrum_index":7409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"phloretin","exact_mass":274.084,"inchikey":"VGEREEWJJVICBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.092,"smiles":"O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O","spectrum_id":"CCMSLIB00016219283","spectrum_index":7410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VTP-43742","exact_mass":552.238,"inchikey":"XUYMIRYNRKXKOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.246,"smiles":"CCS(=O)(=O)c1cnc(CNC(=O)c2cc3c(nc2)C(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1","spectrum_id":"CCMSLIB00016219284","spectrum_index":7411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161772","exact_mass":326.082,"inchikey":"LYYNCOPYBGZAFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.09,"smiles":"O=C(Cn1ccnc1)OCc1ccc(-c2ccccc2Cl)cc1","spectrum_id":"CCMSLIB00016219285","spectrum_index":7412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL23499810","exact_mass":492.206,"inchikey":"SNTUQIQTAZQYIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.214,"smiles":"CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O","spectrum_id":"CCMSLIB00016219286","spectrum_index":7413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZOMETAPINE","exact_mass":274.098,"inchikey":"YCWROMXNZZIJDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.106,"smiles":"Cc1nn(C)c2c1C(c1cc(Cl)ccc1)=NCCN2","spectrum_id":"CCMSLIB00016219287","spectrum_index":7414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.194,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.202,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016219288","spectrum_index":7415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Irampanel","exact_mass":309.147,"inchikey":"QZULPCPLWGCGSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.155,"smiles":"CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016219289","spectrum_index":7416},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160915","exact_mass":470.205,"inchikey":"VGBBXLWOWUXXFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.194,"smiles":"Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1","spectrum_id":"CCMSLIB00016219290","spectrum_index":7417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160915","exact_mass":470.205,"inchikey":"VGBBXLWOWUXXFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.212,"smiles":"Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1","spectrum_id":"CCMSLIB00016219291","spectrum_index":7418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL133080","exact_mass":453.23,"inchikey":"PPABRKQHBMJESP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.238,"smiles":"O=C(O)Cc1cc2c(cc1)OCc1ccccc1C2=CCN1CCC(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219292","spectrum_index":7419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-788","exact_mass":447.169,"inchikey":"UZJAIYJXBYWENR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.176,"smiles":"O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2","spectrum_id":"CCMSLIB00016219293","spectrum_index":7420},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Netoglitazone","exact_mass":381.084,"inchikey":"PKWDZWYVIHVNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.074,"smiles":"O=C1NC(=O)C(Cc2cc3c(cc2)cc(OCc2ccccc2F)cc3)S1","spectrum_id":"CCMSLIB00016219294","spectrum_index":7421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Netoglitazone","exact_mass":381.083,"inchikey":"PKWDZWYVIHVNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.091,"smiles":"O=C1NC(=O)C(Cc2cc3c(cc2)cc(OCc2ccccc2F)cc3)S1","spectrum_id":"CCMSLIB00016219295","spectrum_index":7422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"progesterone","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.232,"smiles":"CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016219296","spectrum_index":7423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10702949","exact_mass":325.204,"inchikey":"QNPNRSMUYWHWJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.212,"smiles":"CC(C)(C)c1cc(C(=NO)c2ccccc2)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016219297","spectrum_index":7424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ganaplacide","exact_mass":411.187,"inchikey":"BUPRVECGWBHCQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.195,"smiles":"CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN","spectrum_id":"CCMSLIB00016219298","spectrum_index":7425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atiprimod","exact_mass":336.35,"inchikey":"SERHTTSLBVGRBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.358,"smiles":"CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1","spectrum_id":"CCMSLIB00016219299","spectrum_index":7426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Irampanel","exact_mass":309.148,"inchikey":"QZULPCPLWGCGSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.156,"smiles":"CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016219300","spectrum_index":7427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VTP-43742","exact_mass":552.239,"inchikey":"XUYMIRYNRKXKOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.247,"smiles":"CCS(=O)(=O)c1cnc(CNC(=O)c2cc3c(nc2)C(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1","spectrum_id":"CCMSLIB00016219301","spectrum_index":7428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161772","exact_mass":326.082,"inchikey":"LYYNCOPYBGZAFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.09,"smiles":"O=C(Cn1ccnc1)OCc1ccc(-c2ccccc2Cl)cc1","spectrum_id":"CCMSLIB00016219302","spectrum_index":7429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PZM21","exact_mass":361.183,"inchikey":"MEDBIJOVZJEMBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.191,"smiles":"CC(Cc1cscc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C","spectrum_id":"CCMSLIB00016219303","spectrum_index":7430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.194,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.202,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016219304","spectrum_index":7431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160915","exact_mass":470.205,"inchikey":"VGBBXLWOWUXXFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.213,"smiles":"Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1","spectrum_id":"CCMSLIB00016219306","spectrum_index":7432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL133080","exact_mass":453.231,"inchikey":"PPABRKQHBMJESP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.239,"smiles":"O=C(O)Cc1cc2c(cc1)OCc1ccccc1C2=CCN1CCC(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219307","spectrum_index":7433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"progesterone","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.233,"smiles":"CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016219308","spectrum_index":7434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10702949","exact_mass":325.204,"inchikey":"QNPNRSMUYWHWJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.212,"smiles":"CC(C)(C)c1cc(C(=NO)c2ccccc2)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016219309","spectrum_index":7435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ganaplacide","exact_mass":411.187,"inchikey":"BUPRVECGWBHCQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.195,"smiles":"CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN","spectrum_id":"CCMSLIB00016219310","spectrum_index":7436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atiprimod","exact_mass":336.351,"inchikey":"SERHTTSLBVGRBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.359,"smiles":"CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1","spectrum_id":"CCMSLIB00016219311","spectrum_index":7437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VTP-43742","exact_mass":552.238,"inchikey":"XUYMIRYNRKXKOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.246,"smiles":"CCS(=O)(=O)c1cnc(CNC(=O)c2cc3c(nc2)C(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1","spectrum_id":"CCMSLIB00016219312","spectrum_index":7438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161772","exact_mass":326.082,"inchikey":"LYYNCOPYBGZAFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.09,"smiles":"O=C(Cn1ccnc1)OCc1ccc(-c2ccccc2Cl)cc1","spectrum_id":"CCMSLIB00016219313","spectrum_index":7439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PZM21","exact_mass":361.183,"inchikey":"MEDBIJOVZJEMBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.191,"smiles":"CC(Cc1cscc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C","spectrum_id":"CCMSLIB00016219314","spectrum_index":7440},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.194,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.184,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016219315","spectrum_index":7441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.195,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.202,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016219316","spectrum_index":7442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Irampanel","exact_mass":309.148,"inchikey":"QZULPCPLWGCGSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.156,"smiles":"CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016219317","spectrum_index":7443},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160915","exact_mass":470.206,"inchikey":"VGBBXLWOWUXXFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.196,"smiles":"Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1","spectrum_id":"CCMSLIB00016219318","spectrum_index":7444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160915","exact_mass":470.206,"inchikey":"VGBBXLWOWUXXFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.214,"smiles":"Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1","spectrum_id":"CCMSLIB00016219319","spectrum_index":7445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL133080","exact_mass":453.231,"inchikey":"PPABRKQHBMJESP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.239,"smiles":"O=C(O)Cc1cc2c(cc1)OCc1ccccc1C2=CCN1CCC(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219320","spectrum_index":7446},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Capsaicin","exact_mass":305.199,"inchikey":"YKPUWZUDDOIDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.189,"smiles":"COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1","spectrum_id":"CCMSLIB00016219321","spectrum_index":7447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"progesterone","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.233,"smiles":"CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016219322","spectrum_index":7448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10702949","exact_mass":325.205,"inchikey":"QNPNRSMUYWHWJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.213,"smiles":"CC(C)(C)c1cc(C(=NO)c2ccccc2)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016219323","spectrum_index":7449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Celgosivir","exact_mass":259.142,"inchikey":"HTJGLYIJVSDQAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.15,"smiles":"CCCC(=O)OC1CN2CCC(O)C2C(O)C1O","spectrum_id":"CCMSLIB00016219324","spectrum_index":7450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FURSULTIAMINE","exact_mass":398.145,"inchikey":"JTLXCMOFVBXEKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.153,"smiles":"CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N","spectrum_id":"CCMSLIB00016219325","spectrum_index":7451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ESMOLOL","exact_mass":295.178,"inchikey":"AQNDDEOPVVGCPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.186,"smiles":"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016219326","spectrum_index":7452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"skf-86002","exact_mass":297.073,"inchikey":"YOELZIQOLWZLQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.081,"smiles":"Fc1ccc(-c2c(-c3ccncc3)n3CCSc3n2)cc1","spectrum_id":"CCMSLIB00016219327","spectrum_index":7453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5723477","exact_mass":303.195,"inchikey":"HTHYHKLEFHPLHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.202,"smiles":"O=C1NCCCN1CCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016219328","spectrum_index":7454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dup-721","exact_mass":276.111,"inchikey":"POXUJOYUVLWPQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.119,"smiles":"CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016219330","spectrum_index":7455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solpecainol","exact_mass":301.167,"inchikey":"DQAFKLGCFBLEOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.175,"smiles":"CC(COc1ccccc1)NC(CO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016219331","spectrum_index":7456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENZNIDAZOLE","exact_mass":260.091,"inchikey":"CULUWZNBISUWAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.099,"smiles":"O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1","spectrum_id":"CCMSLIB00016219332","spectrum_index":7457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nosantine","exact_mass":278.174,"inchikey":"RSMDQPNZAPMDJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.182,"smiles":"CCCCCCC(C(C)O)n1cnc2c1[nH]cnc2=O","spectrum_id":"CCMSLIB00016219333","spectrum_index":7458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mavacamten","exact_mass":273.148,"inchikey":"RLCLASQCAPXVLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.156,"smiles":"CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1","spectrum_id":"CCMSLIB00016219334","spectrum_index":7459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piperidolate","exact_mass":323.189,"inchikey":"KTHVBAZBLKXIHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.196,"smiles":"CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1","spectrum_id":"CCMSLIB00016219335","spectrum_index":7460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anamorelin","exact_mass":546.332,"inchikey":"VQPFSIRUEPQQPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.34,"smiles":"CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016219336","spectrum_index":7461},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anamorelin","exact_mass":546.332,"inchikey":"VQPFSIRUEPQQPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.321,"smiles":"CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016219337","spectrum_index":7462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difenpiramide","exact_mass":288.126,"inchikey":"PWHROYKAGRUWDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.134,"smiles":"O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1","spectrum_id":"CCMSLIB00016219338","spectrum_index":7463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160574","exact_mass":315.102,"inchikey":"HAHLHNVHJIYOMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.11,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2)c1","spectrum_id":"CCMSLIB00016219339","spectrum_index":7464},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160574","exact_mass":315.102,"inchikey":"HAHLHNVHJIYOMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.092,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2)c1","spectrum_id":"CCMSLIB00016219340","spectrum_index":7465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FURSULTIAMINE","exact_mass":398.145,"inchikey":"JTLXCMOFVBXEKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.153,"smiles":"CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N","spectrum_id":"CCMSLIB00016219341","spectrum_index":7466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5723477","exact_mass":303.195,"inchikey":"HTHYHKLEFHPLHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"O=C1NCCCN1CCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016219342","spectrum_index":7467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ESMOLOL","exact_mass":295.179,"inchikey":"AQNDDEOPVVGCPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.186,"smiles":"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016219343","spectrum_index":7468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"skf-86002","exact_mass":297.074,"inchikey":"YOELZIQOLWZLQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.082,"smiles":"Fc1ccc(-c2c(-c3ccncc3)n3CCSc3n2)cc1","spectrum_id":"CCMSLIB00016219344","spectrum_index":7469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160574","exact_mass":315.103,"inchikey":"HAHLHNVHJIYOMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.11,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2)c1","spectrum_id":"CCMSLIB00016219345","spectrum_index":7470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dup-721","exact_mass":276.111,"inchikey":"POXUJOYUVLWPQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.119,"smiles":"CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016219346","spectrum_index":7471},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solpecainol","exact_mass":301.168,"inchikey":"DQAFKLGCFBLEOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.165,"smiles":"CC(COc1ccccc1)NC(CO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016219347","spectrum_index":7472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solpecainol","exact_mass":301.168,"inchikey":"DQAFKLGCFBLEOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"CC(COc1ccccc1)NC(CO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016219348","spectrum_index":7473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nosantine","exact_mass":278.174,"inchikey":"RSMDQPNZAPMDJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.182,"smiles":"CCCCCCC(C(C)O)n1cnc2c1[nH]cnc2=O","spectrum_id":"CCMSLIB00016219349","spectrum_index":7474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mavacamten","exact_mass":273.148,"inchikey":"RLCLASQCAPXVLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.155,"smiles":"CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1","spectrum_id":"CCMSLIB00016219350","spectrum_index":7475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piperidolate","exact_mass":323.188,"inchikey":"KTHVBAZBLKXIHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.196,"smiles":"CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1","spectrum_id":"CCMSLIB00016219351","spectrum_index":7476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anamorelin","exact_mass":546.332,"inchikey":"VQPFSIRUEPQQPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.34,"smiles":"CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016219352","spectrum_index":7477},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anamorelin","exact_mass":546.332,"inchikey":"VQPFSIRUEPQQPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.321,"smiles":"CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016219353","spectrum_index":7478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difenpiramide","exact_mass":288.126,"inchikey":"PWHROYKAGRUWDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.134,"smiles":"O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1","spectrum_id":"CCMSLIB00016219354","spectrum_index":7479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FURSULTIAMINE","exact_mass":398.145,"inchikey":"JTLXCMOFVBXEKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.153,"smiles":"CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N","spectrum_id":"CCMSLIB00016219355","spectrum_index":7480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5723477","exact_mass":303.195,"inchikey":"HTHYHKLEFHPLHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"O=C1NCCCN1CCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016219356","spectrum_index":7481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ESMOLOL","exact_mass":295.179,"inchikey":"AQNDDEOPVVGCPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.187,"smiles":"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016219357","spectrum_index":7482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"skf-86002","exact_mass":297.074,"inchikey":"YOELZIQOLWZLQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.081,"smiles":"Fc1ccc(-c2c(-c3ccncc3)n3CCSc3n2)cc1","spectrum_id":"CCMSLIB00016219358","spectrum_index":7483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mavacamten","exact_mass":273.148,"inchikey":"RLCLASQCAPXVLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.156,"smiles":"CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1","spectrum_id":"CCMSLIB00016219359","spectrum_index":7484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160574","exact_mass":315.103,"inchikey":"HAHLHNVHJIYOMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.111,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2)c1","spectrum_id":"CCMSLIB00016219360","spectrum_index":7485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dup-721","exact_mass":276.111,"inchikey":"POXUJOYUVLWPQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.119,"smiles":"CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016219361","spectrum_index":7486},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solpecainol","exact_mass":301.168,"inchikey":"DQAFKLGCFBLEOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.165,"smiles":"CC(COc1ccccc1)NC(CO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016219362","spectrum_index":7487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solpecainol","exact_mass":301.168,"inchikey":"DQAFKLGCFBLEOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"CC(COc1ccccc1)NC(CO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016219363","spectrum_index":7488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nosantine","exact_mass":278.174,"inchikey":"RSMDQPNZAPMDJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.182,"smiles":"CCCCCCC(C(C)O)n1cnc2c1[nH]cnc2=O","spectrum_id":"CCMSLIB00016219365","spectrum_index":7489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piperidolate","exact_mass":323.189,"inchikey":"KTHVBAZBLKXIHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.197,"smiles":"CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1","spectrum_id":"CCMSLIB00016219366","spectrum_index":7490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anamorelin","exact_mass":546.332,"inchikey":"VQPFSIRUEPQQPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.34,"smiles":"CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016219367","spectrum_index":7491},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anamorelin","exact_mass":546.332,"inchikey":"VQPFSIRUEPQQPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.321,"smiles":"CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016219368","spectrum_index":7492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difenpiramide","exact_mass":288.127,"inchikey":"PWHROYKAGRUWDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.135,"smiles":"O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1","spectrum_id":"CCMSLIB00016219369","spectrum_index":7493},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difenpiramide","exact_mass":288.127,"inchikey":"PWHROYKAGRUWDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.117,"smiles":"O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1","spectrum_id":"CCMSLIB00016219370","spectrum_index":7494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dihydro-beta-erythroidine","exact_mass":275.152,"inchikey":"ALSKYCOJJPXPFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.16,"smiles":"COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1","spectrum_id":"CCMSLIB00016219371","spectrum_index":7495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZALOXAN","exact_mass":331.189,"inchikey":"CDFTVVPIMLXJRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.197,"smiles":"O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1","spectrum_id":"CCMSLIB00016219372","spectrum_index":7496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MORPHERIDINE","exact_mass":346.225,"inchikey":"JDEDMCKQPKGSAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.233,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCN2CCOCC2)CC1","spectrum_id":"CCMSLIB00016219373","spectrum_index":7497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iberdomide","exact_mass":449.195,"inchikey":"IXZOHGPZAQLIBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.203,"smiles":"O=C1CCC(N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1","spectrum_id":"CCMSLIB00016219374","spectrum_index":7498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lerisetron","exact_mass":292.169,"inchikey":"PWWDCRQZITYKDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.176,"smiles":"c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1","spectrum_id":"CCMSLIB00016219375","spectrum_index":7499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Falipamil","exact_mass":428.231,"inchikey":"UUMGNNQOCVDZDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.239,"smiles":"COc1c(OC)cc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1","spectrum_id":"CCMSLIB00016219376","spectrum_index":7500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-41-8543","exact_mass":420.182,"inchikey":"AQYFUZRYBJBAGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.19,"smiles":"Nc1nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc(N)c1N1CCOCC1","spectrum_id":"CCMSLIB00016219377","spectrum_index":7501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N9WN9W54QJ","exact_mass":525.204,"inchikey":"RETOYYSEVCBIRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.212,"smiles":"CCn1cc(C2(c3nn(C)c(=O)o3)NC(c3ncc(-c4ncc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1","spectrum_id":"CCMSLIB00016219378","spectrum_index":7502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HEXOPRENALINE","exact_mass":420.226,"inchikey":"OXLZNBCNGJWPRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.234,"smiles":"Oc1c(O)cc(C(O)CNCCCCCCNCC(O)c2cc(O)c(O)cc2)cc1","spectrum_id":"CCMSLIB00016219379","spectrum_index":7503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"272769-49-0","exact_mass":286.179,"inchikey":"KXSIHXHEHABEJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.187,"smiles":"CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1","spectrum_id":"CCMSLIB00016219380","spectrum_index":7504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piromelatine","exact_mass":312.111,"inchikey":"PNTNBIHOAPJYDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.119,"smiles":"COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1","spectrum_id":"CCMSLIB00016219381","spectrum_index":7505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisolone","exact_mass":360.194,"inchikey":"OIGNJSKKLXVSLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.202,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016219382","spectrum_index":7506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"113777-33-6","exact_mass":386.22,"inchikey":"HCVRCHQFYYZPHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.228,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1","spectrum_id":"CCMSLIB00016219383","spectrum_index":7507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meglitinide","exact_mass":333.077,"inchikey":"SWLAMJPTOQZTAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.085,"smiles":"COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016219385","spectrum_index":7508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remeglurant","exact_mass":370.043,"inchikey":"TUYZYSNXXSTKQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.051,"smiles":"CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1","spectrum_id":"CCMSLIB00016219386","spectrum_index":7509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-88-4","exact_mass":314.043,"inchikey":"JJWJSIAJLBEMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.051,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016219387","spectrum_index":7510},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162793","exact_mass":378.136,"inchikey":"BOXKFCNPLLCOIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.126,"smiles":"CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC","spectrum_id":"CCMSLIB00016219388","spectrum_index":7511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162793","exact_mass":378.136,"inchikey":"BOXKFCNPLLCOIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.144,"smiles":"CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC","spectrum_id":"CCMSLIB00016219389","spectrum_index":7512},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALCLOMETASONE DIPROPIONATE","exact_mass":520.223,"inchikey":"DJHCCTTVDRAMEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.213,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016219390","spectrum_index":7513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALCLOMETASONE DIPROPIONATE","exact_mass":520.223,"inchikey":"DJHCCTTVDRAMEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.231,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016219391","spectrum_index":7514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4TW7R18VOJ","exact_mass":421.189,"inchikey":"BINJXYDNGPHRGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.197,"smiles":"CCc1c(CCOc2cc3c(cc2)C(CC(=O)O)CC3)nc(-c2ccc(OC)cc2)o1","spectrum_id":"CCMSLIB00016219392","spectrum_index":7515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZALOXAN","exact_mass":331.19,"inchikey":"CDFTVVPIMLXJRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.198,"smiles":"O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1","spectrum_id":"CCMSLIB00016219393","spectrum_index":7516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MORPHERIDINE","exact_mass":346.226,"inchikey":"JDEDMCKQPKGSAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.234,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCN2CCOCC2)CC1","spectrum_id":"CCMSLIB00016219394","spectrum_index":7517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iberdomide","exact_mass":449.196,"inchikey":"IXZOHGPZAQLIBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.203,"smiles":"O=C1CCC(N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1","spectrum_id":"CCMSLIB00016219395","spectrum_index":7518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lerisetron","exact_mass":292.169,"inchikey":"PWWDCRQZITYKDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.177,"smiles":"c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1","spectrum_id":"CCMSLIB00016219396","spectrum_index":7519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Falipamil","exact_mass":428.232,"inchikey":"UUMGNNQOCVDZDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.24,"smiles":"COc1c(OC)cc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1","spectrum_id":"CCMSLIB00016219397","spectrum_index":7520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-41-8543","exact_mass":420.183,"inchikey":"AQYFUZRYBJBAGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.19,"smiles":"Nc1nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc(N)c1N1CCOCC1","spectrum_id":"CCMSLIB00016219398","spectrum_index":7521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N9WN9W54QJ","exact_mass":525.204,"inchikey":"RETOYYSEVCBIRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.211,"smiles":"CCn1cc(C2(c3nn(C)c(=O)o3)NC(c3ncc(-c4ncc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1","spectrum_id":"CCMSLIB00016219399","spectrum_index":7522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HEXOPRENALINE","exact_mass":420.226,"inchikey":"OXLZNBCNGJWPRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.234,"smiles":"Oc1c(O)cc(C(O)CNCCCCCCNCC(O)c2cc(O)c(O)cc2)cc1","spectrum_id":"CCMSLIB00016219400","spectrum_index":7523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"272769-49-0","exact_mass":286.179,"inchikey":"KXSIHXHEHABEJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.187,"smiles":"CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1","spectrum_id":"CCMSLIB00016219401","spectrum_index":7524},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piromelatine","exact_mass":312.111,"inchikey":"PNTNBIHOAPJYDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.101,"smiles":"COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1","spectrum_id":"CCMSLIB00016219403","spectrum_index":7525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piromelatine","exact_mass":312.111,"inchikey":"PNTNBIHOAPJYDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.119,"smiles":"COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1","spectrum_id":"CCMSLIB00016219404","spectrum_index":7526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisolone","exact_mass":360.194,"inchikey":"OIGNJSKKLXVSLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.202,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016219405","spectrum_index":7527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"113777-33-6","exact_mass":386.222,"inchikey":"HCVRCHQFYYZPHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.23,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1","spectrum_id":"CCMSLIB00016219406","spectrum_index":7528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meglitinide","exact_mass":333.077,"inchikey":"SWLAMJPTOQZTAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.085,"smiles":"COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016219407","spectrum_index":7529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remeglurant","exact_mass":370.043,"inchikey":"TUYZYSNXXSTKQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.051,"smiles":"CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1","spectrum_id":"CCMSLIB00016219410","spectrum_index":7530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-88-4","exact_mass":314.043,"inchikey":"JJWJSIAJLBEMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.051,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016219412","spectrum_index":7531},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162793","exact_mass":378.137,"inchikey":"BOXKFCNPLLCOIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.127,"smiles":"CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC","spectrum_id":"CCMSLIB00016219414","spectrum_index":7532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162793","exact_mass":378.136,"inchikey":"BOXKFCNPLLCOIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.144,"smiles":"CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC","spectrum_id":"CCMSLIB00016219415","spectrum_index":7533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALCLOMETASONE DIPROPIONATE","exact_mass":520.224,"inchikey":"DJHCCTTVDRAMEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.231,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016219416","spectrum_index":7534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4TW7R18VOJ","exact_mass":421.19,"inchikey":"BINJXYDNGPHRGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.197,"smiles":"CCc1c(CCOc2cc3c(cc2)C(CC(=O)O)CC3)nc(-c2ccc(OC)cc2)o1","spectrum_id":"CCMSLIB00016219417","spectrum_index":7535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HEXOPRENALINE","exact_mass":420.227,"inchikey":"OXLZNBCNGJWPRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.235,"smiles":"Oc1c(O)cc(C(O)CNCCCCCCNCC(O)c2cc(O)c(O)cc2)cc1","spectrum_id":"CCMSLIB00016219418","spectrum_index":7536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dihydro-beta-erythroidine","exact_mass":275.152,"inchikey":"ALSKYCOJJPXPFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.16,"smiles":"COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1","spectrum_id":"CCMSLIB00016219419","spectrum_index":7537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MORPHERIDINE","exact_mass":346.226,"inchikey":"JDEDMCKQPKGSAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.234,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCN2CCOCC2)CC1","spectrum_id":"CCMSLIB00016219420","spectrum_index":7538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iberdomide","exact_mass":449.196,"inchikey":"IXZOHGPZAQLIBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.204,"smiles":"O=C1CCC(N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1","spectrum_id":"CCMSLIB00016219421","spectrum_index":7539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lerisetron","exact_mass":292.169,"inchikey":"PWWDCRQZITYKDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.177,"smiles":"c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1","spectrum_id":"CCMSLIB00016219422","spectrum_index":7540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Falipamil","exact_mass":428.232,"inchikey":"UUMGNNQOCVDZDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.24,"smiles":"COc1c(OC)cc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1","spectrum_id":"CCMSLIB00016219423","spectrum_index":7541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-41-8543","exact_mass":420.183,"inchikey":"AQYFUZRYBJBAGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.191,"smiles":"Nc1nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc(N)c1N1CCOCC1","spectrum_id":"CCMSLIB00016219424","spectrum_index":7542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N9WN9W54QJ","exact_mass":525.204,"inchikey":"RETOYYSEVCBIRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.212,"smiles":"CCn1cc(C2(c3nn(C)c(=O)o3)NC(c3ncc(-c4ncc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1","spectrum_id":"CCMSLIB00016219425","spectrum_index":7543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-88-4","exact_mass":314.043,"inchikey":"JJWJSIAJLBEMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.051,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016219426","spectrum_index":7544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"272769-49-0","exact_mass":286.18,"inchikey":"KXSIHXHEHABEJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.187,"smiles":"CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1","spectrum_id":"CCMSLIB00016219427","spectrum_index":7545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZALOXAN","exact_mass":331.19,"inchikey":"CDFTVVPIMLXJRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.198,"smiles":"O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1","spectrum_id":"CCMSLIB00016219428","spectrum_index":7546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piromelatine","exact_mass":312.111,"inchikey":"PNTNBIHOAPJYDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.119,"smiles":"COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1","spectrum_id":"CCMSLIB00016219429","spectrum_index":7547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisolone","exact_mass":360.194,"inchikey":"OIGNJSKKLXVSLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.202,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016219431","spectrum_index":7548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"113777-33-6","exact_mass":386.221,"inchikey":"HCVRCHQFYYZPHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.229,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1","spectrum_id":"CCMSLIB00016219433","spectrum_index":7549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meglitinide","exact_mass":333.077,"inchikey":"SWLAMJPTOQZTAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.085,"smiles":"COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016219434","spectrum_index":7550},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meglitinide","exact_mass":333.077,"inchikey":"SWLAMJPTOQZTAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.067,"smiles":"COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016219435","spectrum_index":7551},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meglitinide","exact_mass":333.077,"inchikey":"SWLAMJPTOQZTAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.074,"smiles":"COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016219436","spectrum_index":7552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remeglurant","exact_mass":370.043,"inchikey":"TUYZYSNXXSTKQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.051,"smiles":"CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1","spectrum_id":"CCMSLIB00016219437","spectrum_index":7553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta-AET","exact_mass":306.217,"inchikey":"OEVZKEVBDIDVOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.225,"smiles":"CC12CCC(O)CC1=CC(O)C1C2CCC2(C)C(O)CCC12","spectrum_id":"CCMSLIB00016219439","spectrum_index":7554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-Butaprost","exact_mass":408.287,"inchikey":"XRISENIKJUKIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.295,"smiles":"CCCC1(C(O)CC=CC2C(O)CC(=O)C2CCCCCCC(=O)OC)CCC1","spectrum_id":"CCMSLIB00016219440","spectrum_index":7555},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162793","exact_mass":378.137,"inchikey":"BOXKFCNPLLCOIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.127,"smiles":"CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC","spectrum_id":"CCMSLIB00016219441","spectrum_index":7556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162793","exact_mass":378.137,"inchikey":"BOXKFCNPLLCOIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.145,"smiles":"CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC","spectrum_id":"CCMSLIB00016219442","spectrum_index":7557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALCLOMETASONE DIPROPIONATE","exact_mass":520.223,"inchikey":"DJHCCTTVDRAMEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.23,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016219443","spectrum_index":7558},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALCLOMETASONE DIPROPIONATE","exact_mass":520.223,"inchikey":"DJHCCTTVDRAMEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.22,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016219444","spectrum_index":7559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4TW7R18VOJ","exact_mass":421.19,"inchikey":"BINJXYDNGPHRGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.198,"smiles":"CCc1c(CCOc2cc3c(cc2)C(CC(=O)O)CC3)nc(-c2ccc(OC)cc2)o1","spectrum_id":"CCMSLIB00016219445","spectrum_index":7560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amsacrine","exact_mass":393.115,"inchikey":"XCPGHVQEEXUHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.123,"smiles":"COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016219446","spectrum_index":7561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"enalapril","exact_mass":376.2,"inchikey":"GBXSMTUPTTWBMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.208,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016219447","spectrum_index":7562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIBF0775","exact_mass":494.27,"inchikey":"JGQSLTZPBLZNBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.278,"smiles":"CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2","spectrum_id":"CCMSLIB00016219448","spectrum_index":7563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bifonazole","exact_mass":310.147,"inchikey":"OCAPBUJLXMYKEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.155,"smiles":"c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1","spectrum_id":"CCMSLIB00016219449","spectrum_index":7564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxindanac","exact_mass":282.089,"inchikey":"XMTKXTUIUKKGIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.097,"smiles":"O=C(c1ccccc1)c1c(O)cc2c(c1)CCC2C(=O)O","spectrum_id":"CCMSLIB00016219450","spectrum_index":7565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121346-32-5","exact_mass":564.266,"inchikey":"GCVFQRRBTCHIPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.273,"smiles":"COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1","spectrum_id":"CCMSLIB00016219451","spectrum_index":7566},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.184,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016219452","spectrum_index":7567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.202,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016219453","spectrum_index":7568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Contezolid","exact_mass":408.105,"inchikey":"SULYVXZZUMRQAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.113,"smiles":"O=C1C=CN(c2c(F)cc(N3CC(CNc4nocc4)OC3=O)c(F)c2F)CC1","spectrum_id":"CCMSLIB00016219454","spectrum_index":7569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmutinib","exact_mass":486.183,"inchikey":"FDMQDKQUTRLUBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.191,"smiles":"C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1","spectrum_id":"CCMSLIB00016219456","spectrum_index":7570},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinolazepam","exact_mass":357.068,"inchikey":"XAXMYHMKTCNRRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.058,"smiles":"N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219458","spectrum_index":7571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinolazepam","exact_mass":357.068,"inchikey":"XAXMYHMKTCNRRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.076,"smiles":"N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219459","spectrum_index":7572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Kaerophyllin","exact_mass":368.126,"inchikey":"CSKOHFAJPKLSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.134,"smiles":"COc1c(OC)cc(C=C2C(=O)OCC2Cc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016219460","spectrum_index":7573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"91541-18-3","exact_mass":476.151,"inchikey":"ZAKKEARLDPTRLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.159,"smiles":"CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219461","spectrum_index":7574},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"91541-18-3","exact_mass":476.151,"inchikey":"ZAKKEARLDPTRLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.141,"smiles":"CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219462","spectrum_index":7575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SJ-3366","exact_mass":352.179,"inchikey":"BEMROAADXJFLBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.187,"smiles":"CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016219463","spectrum_index":7576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tamibarotene","exact_mass":351.184,"inchikey":"MUTNCGKQJGXKEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.192,"smiles":"CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2","spectrum_id":"CCMSLIB00016219464","spectrum_index":7577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016219465","spectrum_index":7578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amsacrine","exact_mass":393.115,"inchikey":"XCPGHVQEEXUHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.123,"smiles":"COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016219466","spectrum_index":7579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"enalapril","exact_mass":376.2,"inchikey":"GBXSMTUPTTWBMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.208,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016219467","spectrum_index":7580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bifonazole","exact_mass":310.147,"inchikey":"OCAPBUJLXMYKEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.155,"smiles":"c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1","spectrum_id":"CCMSLIB00016219468","spectrum_index":7581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxindanac","exact_mass":282.089,"inchikey":"XMTKXTUIUKKGIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.097,"smiles":"O=C(c1ccccc1)c1c(O)cc2c(c1)CCC2C(=O)O","spectrum_id":"CCMSLIB00016219469","spectrum_index":7582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Contezolid","exact_mass":408.104,"inchikey":"SULYVXZZUMRQAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.112,"smiles":"O=C1C=CN(c2c(F)cc(N3CC(CNc4nocc4)OC3=O)c(F)c2F)CC1","spectrum_id":"CCMSLIB00016219470","spectrum_index":7583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmutinib","exact_mass":486.183,"inchikey":"FDMQDKQUTRLUBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.191,"smiles":"C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1","spectrum_id":"CCMSLIB00016219471","spectrum_index":7584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIBF0775","exact_mass":494.27,"inchikey":"JGQSLTZPBLZNBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.278,"smiles":"CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2","spectrum_id":"CCMSLIB00016219472","spectrum_index":7585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinolazepam","exact_mass":357.068,"inchikey":"XAXMYHMKTCNRRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.075,"smiles":"N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219473","spectrum_index":7586},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinolazepam","exact_mass":357.068,"inchikey":"XAXMYHMKTCNRRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.057,"smiles":"N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219474","spectrum_index":7587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Kaerophyllin","exact_mass":368.126,"inchikey":"CSKOHFAJPKLSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.134,"smiles":"COc1c(OC)cc(C=C2C(=O)OCC2Cc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016219475","spectrum_index":7588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121346-32-5","exact_mass":564.266,"inchikey":"GCVFQRRBTCHIPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.274,"smiles":"COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1","spectrum_id":"CCMSLIB00016219476","spectrum_index":7589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"91541-18-3","exact_mass":476.151,"inchikey":"ZAKKEARLDPTRLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.158,"smiles":"CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219477","spectrum_index":7590},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"91541-18-3","exact_mass":476.151,"inchikey":"ZAKKEARLDPTRLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.14,"smiles":"CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219478","spectrum_index":7591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SJ-3366","exact_mass":352.179,"inchikey":"BEMROAADXJFLBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.186,"smiles":"CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016219479","spectrum_index":7592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amsacrine","exact_mass":393.115,"inchikey":"XCPGHVQEEXUHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.123,"smiles":"COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016219480","spectrum_index":7593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"enalapril","exact_mass":376.2,"inchikey":"GBXSMTUPTTWBMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.208,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016219481","spectrum_index":7594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmutinib","exact_mass":486.184,"inchikey":"FDMQDKQUTRLUBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.192,"smiles":"C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1","spectrum_id":"CCMSLIB00016219482","spectrum_index":7595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxindanac","exact_mass":282.09,"inchikey":"XMTKXTUIUKKGIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.097,"smiles":"O=C(c1ccccc1)c1c(O)cc2c(c1)CCC2C(=O)O","spectrum_id":"CCMSLIB00016219483","spectrum_index":7596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SJ-3366","exact_mass":352.179,"inchikey":"BEMROAADXJFLBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.187,"smiles":"CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016219484","spectrum_index":7597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016219485","spectrum_index":7598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Contezolid","exact_mass":408.105,"inchikey":"SULYVXZZUMRQAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.113,"smiles":"O=C1C=CN(c2c(F)cc(N3CC(CNc4nocc4)OC3=O)c(F)c2F)CC1","spectrum_id":"CCMSLIB00016219486","spectrum_index":7599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIBF0775","exact_mass":494.269,"inchikey":"JGQSLTZPBLZNBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.277,"smiles":"CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2","spectrum_id":"CCMSLIB00016219487","spectrum_index":7600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinolazepam","exact_mass":357.068,"inchikey":"XAXMYHMKTCNRRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.075,"smiles":"N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219488","spectrum_index":7601},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinolazepam","exact_mass":357.068,"inchikey":"XAXMYHMKTCNRRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.057,"smiles":"N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219489","spectrum_index":7602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bifonazole","exact_mass":310.147,"inchikey":"OCAPBUJLXMYKEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.155,"smiles":"c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1","spectrum_id":"CCMSLIB00016219490","spectrum_index":7603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Kaerophyllin","exact_mass":368.125,"inchikey":"CSKOHFAJPKLSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.133,"smiles":"COc1c(OC)cc(C=C2C(=O)OCC2Cc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016219491","spectrum_index":7604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121346-32-5","exact_mass":564.266,"inchikey":"GCVFQRRBTCHIPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.274,"smiles":"COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1","spectrum_id":"CCMSLIB00016219492","spectrum_index":7605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"91541-18-3","exact_mass":476.151,"inchikey":"ZAKKEARLDPTRLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.159,"smiles":"CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219493","spectrum_index":7606},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"91541-18-3","exact_mass":476.151,"inchikey":"ZAKKEARLDPTRLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.14,"smiles":"CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219494","spectrum_index":7607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pactimibe","exact_mass":416.304,"inchikey":"TXIIZHHIOHVWJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.312,"smiles":"CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21","spectrum_id":"CCMSLIB00016219495","spectrum_index":7608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-WRB543XRA8","exact_mass":565.126,"inchikey":"VHSPKQAESIGBIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.134,"smiles":"CCc1c(Cl)ccc(Oc2cccc(N(Cc3cc(OC(F)(F)C(F)F)ccc3)CC(O)C(F)(F)F)c2)c1","spectrum_id":"CCMSLIB00016219496","spectrum_index":7609},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aminopropylon","exact_mass":302.174,"inchikey":"UQNCVOXEVRELFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.164,"smiles":"Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016219497","spectrum_index":7610},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aminopropylon","exact_mass":302.174,"inchikey":"UQNCVOXEVRELFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.138,"smiles":"Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016219498","spectrum_index":7611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aminopropylon","exact_mass":302.174,"inchikey":"UQNCVOXEVRELFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.182,"smiles":"Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016219499","spectrum_index":7612},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-663749","exact_mass":532.136,"inchikey":"XRPBBDPLUJBGJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.126,"smiles":"COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1","spectrum_id":"CCMSLIB00016219500","spectrum_index":7613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-663749","exact_mass":532.136,"inchikey":"XRPBBDPLUJBGJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.144,"smiles":"COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1","spectrum_id":"CCMSLIB00016219501","spectrum_index":7614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SL-870495","exact_mass":527.276,"inchikey":"LPCUTEJHSDDQRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.284,"smiles":"CC(C)COc1ccccc1N(CCCCN(C)CCc1cnccc1)C(=O)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219502","spectrum_index":7615},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SL-870495","exact_mass":527.276,"inchikey":"LPCUTEJHSDDQRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.266,"smiles":"CC(C)COc1ccccc1N(CCCCN(C)CCc1cnccc1)C(=O)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219503","spectrum_index":7616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moguisteine","exact_mass":339.114,"inchikey":"WSYVIAQNTFPTBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.122,"smiles":"CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC","spectrum_id":"CCMSLIB00016219505","spectrum_index":7617},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moguisteine","exact_mass":339.114,"inchikey":"WSYVIAQNTFPTBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.104,"smiles":"CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC","spectrum_id":"CCMSLIB00016219506","spectrum_index":7618},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO 1016","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.075,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016219507","spectrum_index":7619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO 1016","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.093,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016219508","spectrum_index":7620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SL-870495","exact_mass":527.276,"inchikey":"LPCUTEJHSDDQRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.284,"smiles":"CC(C)COc1ccccc1N(CCCCN(C)CCc1cnccc1)C(=O)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219509","spectrum_index":7621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pactimibe","exact_mass":416.304,"inchikey":"TXIIZHHIOHVWJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.312,"smiles":"CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21","spectrum_id":"CCMSLIB00016219510","spectrum_index":7622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aminopropylon","exact_mass":302.174,"inchikey":"UQNCVOXEVRELFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.182,"smiles":"Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016219511","spectrum_index":7623},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-663749","exact_mass":532.136,"inchikey":"XRPBBDPLUJBGJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.126,"smiles":"COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1","spectrum_id":"CCMSLIB00016219512","spectrum_index":7624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-663749","exact_mass":532.136,"inchikey":"XRPBBDPLUJBGJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.144,"smiles":"COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1","spectrum_id":"CCMSLIB00016219513","spectrum_index":7625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moguisteine","exact_mass":339.114,"inchikey":"WSYVIAQNTFPTBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.122,"smiles":"CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC","spectrum_id":"CCMSLIB00016219514","spectrum_index":7626},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moguisteine","exact_mass":339.114,"inchikey":"WSYVIAQNTFPTBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.078,"smiles":"CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC","spectrum_id":"CCMSLIB00016219515","spectrum_index":7627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO 1016","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.093,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016219517","spectrum_index":7628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SL-870495","exact_mass":527.275,"inchikey":"LPCUTEJHSDDQRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.283,"smiles":"CC(C)COc1ccccc1N(CCCCN(C)CCc1cnccc1)C(=O)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219518","spectrum_index":7629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pactimibe","exact_mass":416.304,"inchikey":"TXIIZHHIOHVWJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.312,"smiles":"CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21","spectrum_id":"CCMSLIB00016219519","spectrum_index":7630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aminopropylon","exact_mass":302.174,"inchikey":"UQNCVOXEVRELFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.182,"smiles":"Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016219520","spectrum_index":7631},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aminopropylon","exact_mass":302.174,"inchikey":"UQNCVOXEVRELFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.164,"smiles":"Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016219521","spectrum_index":7632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-663749","exact_mass":532.135,"inchikey":"XRPBBDPLUJBGJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.143,"smiles":"COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1","spectrum_id":"CCMSLIB00016219522","spectrum_index":7633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moguisteine","exact_mass":339.114,"inchikey":"WSYVIAQNTFPTBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.121,"smiles":"CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC","spectrum_id":"CCMSLIB00016219523","spectrum_index":7634},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO 1016","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.074,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016219525","spectrum_index":7635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO 1016","exact_mass":507.085,"inchikey":"LIZCUFJOLZTAKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.093,"smiles":"O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O","spectrum_id":"CCMSLIB00016219526","spectrum_index":7636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Melagatran","exact_mass":429.238,"inchikey":"DKWNMCUOEDMMIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.245,"smiles":"N=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)cc1","spectrum_id":"CCMSLIB00016219527","spectrum_index":7637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"harringtonine","exact_mass":531.246,"inchikey":"HAVJATCHLFRDHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.254,"smiles":"COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016219528","spectrum_index":7638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3MU7EQ8FN4","exact_mass":385.059,"inchikey":"CPQCBGMVDITBNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.066,"smiles":"CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)c3cscc23)o1","spectrum_id":"CCMSLIB00016219529","spectrum_index":7639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9749811","exact_mass":331.156,"inchikey":"ZDAMCEAKEURWAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.164,"smiles":"CCOC(=O)CCc1nsnc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016219530","spectrum_index":7640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7794483","exact_mass":399.227,"inchikey":"IKQVBHDWLBYMGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.235,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCCC4)CC3)nc2c1","spectrum_id":"CCMSLIB00016219531","spectrum_index":7641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NC-2100","exact_mass":364.088,"inchikey":"AZKFGOQRYCSQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.096,"smiles":"O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1","spectrum_id":"CCMSLIB00016219532","spectrum_index":7642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":495.252,"inchikey":"BAAOYUCDQRXYAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.26,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)CC1","spectrum_id":"CCMSLIB00016219533","spectrum_index":7643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4101","exact_mass":493.191,"inchikey":"HKJOIWLYDJCTQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.199,"smiles":"Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2","spectrum_id":"CCMSLIB00016219534","spectrum_index":7644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid methyl ester","exact_mass":503.171,"inchikey":"WKMBALLEEVAXCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.178,"smiles":"COC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016219535","spectrum_index":7645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Almotriptan","exact_mass":335.167,"inchikey":"WKEMJKQOLOHJLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.175,"smiles":"CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2","spectrum_id":"CCMSLIB00016219536","spectrum_index":7646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163166","exact_mass":353.06,"inchikey":"BAJWLXGRNINICH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.068,"smiles":"NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016219538","spectrum_index":7647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-00446687","exact_mass":470.274,"inchikey":"WHPJOAUPIZDJNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.282,"smiles":"CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2c(F)cc(F)cc2)CC(C)C1(O)c1ccccc1","spectrum_id":"CCMSLIB00016219539","spectrum_index":7648},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.243,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.232,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016219540","spectrum_index":7649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.243,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.251,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016219541","spectrum_index":7650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resocortol","exact_mass":360.23,"inchikey":"HERCGHIBUWWDIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.238,"smiles":"CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016219542","spectrum_index":7651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flumethasone 21-acetate","exact_mass":452.201,"inchikey":"ISSQQUKLQJHHOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.209,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016219543","spectrum_index":7652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"purvalanol A","exact_mass":388.178,"inchikey":"PMXCMJLOPOFPBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.186,"smiles":"CC(C)C(CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1","spectrum_id":"CCMSLIB00016219544","spectrum_index":7653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"65492-83-3","exact_mass":347.119,"inchikey":"UTNZJYLQOHPHTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.127,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C","spectrum_id":"CCMSLIB00016219545","spectrum_index":7654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zidometacin","exact_mass":364.117,"inchikey":"DCXHLPGLBYHNMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.125,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(N=[N+]=[N-])cc1)c(C)c2CC(=O)O","spectrum_id":"CCMSLIB00016219547","spectrum_index":7655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flutoprazepam","exact_mass":342.093,"inchikey":"OFVXPDXXVSGEPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.101,"smiles":"O=C1CN=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CC1CC1","spectrum_id":"CCMSLIB00016219548","spectrum_index":7656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-16638","exact_mass":442.069,"inchikey":"RRUNJEUMTFLLDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.077,"smiles":"CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219549","spectrum_index":7657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crinecerfont","exact_mass":482.16,"inchikey":"IEAKXXNRGSLYTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.168,"smiles":"C#CCN(c1nc(-c2c(Cl)cc(OC)c(C)c2)c(C)s1)C(CC1CC1)c1cc(F)c(C)cc1","spectrum_id":"CCMSLIB00016219551","spectrum_index":7658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Melagatran","exact_mass":429.238,"inchikey":"DKWNMCUOEDMMIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.246,"smiles":"N=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)cc1","spectrum_id":"CCMSLIB00016219552","spectrum_index":7659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"harringtonine","exact_mass":531.247,"inchikey":"HAVJATCHLFRDHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.255,"smiles":"COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016219553","spectrum_index":7660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Almotriptan","exact_mass":335.167,"inchikey":"WKEMJKQOLOHJLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.175,"smiles":"CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2","spectrum_id":"CCMSLIB00016219554","spectrum_index":7661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3MU7EQ8FN4","exact_mass":385.059,"inchikey":"CPQCBGMVDITBNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.067,"smiles":"CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)c3cscc23)o1","spectrum_id":"CCMSLIB00016219555","spectrum_index":7662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9749811","exact_mass":331.157,"inchikey":"ZDAMCEAKEURWAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.165,"smiles":"CCOC(=O)CCc1nsnc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016219556","spectrum_index":7663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7794483","exact_mass":399.227,"inchikey":"IKQVBHDWLBYMGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.235,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCCC4)CC3)nc2c1","spectrum_id":"CCMSLIB00016219557","spectrum_index":7664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":495.252,"inchikey":"BAAOYUCDQRXYAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.26,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)CC1","spectrum_id":"CCMSLIB00016219558","spectrum_index":7665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zidometacin","exact_mass":364.117,"inchikey":"DCXHLPGLBYHNMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.125,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(N=[N+]=[N-])cc1)c(C)c2CC(=O)O","spectrum_id":"CCMSLIB00016219559","spectrum_index":7666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid methyl ester","exact_mass":503.171,"inchikey":"WKMBALLEEVAXCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.179,"smiles":"COC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016219560","spectrum_index":7667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crinecerfont","exact_mass":482.16,"inchikey":"IEAKXXNRGSLYTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.168,"smiles":"C#CCN(c1nc(-c2c(Cl)cc(OC)c(C)c2)c(C)s1)C(CC1CC1)c1cc(F)c(C)cc1","spectrum_id":"CCMSLIB00016219561","spectrum_index":7668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163166","exact_mass":353.06,"inchikey":"BAJWLXGRNINICH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.068,"smiles":"NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016219562","spectrum_index":7669},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163166","exact_mass":353.06,"inchikey":"BAJWLXGRNINICH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.05,"smiles":"NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016219563","spectrum_index":7670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NC-2100","exact_mass":364.088,"inchikey":"AZKFGOQRYCSQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.096,"smiles":"O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1","spectrum_id":"CCMSLIB00016219564","spectrum_index":7671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-00446687","exact_mass":470.275,"inchikey":"WHPJOAUPIZDJNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.283,"smiles":"CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2c(F)cc(F)cc2)CC(C)C1(O)c1ccccc1","spectrum_id":"CCMSLIB00016219565","spectrum_index":7672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.249,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016219566","spectrum_index":7673},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.242,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.231,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016219567","spectrum_index":7674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resocortol","exact_mass":360.23,"inchikey":"HERCGHIBUWWDIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.238,"smiles":"CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016219568","spectrum_index":7675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flumethasone 21-acetate","exact_mass":452.201,"inchikey":"ISSQQUKLQJHHOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.209,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016219569","spectrum_index":7676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"purvalanol A","exact_mass":388.178,"inchikey":"PMXCMJLOPOFPBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.186,"smiles":"CC(C)C(CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1","spectrum_id":"CCMSLIB00016219570","spectrum_index":7677},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"65492-83-3","exact_mass":347.119,"inchikey":"UTNZJYLQOHPHTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.109,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C","spectrum_id":"CCMSLIB00016219571","spectrum_index":7678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"65492-83-3","exact_mass":347.119,"inchikey":"UTNZJYLQOHPHTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.127,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C","spectrum_id":"CCMSLIB00016219572","spectrum_index":7679},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4101","exact_mass":493.189,"inchikey":"HKJOIWLYDJCTQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.179,"smiles":"Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2","spectrum_id":"CCMSLIB00016219573","spectrum_index":7680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4101","exact_mass":493.189,"inchikey":"HKJOIWLYDJCTQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.197,"smiles":"Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2","spectrum_id":"CCMSLIB00016219574","spectrum_index":7681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flutoprazepam","exact_mass":342.094,"inchikey":"OFVXPDXXVSGEPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.102,"smiles":"O=C1CN=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CC1CC1","spectrum_id":"CCMSLIB00016219575","spectrum_index":7682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-16638","exact_mass":442.069,"inchikey":"RRUNJEUMTFLLDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.077,"smiles":"CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219576","spectrum_index":7683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Melagatran","exact_mass":429.238,"inchikey":"DKWNMCUOEDMMIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.246,"smiles":"N=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)cc1","spectrum_id":"CCMSLIB00016219578","spectrum_index":7684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"harringtonine","exact_mass":531.247,"inchikey":"HAVJATCHLFRDHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.255,"smiles":"COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016219579","spectrum_index":7685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Almotriptan","exact_mass":335.167,"inchikey":"WKEMJKQOLOHJLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.175,"smiles":"CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2","spectrum_id":"CCMSLIB00016219580","spectrum_index":7686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3MU7EQ8FN4","exact_mass":385.06,"inchikey":"CPQCBGMVDITBNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.068,"smiles":"CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)c3cscc23)o1","spectrum_id":"CCMSLIB00016219581","spectrum_index":7687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9749811","exact_mass":331.158,"inchikey":"ZDAMCEAKEURWAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.165,"smiles":"CCOC(=O)CCc1nsnc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016219582","spectrum_index":7688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7794483","exact_mass":399.227,"inchikey":"IKQVBHDWLBYMGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.235,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCCC4)CC3)nc2c1","spectrum_id":"CCMSLIB00016219583","spectrum_index":7689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":495.253,"inchikey":"BAAOYUCDQRXYAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.261,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)CC1","spectrum_id":"CCMSLIB00016219584","spectrum_index":7690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zidometacin","exact_mass":364.117,"inchikey":"DCXHLPGLBYHNMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.125,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(N=[N+]=[N-])cc1)c(C)c2CC(=O)O","spectrum_id":"CCMSLIB00016219585","spectrum_index":7691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4101","exact_mass":493.191,"inchikey":"HKJOIWLYDJCTQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.199,"smiles":"Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2","spectrum_id":"CCMSLIB00016219586","spectrum_index":7692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid methyl ester","exact_mass":503.171,"inchikey":"WKMBALLEEVAXCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.179,"smiles":"COC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016219587","spectrum_index":7693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crinecerfont","exact_mass":482.16,"inchikey":"IEAKXXNRGSLYTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.168,"smiles":"C#CCN(c1nc(-c2c(Cl)cc(OC)c(C)c2)c(C)s1)C(CC1CC1)c1cc(F)c(C)cc1","spectrum_id":"CCMSLIB00016219588","spectrum_index":7694},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163166","exact_mass":353.06,"inchikey":"BAJWLXGRNINICH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.05,"smiles":"NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016219589","spectrum_index":7695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163166","exact_mass":353.06,"inchikey":"BAJWLXGRNINICH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.068,"smiles":"NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016219590","spectrum_index":7696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NC-2100","exact_mass":364.089,"inchikey":"AZKFGOQRYCSQPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.097,"smiles":"O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1","spectrum_id":"CCMSLIB00016219591","spectrum_index":7697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-00446687","exact_mass":470.275,"inchikey":"WHPJOAUPIZDJNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.283,"smiles":"CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2c(F)cc(F)cc2)CC(C)C1(O)c1ccccc1","spectrum_id":"CCMSLIB00016219592","spectrum_index":7698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.243,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.251,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016219593","spectrum_index":7699},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162421","exact_mass":553.243,"inchikey":"HBXMSJLNXYLVTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.233,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016219594","spectrum_index":7700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resocortol","exact_mass":360.23,"inchikey":"HERCGHIBUWWDIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.238,"smiles":"CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016219595","spectrum_index":7701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flumethasone 21-acetate","exact_mass":452.201,"inchikey":"ISSQQUKLQJHHOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.209,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016219596","spectrum_index":7702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"purvalanol A","exact_mass":388.178,"inchikey":"PMXCMJLOPOFPBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.186,"smiles":"CC(C)C(CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1","spectrum_id":"CCMSLIB00016219597","spectrum_index":7703},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"65492-83-3","exact_mass":347.119,"inchikey":"UTNZJYLQOHPHTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.109,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C","spectrum_id":"CCMSLIB00016219598","spectrum_index":7704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"65492-83-3","exact_mass":347.119,"inchikey":"UTNZJYLQOHPHTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.127,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C","spectrum_id":"CCMSLIB00016219599","spectrum_index":7705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flutoprazepam","exact_mass":342.094,"inchikey":"OFVXPDXXVSGEPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.102,"smiles":"O=C1CN=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CC1CC1","spectrum_id":"CCMSLIB00016219600","spectrum_index":7706},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-16638","exact_mass":442.069,"inchikey":"RRUNJEUMTFLLDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.059,"smiles":"CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219601","spectrum_index":7707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-16638","exact_mass":442.069,"inchikey":"RRUNJEUMTFLLDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.077,"smiles":"CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016219602","spectrum_index":7708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfametomidine","exact_mass":294.079,"inchikey":"QKLSCPPJEVXONT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.087,"smiles":"COc1nc(C)nc(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016219603","spectrum_index":7709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rodocaine","exact_mass":320.166,"inchikey":"ICLIXBRUSBYXEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.174,"smiles":"Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1","spectrum_id":"CCMSLIB00016219604","spectrum_index":7710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"desipramine","exact_mass":266.178,"inchikey":"HCYAFALTSJYZDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.186,"smiles":"CNCCCN1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016219605","spectrum_index":7711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid","exact_mass":332.068,"inchikey":"YKGGGCXBWXHKIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.076,"smiles":"O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016219606","spectrum_index":7712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mexafylline","exact_mass":274.143,"inchikey":"ZYAHJRHHDCHNMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.151,"smiles":"Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1","spectrum_id":"CCMSLIB00016219607","spectrum_index":7713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirodavir","exact_mass":369.205,"inchikey":"KCHIOGFOPPOUJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.213,"smiles":"CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016219608","spectrum_index":7714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorprothixene","exact_mass":315.085,"inchikey":"WSPOMRSOLSGNFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.093,"smiles":"CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016219609","spectrum_index":7715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tioxamast","exact_mass":306.067,"inchikey":"ROVWYOFNUFLLNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.075,"smiles":"CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1","spectrum_id":"CCMSLIB00016219610","spectrum_index":7716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162769","exact_mass":322.055,"inchikey":"HOQPGPJYFOGIHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.063,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscn2)c1","spectrum_id":"CCMSLIB00016219611","spectrum_index":7717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfametomidine","exact_mass":294.079,"inchikey":"QKLSCPPJEVXONT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.086,"smiles":"COc1nc(C)nc(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016219612","spectrum_index":7718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rodocaine","exact_mass":320.166,"inchikey":"ICLIXBRUSBYXEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.174,"smiles":"Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1","spectrum_id":"CCMSLIB00016219613","spectrum_index":7719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid","exact_mass":332.069,"inchikey":"YKGGGCXBWXHKIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.077,"smiles":"O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016219614","spectrum_index":7720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tioxamast","exact_mass":306.067,"inchikey":"ROVWYOFNUFLLNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.075,"smiles":"CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1","spectrum_id":"CCMSLIB00016219615","spectrum_index":7721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162769","exact_mass":322.054,"inchikey":"HOQPGPJYFOGIHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.062,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscn2)c1","spectrum_id":"CCMSLIB00016219616","spectrum_index":7722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mexafylline","exact_mass":274.143,"inchikey":"ZYAHJRHHDCHNMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.151,"smiles":"Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1","spectrum_id":"CCMSLIB00016219617","spectrum_index":7723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirodavir","exact_mass":369.206,"inchikey":"KCHIOGFOPPOUJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.214,"smiles":"CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016219618","spectrum_index":7724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorprothixene","exact_mass":315.085,"inchikey":"WSPOMRSOLSGNFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.093,"smiles":"CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016219619","spectrum_index":7725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maxacalcitol","exact_mass":418.307,"inchikey":"DTXXSJZBSTYZKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.315,"smiles":"C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O)CC1O","spectrum_id":"CCMSLIB00016219620","spectrum_index":7726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfametomidine","exact_mass":294.079,"inchikey":"QKLSCPPJEVXONT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.087,"smiles":"COc1nc(C)nc(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016219621","spectrum_index":7727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid","exact_mass":332.069,"inchikey":"YKGGGCXBWXHKIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.077,"smiles":"O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016219622","spectrum_index":7728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rodocaine","exact_mass":320.166,"inchikey":"ICLIXBRUSBYXEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.174,"smiles":"Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1","spectrum_id":"CCMSLIB00016219623","spectrum_index":7729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mexafylline","exact_mass":274.143,"inchikey":"ZYAHJRHHDCHNMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.151,"smiles":"Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1","spectrum_id":"CCMSLIB00016219624","spectrum_index":7730},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirodavir","exact_mass":369.205,"inchikey":"KCHIOGFOPPOUJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.195,"smiles":"CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016219625","spectrum_index":7731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirodavir","exact_mass":369.206,"inchikey":"KCHIOGFOPPOUJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.214,"smiles":"CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016219626","spectrum_index":7732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorprothixene","exact_mass":315.085,"inchikey":"WSPOMRSOLSGNFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.093,"smiles":"CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016219627","spectrum_index":7733},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tioxamast","exact_mass":306.068,"inchikey":"ROVWYOFNUFLLNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.057,"smiles":"CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1","spectrum_id":"CCMSLIB00016219628","spectrum_index":7734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tioxamast","exact_mass":306.068,"inchikey":"ROVWYOFNUFLLNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.076,"smiles":"CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1","spectrum_id":"CCMSLIB00016219629","spectrum_index":7735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pyroxamide","exact_mass":265.142,"inchikey":"PTJGLFIIZFVFJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.15,"smiles":"O=C(CCCCCCC(=O)Nc1cnccc1)NO","spectrum_id":"CCMSLIB00016219630","spectrum_index":7736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JDTic","exact_mass":465.3,"inchikey":"ZLVXBBHTMQJRSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.307,"smiles":"CC(C)C(CN1CCC(C)(c2cc(O)ccc2)C(C)C1)NC(=O)C1Cc2c(cc(O)cc2)CN1","spectrum_id":"CCMSLIB00016219631","spectrum_index":7737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"120165-51-7","exact_mass":377.087,"inchikey":"IKIAJUVGDUYASS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.095,"smiles":"Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C","spectrum_id":"CCMSLIB00016219632","spectrum_index":7738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-Dithiodinicotinic acid","exact_mass":307.993,"inchikey":"GSASOFRDSIKDSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.001,"smiles":"O=C(O)c1cnc(SSc2ncc(C(=O)O)cc2)cc1","spectrum_id":"CCMSLIB00016219633","spectrum_index":7739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"levocabastine","exact_mass":420.221,"inchikey":"ZCGOMHNNNFPNMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.229,"smiles":"CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016219634","spectrum_index":7740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chlorsulfaquinoxaline","exact_mass":334.029,"inchikey":"CTSNHMQGVWXIEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.037,"smiles":"Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1","spectrum_id":"CCMSLIB00016219635","spectrum_index":7741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162386","exact_mass":291.198,"inchikey":"QMTVTICJRCJOFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.206,"smiles":"CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1","spectrum_id":"CCMSLIB00016219636","spectrum_index":7742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avitriptan","exact_mass":458.21,"inchikey":"WRZVGHXUPBWIOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.218,"smiles":"CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1","spectrum_id":"CCMSLIB00016219637","spectrum_index":7743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfamethazine","exact_mass":278.083,"inchikey":"ASWVTGNCAZCNNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.091,"smiles":"Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1","spectrum_id":"CCMSLIB00016219638","spectrum_index":7744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL31094","exact_mass":423.143,"inchikey":"RYAFHDHSVVCELZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.151,"smiles":"C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1","spectrum_id":"CCMSLIB00016219639","spectrum_index":7745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro 23-0364","exact_mass":336.078,"inchikey":"BKRBQMJIWKNKJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.086,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Cl)c3ccccc3-n2cn1","spectrum_id":"CCMSLIB00016219640","spectrum_index":7746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIDOGREL","exact_mass":366.119,"inchikey":"GLLPUTYLZIKEGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.127,"smiles":"O=C(O)CCCCON=C(c1cnccc1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219641","spectrum_index":7747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-538158","exact_mass":309.102,"inchikey":"JLUPGSPHOGFEOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.11,"smiles":"CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O","spectrum_id":"CCMSLIB00016219642","spectrum_index":7748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-983970","exact_mass":518.195,"inchikey":"RANYIWAZSQWERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.202,"smiles":"NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2","spectrum_id":"CCMSLIB00016219643","spectrum_index":7749},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-983970","exact_mass":518.195,"inchikey":"RANYIWAZSQWERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.184,"smiles":"NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2","spectrum_id":"CCMSLIB00016219644","spectrum_index":7750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tamoxifen","exact_mass":371.225,"inchikey":"NKANXQFJJICGDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.233,"smiles":"CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016219645","spectrum_index":7751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pyroxamide","exact_mass":265.143,"inchikey":"PTJGLFIIZFVFJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.151,"smiles":"O=C(CCCCCCC(=O)Nc1cnccc1)NO","spectrum_id":"CCMSLIB00016219646","spectrum_index":7752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JDTic","exact_mass":465.299,"inchikey":"ZLVXBBHTMQJRSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.307,"smiles":"CC(C)C(CN1CCC(C)(c2cc(O)ccc2)C(C)C1)NC(=O)C1Cc2c(cc(O)cc2)CN1","spectrum_id":"CCMSLIB00016219647","spectrum_index":7753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"120165-51-7","exact_mass":377.087,"inchikey":"IKIAJUVGDUYASS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.095,"smiles":"Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C","spectrum_id":"CCMSLIB00016219648","spectrum_index":7754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-Dithiodinicotinic acid","exact_mass":307.993,"inchikey":"GSASOFRDSIKDSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.0,"smiles":"O=C(O)c1cnc(SSc2ncc(C(=O)O)cc2)cc1","spectrum_id":"CCMSLIB00016219649","spectrum_index":7755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"levocabastine","exact_mass":420.222,"inchikey":"ZCGOMHNNNFPNMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.23,"smiles":"CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016219650","spectrum_index":7756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chlorsulfaquinoxaline","exact_mass":334.029,"inchikey":"CTSNHMQGVWXIEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.037,"smiles":"Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1","spectrum_id":"CCMSLIB00016219651","spectrum_index":7757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162386","exact_mass":291.199,"inchikey":"QMTVTICJRCJOFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.206,"smiles":"CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1","spectrum_id":"CCMSLIB00016219652","spectrum_index":7758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIDOGREL","exact_mass":366.12,"inchikey":"GLLPUTYLZIKEGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.128,"smiles":"O=C(O)CCCCON=C(c1cnccc1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219653","spectrum_index":7759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-538158","exact_mass":309.101,"inchikey":"JLUPGSPHOGFEOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.109,"smiles":"CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O","spectrum_id":"CCMSLIB00016219654","spectrum_index":7760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avitriptan","exact_mass":458.21,"inchikey":"WRZVGHXUPBWIOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.218,"smiles":"CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1","spectrum_id":"CCMSLIB00016219655","spectrum_index":7761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL31094","exact_mass":423.144,"inchikey":"RYAFHDHSVVCELZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.151,"smiles":"C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1","spectrum_id":"CCMSLIB00016219656","spectrum_index":7762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro 23-0364","exact_mass":336.078,"inchikey":"BKRBQMJIWKNKJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.086,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Cl)c3ccccc3-n2cn1","spectrum_id":"CCMSLIB00016219657","spectrum_index":7763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-983970","exact_mass":518.194,"inchikey":"RANYIWAZSQWERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.202,"smiles":"NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2","spectrum_id":"CCMSLIB00016219658","spectrum_index":7764},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-983970","exact_mass":518.194,"inchikey":"RANYIWAZSQWERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.184,"smiles":"NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2","spectrum_id":"CCMSLIB00016219659","spectrum_index":7765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tamoxifen","exact_mass":371.225,"inchikey":"NKANXQFJJICGDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.233,"smiles":"CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016219660","spectrum_index":7766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pyroxamide","exact_mass":265.143,"inchikey":"PTJGLFIIZFVFJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.15,"smiles":"O=C(CCCCCCC(=O)Nc1cnccc1)NO","spectrum_id":"CCMSLIB00016219661","spectrum_index":7767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JDTic","exact_mass":465.299,"inchikey":"ZLVXBBHTMQJRSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.307,"smiles":"CC(C)C(CN1CCC(C)(c2cc(O)ccc2)C(C)C1)NC(=O)C1Cc2c(cc(O)cc2)CN1","spectrum_id":"CCMSLIB00016219662","spectrum_index":7768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"120165-51-7","exact_mass":377.087,"inchikey":"IKIAJUVGDUYASS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.095,"smiles":"Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C","spectrum_id":"CCMSLIB00016219663","spectrum_index":7769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6,6'-Dithiodinicotinic acid","exact_mass":307.993,"inchikey":"GSASOFRDSIKDSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.0,"smiles":"O=C(O)c1cnc(SSc2ncc(C(=O)O)cc2)cc1","spectrum_id":"CCMSLIB00016219664","spectrum_index":7770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"levocabastine","exact_mass":420.222,"inchikey":"ZCGOMHNNNFPNMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.23,"smiles":"CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1","spectrum_id":"CCMSLIB00016219665","spectrum_index":7771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chlorsulfaquinoxaline","exact_mass":334.029,"inchikey":"CTSNHMQGVWXIEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.037,"smiles":"Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1","spectrum_id":"CCMSLIB00016219666","spectrum_index":7772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162386","exact_mass":291.199,"inchikey":"QMTVTICJRCJOFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.207,"smiles":"CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1","spectrum_id":"CCMSLIB00016219667","spectrum_index":7773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIDOGREL","exact_mass":366.12,"inchikey":"GLLPUTYLZIKEGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.127,"smiles":"O=C(O)CCCCON=C(c1cnccc1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219668","spectrum_index":7774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-538158","exact_mass":309.102,"inchikey":"JLUPGSPHOGFEOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.11,"smiles":"CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O","spectrum_id":"CCMSLIB00016219669","spectrum_index":7775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avitriptan","exact_mass":458.211,"inchikey":"WRZVGHXUPBWIOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.218,"smiles":"CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1","spectrum_id":"CCMSLIB00016219670","spectrum_index":7776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL31094","exact_mass":423.144,"inchikey":"RYAFHDHSVVCELZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.151,"smiles":"C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1","spectrum_id":"CCMSLIB00016219671","spectrum_index":7777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro 23-0364","exact_mass":336.078,"inchikey":"BKRBQMJIWKNKJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.086,"smiles":"NC(=O)c1c2CN=C(c3ccccc3Cl)c3ccccc3-n2cn1","spectrum_id":"CCMSLIB00016219673","spectrum_index":7778},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-983970","exact_mass":518.194,"inchikey":"RANYIWAZSQWERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.184,"smiles":"NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2","spectrum_id":"CCMSLIB00016219674","spectrum_index":7779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-983970","exact_mass":518.194,"inchikey":"RANYIWAZSQWERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.202,"smiles":"NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2","spectrum_id":"CCMSLIB00016219675","spectrum_index":7780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tamoxifen","exact_mass":371.225,"inchikey":"NKANXQFJJICGDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.233,"smiles":"CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016219676","spectrum_index":7781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mepindolol","exact_mass":262.168,"inchikey":"NXWGWUVGUSFQJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.176,"smiles":"Cc1cc2c(cccc2OCC(O)CNC(C)C)[nH]1","spectrum_id":"CCMSLIB00016219677","spectrum_index":7782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"luteolin","exact_mass":286.048,"inchikey":"IQPNAANSBPBGFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.055,"smiles":"O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00016219678","spectrum_index":7783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lonafarnib","exact_mass":636.051,"inchikey":"DHMTURDWPRKSOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":637.058,"smiles":"NC(=O)N1CCC(CC(=O)N2CCC(C3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1","spectrum_id":"CCMSLIB00016219679","spectrum_index":7784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC627046","exact_mass":295.128,"inchikey":"WVGPGNPCZPYCLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.136,"smiles":"CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016219680","spectrum_index":7785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"metrizamide","exact_mass":788.853,"inchikey":"BAQCROVBDNBEEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":789.861,"smiles":"CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c1I","spectrum_id":"CCMSLIB00016219681","spectrum_index":7786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ramixotidine","exact_mass":335.131,"inchikey":"HIVRCMFJEMKPDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.139,"smiles":"CN(C)Cc1ccc(CSCCNC(=O)c2c[n+]([O-])ccc2)o1","spectrum_id":"CCMSLIB00016219682","spectrum_index":7787},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADL-5859","exact_mass":392.205,"inchikey":"OPIKUXLJQFYMSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.195,"smiles":"CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1","spectrum_id":"CCMSLIB00016219683","spectrum_index":7788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrathiazine","exact_mass":296.135,"inchikey":"KJKJUXGEMYCCJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.143,"smiles":"c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1","spectrum_id":"CCMSLIB00016219684","spectrum_index":7789},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.136,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.125,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016219685","spectrum_index":7790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.136,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.143,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016219686","spectrum_index":7791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bervastatin","exact_mass":466.22,"inchikey":"ZADJRRFMOOACHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.227,"smiles":"CCOC(=O)CC(O)CC(O)C=CC1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2","spectrum_id":"CCMSLIB00016219687","spectrum_index":7792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ramixotidine","exact_mass":335.131,"inchikey":"HIVRCMFJEMKPDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.139,"smiles":"CN(C)Cc1ccc(CSCCNC(=O)c2c[n+]([O-])ccc2)o1","spectrum_id":"CCMSLIB00016219688","spectrum_index":7793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrathiazine","exact_mass":296.135,"inchikey":"KJKJUXGEMYCCJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.143,"smiles":"c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1","spectrum_id":"CCMSLIB00016219689","spectrum_index":7794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lonafarnib","exact_mass":636.05,"inchikey":"DHMTURDWPRKSOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":637.058,"smiles":"NC(=O)N1CCC(CC(=O)N2CCC(C3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1","spectrum_id":"CCMSLIB00016219690","spectrum_index":7795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC627046","exact_mass":295.128,"inchikey":"WVGPGNPCZPYCLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.136,"smiles":"CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016219691","spectrum_index":7796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"metrizamide","exact_mass":788.854,"inchikey":"BAQCROVBDNBEEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":789.861,"smiles":"CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c1I","spectrum_id":"CCMSLIB00016219692","spectrum_index":7797},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.135,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.125,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016219693","spectrum_index":7798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.135,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.143,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016219694","spectrum_index":7799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glemanserin","exact_mass":295.194,"inchikey":"AXNGJCOYCMDPQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219695","spectrum_index":7800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apadoline","exact_mass":395.203,"inchikey":"KXMAIWXPZGQNCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.211,"smiles":"CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1","spectrum_id":"CCMSLIB00016219696","spectrum_index":7801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NNC45-0781","exact_mass":415.215,"inchikey":"FEVZKAOFFCUDLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.223,"smiles":"Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2","spectrum_id":"CCMSLIB00016219697","spectrum_index":7802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZACONAZOLE","exact_mass":299.023,"inchikey":"AKNQMEBLVAMSNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.03,"smiles":"Clc1cc(Cl)c(C2(Cn3cncn3)OCCO2)cc1","spectrum_id":"CCMSLIB00016219698","spectrum_index":7803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1100318-47-5","exact_mass":495.038,"inchikey":"LUUMLYXKTPBTQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.046,"smiles":"Cc1cc(NS(=O)(=O)c2cc(C(F)(F)F)c(Cl)cc2)c(C(=O)c2c3cc[nH]c3ncn2)nc1","spectrum_id":"CCMSLIB00016219699","spectrum_index":7804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163013","exact_mass":316.098,"inchikey":"VJANJQCCUILZNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.106,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccn2)c1","spectrum_id":"CCMSLIB00016219700","spectrum_index":7805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METOSERPATE","exact_mass":428.232,"inchikey":"FPGCYQVKNKEGRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.24,"smiles":"COC(=O)C1C2CC3c4c(CCN3CC2CC(OC)C1OC)c1c(cc(OC)cc1)[nH]4","spectrum_id":"CCMSLIB00016219701","spectrum_index":7806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHDILAZINE","exact_mass":296.135,"inchikey":"HTMIBDQKFHUPSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.143,"smiles":"CN1CCC(CN2c3ccccc3Sc3ccccc32)C1","spectrum_id":"CCMSLIB00016219702","spectrum_index":7807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gualenic acid","exact_mass":278.097,"inchikey":"VIZXMHCBZLGUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.105,"smiles":"Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1","spectrum_id":"CCMSLIB00016219703","spectrum_index":7808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163196","exact_mass":303.22,"inchikey":"YRMWSCZGZCAHJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.228,"smiles":"CCCNCC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016219704","spectrum_index":7809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.269,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.277,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016219705","spectrum_index":7810},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.269,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.259,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016219706","spectrum_index":7811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIMETHYLCOLCHICINIC ACID","exact_mass":343.145,"inchikey":"IRVWPZRYDQROLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.152,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(N)c1cc(=O)c(O)ccc1-2","spectrum_id":"CCMSLIB00016219707","spectrum_index":7812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glemanserin","exact_mass":295.194,"inchikey":"AXNGJCOYCMDPQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219708","spectrum_index":7813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METOSERPATE","exact_mass":428.236,"inchikey":"FPGCYQVKNKEGRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.244,"smiles":"COC(=O)C1C2CC3c4c(CCN3CC2CC(OC)C1OC)c1c(cc(OC)cc1)[nH]4","spectrum_id":"CCMSLIB00016219709","spectrum_index":7814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gualenic acid","exact_mass":278.095,"inchikey":"VIZXMHCBZLGUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.103,"smiles":"Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1","spectrum_id":"CCMSLIB00016219710","spectrum_index":7815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apadoline","exact_mass":395.208,"inchikey":"KXMAIWXPZGQNCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.216,"smiles":"CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1","spectrum_id":"CCMSLIB00016219711","spectrum_index":7816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NNC45-0781","exact_mass":415.22,"inchikey":"FEVZKAOFFCUDLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.228,"smiles":"Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2","spectrum_id":"CCMSLIB00016219712","spectrum_index":7817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZACONAZOLE","exact_mass":299.023,"inchikey":"AKNQMEBLVAMSNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.031,"smiles":"Clc1cc(Cl)c(C2(Cn3cncn3)OCCO2)cc1","spectrum_id":"CCMSLIB00016219713","spectrum_index":7818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1100318-47-5","exact_mass":495.041,"inchikey":"LUUMLYXKTPBTQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.049,"smiles":"Cc1cc(NS(=O)(=O)c2cc(C(F)(F)F)c(Cl)cc2)c(C(=O)c2c3cc[nH]c3ncn2)nc1","spectrum_id":"CCMSLIB00016219714","spectrum_index":7819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHDILAZINE","exact_mass":296.135,"inchikey":"HTMIBDQKFHUPSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.143,"smiles":"CN1CCC(CN2c3ccccc3Sc3ccccc32)C1","spectrum_id":"CCMSLIB00016219715","spectrum_index":7820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163196","exact_mass":303.22,"inchikey":"YRMWSCZGZCAHJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.228,"smiles":"CCCNCC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016219716","spectrum_index":7821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.269,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.277,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016219717","spectrum_index":7822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glemanserin","exact_mass":295.194,"inchikey":"AXNGJCOYCMDPQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219718","spectrum_index":7823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METOSERPATE","exact_mass":428.231,"inchikey":"FPGCYQVKNKEGRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.239,"smiles":"COC(=O)C1C2CC3c4c(CCN3CC2CC(OC)C1OC)c1c(cc(OC)cc1)[nH]4","spectrum_id":"CCMSLIB00016219719","spectrum_index":7824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apadoline","exact_mass":395.204,"inchikey":"KXMAIWXPZGQNCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.212,"smiles":"CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1","spectrum_id":"CCMSLIB00016219720","spectrum_index":7825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NNC45-0781","exact_mass":415.215,"inchikey":"FEVZKAOFFCUDLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.223,"smiles":"Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2","spectrum_id":"CCMSLIB00016219721","spectrum_index":7826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZACONAZOLE","exact_mass":299.023,"inchikey":"AKNQMEBLVAMSNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.031,"smiles":"Clc1cc(Cl)c(C2(Cn3cncn3)OCCO2)cc1","spectrum_id":"CCMSLIB00016219722","spectrum_index":7827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1100318-47-5","exact_mass":495.039,"inchikey":"LUUMLYXKTPBTQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.046,"smiles":"Cc1cc(NS(=O)(=O)c2cc(C(F)(F)F)c(Cl)cc2)c(C(=O)c2c3cc[nH]c3ncn2)nc1","spectrum_id":"CCMSLIB00016219723","spectrum_index":7828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163013","exact_mass":316.098,"inchikey":"VJANJQCCUILZNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.106,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccn2)c1","spectrum_id":"CCMSLIB00016219724","spectrum_index":7829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iopamidol","exact_mass":776.846,"inchikey":"XQZXYNRDCRIARQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":777.854,"smiles":"CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I","spectrum_id":"CCMSLIB00016219725","spectrum_index":7830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIMETHYLCOLCHICINIC ACID","exact_mass":343.142,"inchikey":"IRVWPZRYDQROLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.15,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(N)c1cc(=O)c(O)ccc1-2","spectrum_id":"CCMSLIB00016219726","spectrum_index":7831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gualenic acid","exact_mass":278.097,"inchikey":"VIZXMHCBZLGUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.105,"smiles":"Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1","spectrum_id":"CCMSLIB00016219727","spectrum_index":7832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHDILAZINE","exact_mass":296.135,"inchikey":"HTMIBDQKFHUPSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.143,"smiles":"CN1CCC(CN2c3ccccc3Sc3ccccc32)C1","spectrum_id":"CCMSLIB00016219728","spectrum_index":7833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163196","exact_mass":303.22,"inchikey":"YRMWSCZGZCAHJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.228,"smiles":"CCCNCC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016219729","spectrum_index":7834},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amenamevir","exact_mass":482.162,"inchikey":"MNHNIVNAFBSLLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.152,"smiles":"Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016219730","spectrum_index":7835},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163004","exact_mass":592.143,"inchikey":"FEZYPXFAUJADME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":615.133,"smiles":"CCOC(=O)Cc1cc(Cl)c(Oc2c(NS(=O)(=O)c3ccccc3OC)cc(C(=O)NC(C)(C)C)cc2)cc1F","spectrum_id":"CCMSLIB00016219731","spectrum_index":7836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163004","exact_mass":592.143,"inchikey":"FEZYPXFAUJADME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":593.151,"smiles":"CCOC(=O)Cc1cc(Cl)c(Oc2c(NS(=O)(=O)c3ccccc3OC)cc(C(=O)NC(C)(C)C)cc2)cc1F","spectrum_id":"CCMSLIB00016219732","spectrum_index":7837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcimycin","exact_mass":523.269,"inchikey":"HIYAVKIYRIFSCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.277,"smiles":"CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2","spectrum_id":"CCMSLIB00016219733","spectrum_index":7838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5046","exact_mass":444.139,"inchikey":"UJINBEQCDMOAHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.147,"smiles":"OC(Cc1ncc(CC2(C(F)(F)F)CC2)[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F","spectrum_id":"CCMSLIB00016219734","spectrum_index":7839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DESERPIDINE","exact_mass":578.263,"inchikey":"CVBMAZKKCSYWQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.271,"smiles":"COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1ccccc1[nH]4","spectrum_id":"CCMSLIB00016219735","spectrum_index":7840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MRZ-99030","exact_mass":289.143,"inchikey":"SHAXSXUDZJSSCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.151,"smiles":"CC(C)(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016219736","spectrum_index":7841},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICI 89406","exact_mass":354.169,"inchikey":"HTLWRKRZKFAAAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.159,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016219737","spectrum_index":7842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICI 89406","exact_mass":354.169,"inchikey":"HTLWRKRZKFAAAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.177,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016219738","spectrum_index":7843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulazepam","exact_mass":300.049,"inchikey":"MWGWTOPCKLQYEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.057,"smiles":"CN1C(=S)CN=C(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219739","spectrum_index":7844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160594","exact_mass":321.059,"inchikey":"VTOXVPRIXAQQSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.067,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscc2)c1","spectrum_id":"CCMSLIB00016219740","spectrum_index":7845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICI 89406","exact_mass":354.17,"inchikey":"HTLWRKRZKFAAAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.178,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016219741","spectrum_index":7846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5046","exact_mass":444.139,"inchikey":"UJINBEQCDMOAHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.147,"smiles":"OC(Cc1ncc(CC2(C(F)(F)F)CC2)[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F","spectrum_id":"CCMSLIB00016219742","spectrum_index":7847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DESERPIDINE","exact_mass":578.266,"inchikey":"CVBMAZKKCSYWQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.274,"smiles":"COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1ccccc1[nH]4","spectrum_id":"CCMSLIB00016219743","spectrum_index":7848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulazepam","exact_mass":300.049,"inchikey":"MWGWTOPCKLQYEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.057,"smiles":"CN1C(=S)CN=C(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219744","spectrum_index":7849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MRZ-99030","exact_mass":289.143,"inchikey":"SHAXSXUDZJSSCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.151,"smiles":"CC(C)(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016219745","spectrum_index":7850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160594","exact_mass":321.06,"inchikey":"VTOXVPRIXAQQSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.068,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscc2)c1","spectrum_id":"CCMSLIB00016219746","spectrum_index":7851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5046","exact_mass":444.139,"inchikey":"UJINBEQCDMOAHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.147,"smiles":"OC(Cc1ncc(CC2(C(F)(F)F)CC2)[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F","spectrum_id":"CCMSLIB00016219747","spectrum_index":7852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DESERPIDINE","exact_mass":578.263,"inchikey":"CVBMAZKKCSYWQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.271,"smiles":"COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1ccccc1[nH]4","spectrum_id":"CCMSLIB00016219748","spectrum_index":7853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MRZ-99030","exact_mass":289.142,"inchikey":"SHAXSXUDZJSSCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.15,"smiles":"CC(C)(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016219749","spectrum_index":7854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICI 89406","exact_mass":354.169,"inchikey":"HTLWRKRZKFAAAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.177,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016219750","spectrum_index":7855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulazepam","exact_mass":300.049,"inchikey":"MWGWTOPCKLQYEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.057,"smiles":"CN1C(=S)CN=C(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219752","spectrum_index":7856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160594","exact_mass":321.059,"inchikey":"VTOXVPRIXAQQSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.067,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscc2)c1","spectrum_id":"CCMSLIB00016219753","spectrum_index":7857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gidazepam","exact_mass":386.038,"inchikey":"XLGCMZLSEXRBSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.045,"smiles":"NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2","spectrum_id":"CCMSLIB00016219754","spectrum_index":7858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CNS-5161","exact_mass":351.063,"inchikey":"JHVHEDNLONERHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.071,"smiles":"CSc1cccc(N(C)C(N)=Nc2c(Cl)ccc(SC)c2)c1","spectrum_id":"CCMSLIB00016219755","spectrum_index":7859},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piberaline","exact_mass":281.152,"inchikey":"TZFUBYYADABEAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.142,"smiles":"O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219756","spectrum_index":7860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piberaline","exact_mass":281.152,"inchikey":"TZFUBYYADABEAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.16,"smiles":"O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219757","spectrum_index":7861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Articaine","exact_mass":284.119,"inchikey":"QTGIAADRBBLJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.127,"smiles":"CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C","spectrum_id":"CCMSLIB00016219758","spectrum_index":7862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linezolid","exact_mass":337.144,"inchikey":"TYZROVQLWOKYKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.152,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016219759","spectrum_index":7863},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Topiramate-13C6","exact_mass":339.099,"inchikey":"KJADKKWYZYXHBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.089,"smiles":"CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1","spectrum_id":"CCMSLIB00016219760","spectrum_index":7864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Topiramate-13C6","exact_mass":339.099,"inchikey":"KJADKKWYZYXHBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.107,"smiles":"CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1","spectrum_id":"CCMSLIB00016219761","spectrum_index":7865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Depramine","exact_mass":278.178,"inchikey":"AFBYHZACPPSJKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.186,"smiles":"CN(C)CCCN1c2ccccc2C=Cc2ccccc21","spectrum_id":"CCMSLIB00016219762","spectrum_index":7866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piberaline","exact_mass":281.153,"inchikey":"TZFUBYYADABEAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.161,"smiles":"O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219763","spectrum_index":7867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Articaine","exact_mass":284.12,"inchikey":"QTGIAADRBBLJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.128,"smiles":"CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C","spectrum_id":"CCMSLIB00016219764","spectrum_index":7868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gidazepam","exact_mass":386.037,"inchikey":"XLGCMZLSEXRBSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.045,"smiles":"NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2","spectrum_id":"CCMSLIB00016219765","spectrum_index":7869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CNS-5161","exact_mass":351.063,"inchikey":"JHVHEDNLONERHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.071,"smiles":"CSc1cccc(N(C)C(N)=Nc2c(Cl)ccc(SC)c2)c1","spectrum_id":"CCMSLIB00016219766","spectrum_index":7870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Depramine","exact_mass":278.178,"inchikey":"AFBYHZACPPSJKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.186,"smiles":"CN(C)CCCN1c2ccccc2C=Cc2ccccc21","spectrum_id":"CCMSLIB00016219767","spectrum_index":7871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gidazepam","exact_mass":386.038,"inchikey":"XLGCMZLSEXRBSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.045,"smiles":"NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2","spectrum_id":"CCMSLIB00016219768","spectrum_index":7872},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piberaline","exact_mass":281.153,"inchikey":"TZFUBYYADABEAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.143,"smiles":"O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219769","spectrum_index":7873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piberaline","exact_mass":281.153,"inchikey":"TZFUBYYADABEAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.161,"smiles":"O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219770","spectrum_index":7874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Articaine","exact_mass":284.12,"inchikey":"QTGIAADRBBLJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.128,"smiles":"CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C","spectrum_id":"CCMSLIB00016219771","spectrum_index":7875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Depramine","exact_mass":278.178,"inchikey":"AFBYHZACPPSJKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.186,"smiles":"CN(C)CCCN1c2ccccc2C=Cc2ccccc21","spectrum_id":"CCMSLIB00016219772","spectrum_index":7876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propoxycaine","exact_mass":294.195,"inchikey":"CAJIGINSTLKQMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.203,"smiles":"CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1","spectrum_id":"CCMSLIB00016219773","spectrum_index":7877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfapyrazole","exact_mass":328.1,"inchikey":"MTERSQYMYBGZTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.107,"smiles":"Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016219774","spectrum_index":7878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AGN-201904","exact_mass":559.108,"inchikey":"PPCGSVWOZKNPCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.116,"smiles":"COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1","spectrum_id":"CCMSLIB00016219775","spectrum_index":7879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mci-225","exact_mass":328.116,"inchikey":"FVIVKIGLBDRWNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.124,"smiles":"Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1","spectrum_id":"CCMSLIB00016219776","spectrum_index":7880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL234221","exact_mass":394.133,"inchikey":"VPEWGOQNZXKRFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.141,"smiles":"OC1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)C1","spectrum_id":"CCMSLIB00016219777","spectrum_index":7881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufuralol","exact_mass":261.173,"inchikey":"SSEBTPPFLLCUMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.181,"smiles":"CCc1c2oc(C(O)CNC(C)(C)C)cc2ccc1","spectrum_id":"CCMSLIB00016219778","spectrum_index":7882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zibotentan","exact_mass":424.095,"inchikey":"FJHHZXWJVIEFGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.103,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1","spectrum_id":"CCMSLIB00016219779","spectrum_index":7883},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zibotentan","exact_mass":424.095,"inchikey":"FJHHZXWJVIEFGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.085,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1","spectrum_id":"CCMSLIB00016219780","spectrum_index":7884},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defosfamide","exact_mass":340.027,"inchikey":"FQWNGSKQHPNIQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.017,"smiles":"O=P(NCCCO)(OCCCl)N(CCCl)CCCl","spectrum_id":"CCMSLIB00016219781","spectrum_index":7885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defosfamide","exact_mass":340.027,"inchikey":"FQWNGSKQHPNIQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.035,"smiles":"O=P(NCCCO)(OCCCl)N(CCCl)CCCl","spectrum_id":"CCMSLIB00016219782","spectrum_index":7886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BDM-31343","exact_mass":302.084,"inchikey":"SSTGJZVDCOEUFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.092,"smiles":"N#CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1","spectrum_id":"CCMSLIB00016219783","spectrum_index":7887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NCX899","exact_mass":479.227,"inchikey":"YGMKQTIZFBBSRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.235,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]","spectrum_id":"CCMSLIB00016219784","spectrum_index":7888},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NCX899","exact_mass":479.227,"inchikey":"YGMKQTIZFBBSRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.217,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]","spectrum_id":"CCMSLIB00016219785","spectrum_index":7889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LU-302146","exact_mass":362.163,"inchikey":"IUOKTIGWXRJRIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.171,"smiles":"Cc1cc(C)nc(OC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)n1","spectrum_id":"CCMSLIB00016219786","spectrum_index":7890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sapacitabine","exact_mass":490.315,"inchikey":"LBGFKUUHOPIEMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.323,"smiles":"CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2C#N)cc1","spectrum_id":"CCMSLIB00016219787","spectrum_index":7891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PSI-697","exact_mass":367.098,"inchikey":"DIEPFYNZGUUVHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.105,"smiles":"O=C(O)c1c2ccc3c(CCCC3)c2nc(Cc2ccc(Cl)cc2)c1O","spectrum_id":"CCMSLIB00016219788","spectrum_index":7892},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PSI-697","exact_mass":367.098,"inchikey":"DIEPFYNZGUUVHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.087,"smiles":"O=C(O)c1c2ccc3c(CCCC3)c2nc(Cc2ccc(Cl)cc2)c1O","spectrum_id":"CCMSLIB00016219789","spectrum_index":7893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"protirelin","exact_mass":362.171,"inchikey":"XNSAINXGIQZQOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.179,"smiles":"NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1","spectrum_id":"CCMSLIB00016219790","spectrum_index":7894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"protirelin","exact_mass":362.17,"inchikey":"XNSAINXGIQZQOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.178,"smiles":"NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1","spectrum_id":"CCMSLIB00016219791","spectrum_index":7895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propoxycaine","exact_mass":294.194,"inchikey":"CAJIGINSTLKQMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.202,"smiles":"CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1","spectrum_id":"CCMSLIB00016219792","spectrum_index":7896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfapyrazole","exact_mass":328.099,"inchikey":"MTERSQYMYBGZTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.107,"smiles":"Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016219793","spectrum_index":7897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AGN-201904","exact_mass":559.107,"inchikey":"PPCGSVWOZKNPCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.115,"smiles":"COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1","spectrum_id":"CCMSLIB00016219794","spectrum_index":7898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BDM-31343","exact_mass":302.084,"inchikey":"SSTGJZVDCOEUFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.092,"smiles":"N#CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1","spectrum_id":"CCMSLIB00016219795","spectrum_index":7899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mci-225","exact_mass":328.116,"inchikey":"FVIVKIGLBDRWNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.124,"smiles":"Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1","spectrum_id":"CCMSLIB00016219796","spectrum_index":7900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL234221","exact_mass":394.133,"inchikey":"VPEWGOQNZXKRFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.141,"smiles":"OC1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)C1","spectrum_id":"CCMSLIB00016219797","spectrum_index":7901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NCX899","exact_mass":479.227,"inchikey":"YGMKQTIZFBBSRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.235,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]","spectrum_id":"CCMSLIB00016219798","spectrum_index":7902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zibotentan","exact_mass":424.095,"inchikey":"FJHHZXWJVIEFGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.103,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1","spectrum_id":"CCMSLIB00016219799","spectrum_index":7903},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zibotentan","exact_mass":424.096,"inchikey":"FJHHZXWJVIEFGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.086,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1","spectrum_id":"CCMSLIB00016219800","spectrum_index":7904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufuralol","exact_mass":261.173,"inchikey":"SSEBTPPFLLCUMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.181,"smiles":"CCc1c2oc(C(O)CNC(C)(C)C)cc2ccc1","spectrum_id":"CCMSLIB00016219801","spectrum_index":7905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LU-302146","exact_mass":362.163,"inchikey":"IUOKTIGWXRJRIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.171,"smiles":"Cc1cc(C)nc(OC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)n1","spectrum_id":"CCMSLIB00016219802","spectrum_index":7906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PSI-697","exact_mass":367.097,"inchikey":"DIEPFYNZGUUVHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.105,"smiles":"O=C(O)c1c2ccc3c(CCCC3)c2nc(Cc2ccc(Cl)cc2)c1O","spectrum_id":"CCMSLIB00016219803","spectrum_index":7907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"protirelin","exact_mass":362.17,"inchikey":"XNSAINXGIQZQOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.178,"smiles":"NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1","spectrum_id":"CCMSLIB00016219804","spectrum_index":7908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propoxycaine","exact_mass":294.195,"inchikey":"CAJIGINSTLKQMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.202,"smiles":"CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1","spectrum_id":"CCMSLIB00016219805","spectrum_index":7909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AGN-201904","exact_mass":559.109,"inchikey":"PPCGSVWOZKNPCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.116,"smiles":"COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1","spectrum_id":"CCMSLIB00016219806","spectrum_index":7910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mci-225","exact_mass":328.116,"inchikey":"FVIVKIGLBDRWNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.124,"smiles":"Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1","spectrum_id":"CCMSLIB00016219807","spectrum_index":7911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL234221","exact_mass":394.133,"inchikey":"VPEWGOQNZXKRFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.141,"smiles":"OC1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)C1","spectrum_id":"CCMSLIB00016219808","spectrum_index":7912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sapacitabine","exact_mass":490.316,"inchikey":"LBGFKUUHOPIEMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.324,"smiles":"CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2C#N)cc1","spectrum_id":"CCMSLIB00016219809","spectrum_index":7913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zibotentan","exact_mass":424.095,"inchikey":"FJHHZXWJVIEFGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.103,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1","spectrum_id":"CCMSLIB00016219810","spectrum_index":7914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufuralol","exact_mass":261.173,"inchikey":"SSEBTPPFLLCUMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.181,"smiles":"CCc1c2oc(C(O)CNC(C)(C)C)cc2ccc1","spectrum_id":"CCMSLIB00016219812","spectrum_index":7915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defosfamide","exact_mass":340.028,"inchikey":"FQWNGSKQHPNIQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.036,"smiles":"O=P(NCCCO)(OCCCl)N(CCCl)CCCl","spectrum_id":"CCMSLIB00016219813","spectrum_index":7916},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defosfamide","exact_mass":340.028,"inchikey":"FQWNGSKQHPNIQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.018,"smiles":"O=P(NCCCO)(OCCCl)N(CCCl)CCCl","spectrum_id":"CCMSLIB00016219814","spectrum_index":7917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BDM-31343","exact_mass":302.084,"inchikey":"SSTGJZVDCOEUFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.091,"smiles":"N#CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1","spectrum_id":"CCMSLIB00016219815","spectrum_index":7918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NCX899","exact_mass":479.227,"inchikey":"YGMKQTIZFBBSRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.235,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]","spectrum_id":"CCMSLIB00016219816","spectrum_index":7919},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NCX899","exact_mass":479.227,"inchikey":"YGMKQTIZFBBSRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.217,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]","spectrum_id":"CCMSLIB00016219817","spectrum_index":7920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LU-302146","exact_mass":362.163,"inchikey":"IUOKTIGWXRJRIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.171,"smiles":"Cc1cc(C)nc(OC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)n1","spectrum_id":"CCMSLIB00016219818","spectrum_index":7921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PSI-697","exact_mass":367.097,"inchikey":"DIEPFYNZGUUVHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.105,"smiles":"O=C(O)c1c2ccc3c(CCCC3)c2nc(Cc2ccc(Cl)cc2)c1O","spectrum_id":"CCMSLIB00016219819","spectrum_index":7922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terguride","exact_mass":340.227,"inchikey":"JOAHPSVPXZTVEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.235,"smiles":"CCN(CC)C(=O)NC1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1","spectrum_id":"CCMSLIB00016219820","spectrum_index":7923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"126320-77-2","exact_mass":287.145,"inchikey":"WTTIBCHOELPGFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.153,"smiles":"CC(C)=CCN1Cc2c3c(ccc2)nc(S)n3CC1C","spectrum_id":"CCMSLIB00016219822","spectrum_index":7924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLINAFLOXACIN","exact_mass":365.094,"inchikey":"QGPKADBNRMWEQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.102,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1","spectrum_id":"CCMSLIB00016219823","spectrum_index":7925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iclaprim","exact_mass":354.17,"inchikey":"HWJPWWYTGBZDEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.177,"smiles":"COc1c(OC)c2c(C=CC(C3CC3)O2)c(Cc2cnc(N)nc2N)c1","spectrum_id":"CCMSLIB00016219824","spectrum_index":7926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levcromakalim","exact_mass":286.132,"inchikey":"TVZCRIROJQEVOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.139,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2=O)C1O","spectrum_id":"CCMSLIB00016219825","spectrum_index":7927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NCGC00014399","exact_mass":317.178,"inchikey":"XJDKPLZUXCIMIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.186,"smiles":"O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc12","spectrum_id":"CCMSLIB00016219826","spectrum_index":7928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AFN-1252","exact_mass":375.158,"inchikey":"QXTWSUQCXCWEHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.166,"smiles":"Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12","spectrum_id":"CCMSLIB00016219827","spectrum_index":7929},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW-114","exact_mass":365.072,"inchikey":"HWKQYGBAAMKHDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.069,"smiles":"O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C=C1","spectrum_id":"CCMSLIB00016219828","spectrum_index":7930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW-114","exact_mass":365.072,"inchikey":"HWKQYGBAAMKHDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.08,"smiles":"O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C=C1","spectrum_id":"CCMSLIB00016219829","spectrum_index":7931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"518021-63-1","exact_mass":323.011,"inchikey":"BXQIAYMIOWYCGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.019,"smiles":"Cc1cc(C(=O)O)c(NC(=O)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016219830","spectrum_index":7932},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"518021-63-1","exact_mass":323.011,"inchikey":"BXQIAYMIOWYCGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.009,"smiles":"Cc1cc(C(=O)O)c(NC(=O)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016219831","spectrum_index":7933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLINAFLOXACIN","exact_mass":365.095,"inchikey":"QGPKADBNRMWEQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.103,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1","spectrum_id":"CCMSLIB00016219832","spectrum_index":7934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terguride","exact_mass":340.227,"inchikey":"JOAHPSVPXZTVEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.235,"smiles":"CCN(CC)C(=O)NC1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1","spectrum_id":"CCMSLIB00016219833","spectrum_index":7935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NCGC00014399","exact_mass":317.178,"inchikey":"XJDKPLZUXCIMIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.186,"smiles":"O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc12","spectrum_id":"CCMSLIB00016219834","spectrum_index":7936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AFN-1252","exact_mass":375.158,"inchikey":"QXTWSUQCXCWEHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.166,"smiles":"Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12","spectrum_id":"CCMSLIB00016219835","spectrum_index":7937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levcromakalim","exact_mass":286.132,"inchikey":"TVZCRIROJQEVOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.14,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2=O)C1O","spectrum_id":"CCMSLIB00016219836","spectrum_index":7938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terguride","exact_mass":340.227,"inchikey":"JOAHPSVPXZTVEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.234,"smiles":"CCN(CC)C(=O)NC1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1","spectrum_id":"CCMSLIB00016219837","spectrum_index":7939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AFN-1252","exact_mass":375.158,"inchikey":"QXTWSUQCXCWEHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.166,"smiles":"Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12","spectrum_id":"CCMSLIB00016219838","spectrum_index":7940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLINAFLOXACIN","exact_mass":365.094,"inchikey":"QGPKADBNRMWEQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.102,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1","spectrum_id":"CCMSLIB00016219839","spectrum_index":7941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levcromakalim","exact_mass":286.132,"inchikey":"TVZCRIROJQEVOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.139,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2=O)C1O","spectrum_id":"CCMSLIB00016219840","spectrum_index":7942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NCGC00014399","exact_mass":317.178,"inchikey":"XJDKPLZUXCIMIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.186,"smiles":"O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc12","spectrum_id":"CCMSLIB00016219841","spectrum_index":7943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW-114","exact_mass":365.072,"inchikey":"HWKQYGBAAMKHDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.08,"smiles":"O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C=C1","spectrum_id":"CCMSLIB00016219842","spectrum_index":7944},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW-114","exact_mass":365.072,"inchikey":"HWKQYGBAAMKHDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.069,"smiles":"O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C=C1","spectrum_id":"CCMSLIB00016219843","spectrum_index":7945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"518021-63-1","exact_mass":323.012,"inchikey":"BXQIAYMIOWYCGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.019,"smiles":"Cc1cc(C(=O)O)c(NC(=O)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016219844","spectrum_index":7946},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"518021-63-1","exact_mass":323.012,"inchikey":"BXQIAYMIOWYCGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.009,"smiles":"Cc1cc(C(=O)O)c(NC(=O)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016219845","spectrum_index":7947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(1-butyl-piperidin-4-yl)-1,3-dihydro-benzimidazol-2-one","exact_mass":273.184,"inchikey":"VMQJSWQUKLAPAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.192,"smiles":"CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1","spectrum_id":"CCMSLIB00016219846","spectrum_index":7948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicafenine","exact_mass":446.115,"inchikey":"XHMFPDMOPBXSDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.123,"smiles":"O=C(NCCOC(=O)c1ccccc1Nc1c2ccc(Cl)cc2ncc1)c1cnccc1","spectrum_id":"CCMSLIB00016219847","spectrum_index":7949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":376.086,"inchikey":"INJPEINGXBVKEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.094,"smiles":"Fc1cc2c(cc1)SC(Cn1ccnc1)C2OCc1c(F)cccc1F","spectrum_id":"CCMSLIB00016219848","spectrum_index":7950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163003","exact_mass":346.088,"inchikey":"CEQHRMRPFZXHAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.096,"smiles":"CN1C(=O)CN2CCOC2(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219849","spectrum_index":7951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-1482160","exact_mass":334.07,"inchikey":"BJEMSIVBBUBXMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.077,"smiles":"CN1C(=O)CCC1C(=O)NCc1c(Cl)c(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219850","spectrum_index":7952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgs-9896","exact_mass":295.051,"inchikey":"QCBUAKLOWCOUCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.059,"smiles":"O=c1c2c([nH]n1-c1ccc(Cl)cc1)c1ccccc1nc2","spectrum_id":"CCMSLIB00016219851","spectrum_index":7953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(1-butyl-piperidin-4-yl)-1,3-dihydro-benzimidazol-2-one","exact_mass":273.185,"inchikey":"VMQJSWQUKLAPAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.192,"smiles":"CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1","spectrum_id":"CCMSLIB00016219852","spectrum_index":7954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicafenine","exact_mass":446.114,"inchikey":"XHMFPDMOPBXSDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.122,"smiles":"O=C(NCCOC(=O)c1ccccc1Nc1c2ccc(Cl)cc2ncc1)c1cnccc1","spectrum_id":"CCMSLIB00016219853","spectrum_index":7955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":376.086,"inchikey":"INJPEINGXBVKEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.094,"smiles":"Fc1cc2c(cc1)SC(Cn1ccnc1)C2OCc1c(F)cccc1F","spectrum_id":"CCMSLIB00016219854","spectrum_index":7956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163003","exact_mass":346.089,"inchikey":"CEQHRMRPFZXHAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.097,"smiles":"CN1C(=O)CN2CCOC2(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219855","spectrum_index":7957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-1482160","exact_mass":334.07,"inchikey":"BJEMSIVBBUBXMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.078,"smiles":"CN1C(=O)CCC1C(=O)NCc1c(Cl)c(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219856","spectrum_index":7958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(1-butyl-piperidin-4-yl)-1,3-dihydro-benzimidazol-2-one","exact_mass":273.185,"inchikey":"VMQJSWQUKLAPAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.192,"smiles":"CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1","spectrum_id":"CCMSLIB00016219857","spectrum_index":7959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicafenine","exact_mass":446.115,"inchikey":"XHMFPDMOPBXSDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.122,"smiles":"O=C(NCCOC(=O)c1ccccc1Nc1c2ccc(Cl)cc2ncc1)c1cnccc1","spectrum_id":"CCMSLIB00016219858","spectrum_index":7960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":376.086,"inchikey":"INJPEINGXBVKEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.094,"smiles":"Fc1cc2c(cc1)SC(Cn1ccnc1)C2OCc1c(F)cccc1F","spectrum_id":"CCMSLIB00016219859","spectrum_index":7961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-1482160","exact_mass":334.07,"inchikey":"BJEMSIVBBUBXMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.078,"smiles":"CN1C(=O)CCC1C(=O)NCc1c(Cl)c(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016219860","spectrum_index":7962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163441","exact_mass":468.183,"inchikey":"DLCLUCKWNGYHTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.191,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(C)cc1","spectrum_id":"CCMSLIB00016219861","spectrum_index":7963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivotilate","exact_mass":330.017,"inchikey":"WOUUWUGULFOVHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.025,"smiles":"Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1","spectrum_id":"CCMSLIB00016219862","spectrum_index":7964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121083-05-4","exact_mass":433.116,"inchikey":"GMJWAIMJHBTYPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.123,"smiles":"CS(=O)(=O)c1ccc(Cn2c3c(CCCC3CC(=O)O)c3c2c(F)cc(F)c3)cc1","spectrum_id":"CCMSLIB00016219863","spectrum_index":7965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-333","exact_mass":453.075,"inchikey":"QEBYISWYMFIXOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.083,"smiles":"O=C(O)c1cnc(C(=O)NC(c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1","spectrum_id":"CCMSLIB00016219864","spectrum_index":7966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetylprocainamide","exact_mass":277.179,"inchikey":"KEECCEWTUVWFCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.187,"smiles":"CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1","spectrum_id":"CCMSLIB00016219865","spectrum_index":7967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mirtazapine","exact_mass":265.158,"inchikey":"RONZAEMNMFQXRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.166,"smiles":"CN1CCN2c3c(cccn3)Cc3ccccc3C2C1","spectrum_id":"CCMSLIB00016219866","spectrum_index":7968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silodosin","exact_mass":495.235,"inchikey":"PNCPYILNMDWPEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.243,"smiles":"CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F","spectrum_id":"CCMSLIB00016219867","spectrum_index":7969},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silodosin","exact_mass":495.235,"inchikey":"PNCPYILNMDWPEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.224,"smiles":"CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F","spectrum_id":"CCMSLIB00016219868","spectrum_index":7970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZINTEROL","exact_mass":378.162,"inchikey":"XJBCFFLVLOPYBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.169,"smiles":"CC(C)(Cc1ccccc1)NCC(O)c1cc(NS(C)(=O)=O)c(O)cc1","spectrum_id":"CCMSLIB00016219869","spectrum_index":7971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9387250","exact_mass":556.215,"inchikey":"HPELPKFICMRDRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.223,"smiles":"O=C(C1CSC(c2cnccc2)N1)N1CCN(CCCOc2c(-c3ccccc3)oc3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016219870","spectrum_index":7972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ampreloxetine","exact_mass":321.134,"inchikey":"TZIALEBTHQWNAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.142,"smiles":"Fc1cc(F)c(OCc2ccccc2C2CCNCC2)c(F)c1","spectrum_id":"CCMSLIB00016219871","spectrum_index":7973},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5P8VR47M4P","exact_mass":605.378,"inchikey":"YYAIHIDSVFXXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":644.341,"smiles":"CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O","spectrum_id":"CCMSLIB00016219872","spectrum_index":7974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5P8VR47M4P","exact_mass":605.378,"inchikey":"YYAIHIDSVFXXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.385,"smiles":"CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O","spectrum_id":"CCMSLIB00016219873","spectrum_index":7975},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5P8VR47M4P","exact_mass":605.378,"inchikey":"YYAIHIDSVFXXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.367,"smiles":"CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O","spectrum_id":"CCMSLIB00016219874","spectrum_index":7976},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL790409","exact_mass":543.144,"inchikey":"XFJMOMBVBMXWCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.134,"smiles":"CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016219875","spectrum_index":7977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL790409","exact_mass":543.144,"inchikey":"XFJMOMBVBMXWCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.152,"smiles":"CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016219876","spectrum_index":7978},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teludipine","exact_mass":498.274,"inchikey":"DKLVJXTUCNPMDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.264,"smiles":"CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016219877","spectrum_index":7979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teludipine","exact_mass":498.274,"inchikey":"DKLVJXTUCNPMDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.282,"smiles":"CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016219878","spectrum_index":7980},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL126463","exact_mass":455.242,"inchikey":"WSFOBNFSFIDIJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.232,"smiles":"COc1c(OCCCCOc2cc3c(cc2)c(N)no3)ccc(C(=O)N(C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016219879","spectrum_index":7981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL126463","exact_mass":455.242,"inchikey":"WSFOBNFSFIDIJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.25,"smiles":"COc1c(OCCCCOc2cc3c(cc2)c(N)no3)ccc(C(=O)N(C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016219880","spectrum_index":7982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetylprocainamide","exact_mass":277.179,"inchikey":"KEECCEWTUVWFCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.187,"smiles":"CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1","spectrum_id":"CCMSLIB00016219881","spectrum_index":7983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mirtazapine","exact_mass":265.157,"inchikey":"RONZAEMNMFQXRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.165,"smiles":"CN1CCN2c3c(cccn3)Cc3ccccc3C2C1","spectrum_id":"CCMSLIB00016219882","spectrum_index":7984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZINTEROL","exact_mass":378.161,"inchikey":"XJBCFFLVLOPYBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.169,"smiles":"CC(C)(Cc1ccccc1)NCC(O)c1cc(NS(C)(=O)=O)c(O)cc1","spectrum_id":"CCMSLIB00016219883","spectrum_index":7985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163441","exact_mass":468.183,"inchikey":"DLCLUCKWNGYHTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.191,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(C)cc1","spectrum_id":"CCMSLIB00016219884","spectrum_index":7986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivotilate","exact_mass":330.016,"inchikey":"WOUUWUGULFOVHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.024,"smiles":"Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1","spectrum_id":"CCMSLIB00016219885","spectrum_index":7987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103141-09-9","exact_mass":265.122,"inchikey":"WKLGNFJHVJIZPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.129,"smiles":"COc1ccc(Nc2nn(-c3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016219886","spectrum_index":7988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL126463","exact_mass":455.242,"inchikey":"WSFOBNFSFIDIJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.249,"smiles":"COc1c(OCCCCOc2cc3c(cc2)c(N)no3)ccc(C(=O)N(C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016219887","spectrum_index":7989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-333","exact_mass":453.074,"inchikey":"QEBYISWYMFIXOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.082,"smiles":"O=C(O)c1cnc(C(=O)NC(c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1","spectrum_id":"CCMSLIB00016219888","spectrum_index":7990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silodosin","exact_mass":495.234,"inchikey":"PNCPYILNMDWPEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.242,"smiles":"CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F","spectrum_id":"CCMSLIB00016219889","spectrum_index":7991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5P8VR47M4P","exact_mass":605.377,"inchikey":"YYAIHIDSVFXXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.385,"smiles":"CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O","spectrum_id":"CCMSLIB00016219890","spectrum_index":7992},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5P8VR47M4P","exact_mass":605.377,"inchikey":"YYAIHIDSVFXXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.367,"smiles":"CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O","spectrum_id":"CCMSLIB00016219891","spectrum_index":7993},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL790409","exact_mass":543.144,"inchikey":"XFJMOMBVBMXWCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.134,"smiles":"CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016219892","spectrum_index":7994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL790409","exact_mass":543.144,"inchikey":"XFJMOMBVBMXWCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.152,"smiles":"CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016219893","spectrum_index":7995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teludipine","exact_mass":498.273,"inchikey":"DKLVJXTUCNPMDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.281,"smiles":"CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016219894","spectrum_index":7996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121083-05-4","exact_mass":433.116,"inchikey":"GMJWAIMJHBTYPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.124,"smiles":"CS(=O)(=O)c1ccc(Cn2c3c(CCCC3CC(=O)O)c3c2c(F)cc(F)c3)cc1","spectrum_id":"CCMSLIB00016219895","spectrum_index":7997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetylprocainamide","exact_mass":277.179,"inchikey":"KEECCEWTUVWFCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.187,"smiles":"CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1","spectrum_id":"CCMSLIB00016219896","spectrum_index":7998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mirtazapine","exact_mass":265.158,"inchikey":"RONZAEMNMFQXRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.166,"smiles":"CN1CCN2c3c(cccn3)Cc3ccccc3C2C1","spectrum_id":"CCMSLIB00016219897","spectrum_index":7999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZINTEROL","exact_mass":378.161,"inchikey":"XJBCFFLVLOPYBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.169,"smiles":"CC(C)(Cc1ccccc1)NCC(O)c1cc(NS(C)(=O)=O)c(O)cc1","spectrum_id":"CCMSLIB00016219898","spectrum_index":8000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivotilate","exact_mass":330.017,"inchikey":"WOUUWUGULFOVHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.025,"smiles":"Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1","spectrum_id":"CCMSLIB00016219899","spectrum_index":8001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-333","exact_mass":453.075,"inchikey":"QEBYISWYMFIXOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.083,"smiles":"O=C(O)c1cnc(C(=O)NC(c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1","spectrum_id":"CCMSLIB00016219900","spectrum_index":8002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silodosin","exact_mass":495.234,"inchikey":"PNCPYILNMDWPEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.242,"smiles":"CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F","spectrum_id":"CCMSLIB00016219901","spectrum_index":8003},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silodosin","exact_mass":495.234,"inchikey":"PNCPYILNMDWPEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.224,"smiles":"CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F","spectrum_id":"CCMSLIB00016219902","spectrum_index":8004},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163441","exact_mass":468.183,"inchikey":"DLCLUCKWNGYHTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.173,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(C)cc1","spectrum_id":"CCMSLIB00016219903","spectrum_index":8005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163441","exact_mass":468.183,"inchikey":"DLCLUCKWNGYHTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.191,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(C)cc1","spectrum_id":"CCMSLIB00016219904","spectrum_index":8006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5P8VR47M4P","exact_mass":605.377,"inchikey":"YYAIHIDSVFXXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.385,"smiles":"CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O","spectrum_id":"CCMSLIB00016219905","spectrum_index":8007},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5P8VR47M4P","exact_mass":605.377,"inchikey":"YYAIHIDSVFXXHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.367,"smiles":"CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O","spectrum_id":"CCMSLIB00016219906","spectrum_index":8008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL790409","exact_mass":543.144,"inchikey":"XFJMOMBVBMXWCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.152,"smiles":"CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016219907","spectrum_index":8009},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL790409","exact_mass":543.144,"inchikey":"XFJMOMBVBMXWCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.134,"smiles":"CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016219908","spectrum_index":8010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teludipine","exact_mass":498.273,"inchikey":"DKLVJXTUCNPMDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.281,"smiles":"CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016219909","spectrum_index":8011},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teludipine","exact_mass":498.273,"inchikey":"DKLVJXTUCNPMDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.262,"smiles":"CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C","spectrum_id":"CCMSLIB00016219910","spectrum_index":8012},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-072","exact_mass":469.167,"inchikey":"XMZSTQYSBYEENY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.157,"smiles":"COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C","spectrum_id":"CCMSLIB00016219911","spectrum_index":8013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121083-05-4","exact_mass":433.115,"inchikey":"GMJWAIMJHBTYPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.123,"smiles":"CS(=O)(=O)c1ccc(Cn2c3c(CCCC3CC(=O)O)c3c2c(F)cc(F)c3)cc1","spectrum_id":"CCMSLIB00016219912","spectrum_index":8014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL126463","exact_mass":455.242,"inchikey":"WSFOBNFSFIDIJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.25,"smiles":"COc1c(OCCCCOc2cc3c(cc2)c(N)no3)ccc(C(=O)N(C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016219914","spectrum_index":8015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"108260-04-4","exact_mass":347.093,"inchikey":"ZAIPMKNFIOOWCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.101,"smiles":"CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1","spectrum_id":"CCMSLIB00016219915","spectrum_index":8016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPERLAPINE","exact_mass":309.164,"inchikey":"OBWGMKKHCLHVIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.172,"smiles":"CN1CCN(C2=Nc3c(ccc(F)c3)Cc3ccccc23)CC1","spectrum_id":"CCMSLIB00016219916","spectrum_index":8017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ifenprodil","exact_mass":325.204,"inchikey":"UYNVMODNBIQBMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.212,"smiles":"CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219917","spectrum_index":8018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TALOPRAM","exact_mass":295.194,"inchikey":"LJBBMCNHIUJBDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016219918","spectrum_index":8019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rec 15/2615","exact_mass":495.249,"inchikey":"ZZMFJJDBKSYGRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.256,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)COc4c(C(C)C)cccc4OC)CC3)nc2c1","spectrum_id":"CCMSLIB00016219919","spectrum_index":8020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL468349","exact_mass":405.126,"inchikey":"CDVLPBUKUVKVBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.134,"smiles":"CC(C(=O)O)N(C)CCCC1(c2ccc(Cl)cc2)CCc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219920","spectrum_index":8021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIMETHINDENE","exact_mass":292.194,"inchikey":"MVMQESMQSYOVGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.202,"smiles":"CC(C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1","spectrum_id":"CCMSLIB00016219921","spectrum_index":8022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL420897","exact_mass":357.169,"inchikey":"ZASYVQUJFRKPOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.177,"smiles":"COc1c2c(ccc1N1CCCC(N)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016219922","spectrum_index":8023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL19328","exact_mass":365.094,"inchikey":"FGAPXYWEQVSGDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.102,"smiles":"CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl","spectrum_id":"CCMSLIB00016219923","spectrum_index":8024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9685533","exact_mass":362.175,"inchikey":"NXKOWQUWRFWFDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.183,"smiles":"CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3n2)CC1N","spectrum_id":"CCMSLIB00016219924","spectrum_index":8025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vinburnine","exact_mass":294.173,"inchikey":"WYJAPUKIYAZSEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41","spectrum_id":"CCMSLIB00016219925","spectrum_index":8026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M50367","exact_mass":338.163,"inchikey":"JGABLCCPSPJIEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.171,"smiles":"CCOC(=O)CC(O)c1c2nc(CCc3ccccc3)[nH]c2ccc1","spectrum_id":"CCMSLIB00016219926","spectrum_index":8027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibutamoren","exact_mass":528.241,"inchikey":"UMUPQWIGCOZEOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.249,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12","spectrum_id":"CCMSLIB00016219927","spectrum_index":8028},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibutamoren","exact_mass":528.241,"inchikey":"UMUPQWIGCOZEOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.231,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12","spectrum_id":"CCMSLIB00016219928","spectrum_index":8029},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pralnacasan","exact_mass":523.207,"inchikey":"CXAGHAZMQSCAKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.197,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12","spectrum_id":"CCMSLIB00016219929","spectrum_index":8030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pralnacasan","exact_mass":523.207,"inchikey":"CXAGHAZMQSCAKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.215,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12","spectrum_id":"CCMSLIB00016219930","spectrum_index":8031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine","exact_mass":366.132,"inchikey":"ILMHNKKMKWQVCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.14,"smiles":"CN1CCN(C2=Nc3c(cc(F)cc3)Nc3c2c2ccccc2s3)CC1","spectrum_id":"CCMSLIB00016219931","spectrum_index":8032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butoctamide semisuccinate","exact_mass":315.205,"inchikey":"CQONVBIGUJWUFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.212,"smiles":"CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016219934","spectrum_index":8033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losartan carboxylic acid","exact_mass":436.141,"inchikey":"ZEUXAIYYDDCIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.149,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016219935","spectrum_index":8034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Supinoxin","exact_mass":441.181,"inchikey":"KAKPGJJRYRYSTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.189,"smiles":"COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1","spectrum_id":"CCMSLIB00016219936","spectrum_index":8035},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Supinoxin","exact_mass":441.181,"inchikey":"KAKPGJJRYRYSTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.171,"smiles":"COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1","spectrum_id":"CCMSLIB00016219937","spectrum_index":8036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIMETHINDENE","exact_mass":292.194,"inchikey":"MVMQESMQSYOVGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.202,"smiles":"CC(C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1","spectrum_id":"CCMSLIB00016219938","spectrum_index":8037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPERLAPINE","exact_mass":309.165,"inchikey":"OBWGMKKHCLHVIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.173,"smiles":"CN1CCN(C2=Nc3c(ccc(F)c3)Cc3ccccc23)CC1","spectrum_id":"CCMSLIB00016219939","spectrum_index":8038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vinburnine","exact_mass":294.174,"inchikey":"WYJAPUKIYAZSEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41","spectrum_id":"CCMSLIB00016219940","spectrum_index":8039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ifenprodil","exact_mass":325.205,"inchikey":"UYNVMODNBIQBMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.213,"smiles":"CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016219941","spectrum_index":8040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TALOPRAM","exact_mass":295.194,"inchikey":"LJBBMCNHIUJBDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016219942","spectrum_index":8041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rec 15/2615","exact_mass":495.248,"inchikey":"ZZMFJJDBKSYGRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.256,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)COc4c(C(C)C)cccc4OC)CC3)nc2c1","spectrum_id":"CCMSLIB00016219943","spectrum_index":8042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losartan carboxylic acid","exact_mass":436.142,"inchikey":"ZEUXAIYYDDCIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.149,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016219944","spectrum_index":8043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL468349","exact_mass":405.126,"inchikey":"CDVLPBUKUVKVBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.134,"smiles":"CC(C(=O)O)N(C)CCCC1(c2ccc(Cl)cc2)CCc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219945","spectrum_index":8044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L162389","exact_mass":562.261,"inchikey":"MLGCITBDCGSKQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.269,"smiles":"CCCCOC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(CC)nc4c3nc(C)cc4C)cc2)cc(CCC)cc1","spectrum_id":"CCMSLIB00016219946","spectrum_index":8045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL420897","exact_mass":357.169,"inchikey":"ZASYVQUJFRKPOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.177,"smiles":"COc1c2c(ccc1N1CCCC(N)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016219947","spectrum_index":8046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL19328","exact_mass":365.095,"inchikey":"FGAPXYWEQVSGDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.102,"smiles":"CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl","spectrum_id":"CCMSLIB00016219948","spectrum_index":8047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9685533","exact_mass":362.176,"inchikey":"NXKOWQUWRFWFDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.184,"smiles":"CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3n2)CC1N","spectrum_id":"CCMSLIB00016219949","spectrum_index":8048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M50367","exact_mass":338.163,"inchikey":"JGABLCCPSPJIEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.171,"smiles":"CCOC(=O)CC(O)c1c2nc(CCc3ccccc3)[nH]c2ccc1","spectrum_id":"CCMSLIB00016219950","spectrum_index":8049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibutamoren","exact_mass":528.241,"inchikey":"UMUPQWIGCOZEOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.249,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12","spectrum_id":"CCMSLIB00016219951","spectrum_index":8050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pralnacasan","exact_mass":523.207,"inchikey":"CXAGHAZMQSCAKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.214,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12","spectrum_id":"CCMSLIB00016219953","spectrum_index":8051},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pralnacasan","exact_mass":523.207,"inchikey":"CXAGHAZMQSCAKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.196,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12","spectrum_id":"CCMSLIB00016219954","spectrum_index":8052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine","exact_mass":366.132,"inchikey":"ILMHNKKMKWQVCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.14,"smiles":"CN1CCN(C2=Nc3c(cc(F)cc3)Nc3c2c2ccccc2s3)CC1","spectrum_id":"CCMSLIB00016219955","spectrum_index":8053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butoctamide semisuccinate","exact_mass":315.204,"inchikey":"CQONVBIGUJWUFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.212,"smiles":"CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016219956","spectrum_index":8054},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butoctamide semisuccinate","exact_mass":315.204,"inchikey":"CQONVBIGUJWUFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.194,"smiles":"CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016219957","spectrum_index":8055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Supinoxin","exact_mass":441.182,"inchikey":"KAKPGJJRYRYSTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.19,"smiles":"COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1","spectrum_id":"CCMSLIB00016219959","spectrum_index":8056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIMETHINDENE","exact_mass":292.194,"inchikey":"MVMQESMQSYOVGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.202,"smiles":"CC(C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1","spectrum_id":"CCMSLIB00016219960","spectrum_index":8057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPERLAPINE","exact_mass":309.164,"inchikey":"OBWGMKKHCLHVIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.172,"smiles":"CN1CCN(C2=Nc3c(ccc(F)c3)Cc3ccccc23)CC1","spectrum_id":"CCMSLIB00016219961","spectrum_index":8058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vinburnine","exact_mass":294.174,"inchikey":"WYJAPUKIYAZSEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41","spectrum_id":"CCMSLIB00016219962","spectrum_index":8059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TALOPRAM","exact_mass":295.194,"inchikey":"LJBBMCNHIUJBDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016219963","spectrum_index":8060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rec 15/2615","exact_mass":495.248,"inchikey":"ZZMFJJDBKSYGRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.256,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)COc4c(C(C)C)cccc4OC)CC3)nc2c1","spectrum_id":"CCMSLIB00016219964","spectrum_index":8061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL468349","exact_mass":405.126,"inchikey":"CDVLPBUKUVKVBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.134,"smiles":"CC(C(=O)O)N(C)CCCC1(c2ccc(Cl)cc2)CCc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016219965","spectrum_index":8062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL420897","exact_mass":357.169,"inchikey":"ZASYVQUJFRKPOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.177,"smiles":"COc1c2c(ccc1N1CCCC(N)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016219966","spectrum_index":8063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL19328","exact_mass":365.094,"inchikey":"FGAPXYWEQVSGDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.102,"smiles":"CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl","spectrum_id":"CCMSLIB00016219967","spectrum_index":8064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9685533","exact_mass":362.175,"inchikey":"NXKOWQUWRFWFDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.183,"smiles":"CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3n2)CC1N","spectrum_id":"CCMSLIB00016219968","spectrum_index":8065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M50367","exact_mass":338.163,"inchikey":"JGABLCCPSPJIEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.171,"smiles":"CCOC(=O)CC(O)c1c2nc(CCc3ccccc3)[nH]c2ccc1","spectrum_id":"CCMSLIB00016219969","spectrum_index":8066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibutamoren","exact_mass":528.241,"inchikey":"UMUPQWIGCOZEOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.249,"smiles":"CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12","spectrum_id":"CCMSLIB00016219970","spectrum_index":8067},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pralnacasan","exact_mass":523.206,"inchikey":"CXAGHAZMQSCAKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.196,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12","spectrum_id":"CCMSLIB00016219972","spectrum_index":8068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pralnacasan","exact_mass":523.206,"inchikey":"CXAGHAZMQSCAKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.214,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12","spectrum_id":"CCMSLIB00016219973","spectrum_index":8069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine","exact_mass":366.132,"inchikey":"ILMHNKKMKWQVCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.14,"smiles":"CN1CCN(C2=Nc3c(cc(F)cc3)Nc3c2c2ccccc2s3)CC1","spectrum_id":"CCMSLIB00016219974","spectrum_index":8070},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butoctamide semisuccinate","exact_mass":315.204,"inchikey":"CQONVBIGUJWUFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.194,"smiles":"CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016219975","spectrum_index":8071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butoctamide semisuccinate","exact_mass":315.204,"inchikey":"CQONVBIGUJWUFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.212,"smiles":"CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016219976","spectrum_index":8072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losartan carboxylic acid","exact_mass":436.141,"inchikey":"ZEUXAIYYDDCIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.149,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016219978","spectrum_index":8073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Supinoxin","exact_mass":441.181,"inchikey":"KAKPGJJRYRYSTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.189,"smiles":"COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1","spectrum_id":"CCMSLIB00016219979","spectrum_index":8074},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Supinoxin","exact_mass":441.181,"inchikey":"KAKPGJJRYRYSTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.171,"smiles":"COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1","spectrum_id":"CCMSLIB00016219980","spectrum_index":8075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L162389","exact_mass":562.261,"inchikey":"MLGCITBDCGSKQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.269,"smiles":"CCCCOC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(CC)nc4c3nc(C)cc4C)cc2)cc(CCC)cc1","spectrum_id":"CCMSLIB00016219981","spectrum_index":8076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nifalatide","exact_mass":673.255,"inchikey":"GZNCHAAJGRIQGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":674.263,"smiles":"C[S+]([O-])CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016219982","spectrum_index":8077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Z 300","exact_mass":366.197,"inchikey":"ZRVDLLKTYZXNAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.205,"smiles":"O=C(CSCCO)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016219983","spectrum_index":8078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11370037","exact_mass":261.159,"inchikey":"LYGFGRINLCTEAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.167,"smiles":"CCOc1nc(N)c2ncn(C3CCCCC3)c2n1","spectrum_id":"CCMSLIB00016219984","spectrum_index":8079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"566203-88-1","exact_mass":332.974,"inchikey":"FLSMVCMSUNISFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.981,"smiles":"COc1nccnc1NS(=O)(=O)c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016219985","spectrum_index":8080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANITRAZAFEN","exact_mass":307.133,"inchikey":"HDNJXZZJFPCFHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.14,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)nc(C)nn2)cc1","spectrum_id":"CCMSLIB00016219986","spectrum_index":8081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzyl-Penicillin","exact_mass":334.098,"inchikey":"JGSARLDLIJGVTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.106,"smiles":"CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016219987","spectrum_index":8082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRT062607","exact_mass":393.203,"inchikey":"TXGKRVFSSHPBAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.211,"smiles":"NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cc(-n2nccn2)ccc1","spectrum_id":"CCMSLIB00016219988","spectrum_index":8083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Morpholino-2,2-diphenylbutanoic acid","exact_mass":325.168,"inchikey":"WQVAWGLILMMLQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.176,"smiles":"O=C(O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016219989","spectrum_index":8084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxepin","exact_mass":279.162,"inchikey":"ODQWQRRAPPTVAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.17,"smiles":"CN(C)CCC=C1c2ccccc2COc2ccccc12","spectrum_id":"CCMSLIB00016219990","spectrum_index":8085},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzyl-Penicillin","exact_mass":334.098,"inchikey":"JGSARLDLIJGVTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.088,"smiles":"CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016219991","spectrum_index":8086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufeniode","exact_mass":550.982,"inchikey":"RFIXURDMUINBMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.99,"smiles":"CC(CCc1ccccc1)NC(C)C(O)c1cc(I)c(O)c(I)c1","spectrum_id":"CCMSLIB00016219992","spectrum_index":8087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RS 0481","exact_mass":340.125,"inchikey":"MEXWLVVJOPSWLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.133,"smiles":"CC(NC(=O)C1CSCN1C(=O)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016219993","spectrum_index":8088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-A44PP2N3H5","exact_mass":354.099,"inchikey":"JZDHTASDALNGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.107,"smiles":"ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F","spectrum_id":"CCMSLIB00016219994","spectrum_index":8089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"148291-65-0","exact_mass":516.179,"inchikey":"MTTBGOLFCYOWSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.187,"smiles":"COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1","spectrum_id":"CCMSLIB00016219995","spectrum_index":8090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nifalatide","exact_mass":673.254,"inchikey":"GZNCHAAJGRIQGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":674.262,"smiles":"C[S+]([O-])CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016219997","spectrum_index":8091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Z 300","exact_mass":366.198,"inchikey":"ZRVDLLKTYZXNAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.206,"smiles":"O=C(CSCCO)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016219998","spectrum_index":8092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRT062607","exact_mass":393.202,"inchikey":"TXGKRVFSSHPBAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.21,"smiles":"NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cc(-n2nccn2)ccc1","spectrum_id":"CCMSLIB00016219999","spectrum_index":8093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Morpholino-2,2-diphenylbutanoic acid","exact_mass":325.168,"inchikey":"WQVAWGLILMMLQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.176,"smiles":"O=C(O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016220000","spectrum_index":8094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxepin","exact_mass":279.162,"inchikey":"ODQWQRRAPPTVAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.17,"smiles":"CN(C)CCC=C1c2ccccc2COc2ccccc12","spectrum_id":"CCMSLIB00016220001","spectrum_index":8095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11370037","exact_mass":261.159,"inchikey":"LYGFGRINLCTEAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.167,"smiles":"CCOc1nc(N)c2ncn(C3CCCCC3)c2n1","spectrum_id":"CCMSLIB00016220002","spectrum_index":8096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"566203-88-1","exact_mass":332.974,"inchikey":"FLSMVCMSUNISFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.982,"smiles":"COc1nccnc1NS(=O)(=O)c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016220003","spectrum_index":8097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANITRAZAFEN","exact_mass":307.132,"inchikey":"HDNJXZZJFPCFHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.14,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)nc(C)nn2)cc1","spectrum_id":"CCMSLIB00016220004","spectrum_index":8098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufeniode","exact_mass":550.982,"inchikey":"RFIXURDMUINBMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.99,"smiles":"CC(CCc1ccccc1)NC(C)C(O)c1cc(I)c(O)c(I)c1","spectrum_id":"CCMSLIB00016220005","spectrum_index":8099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RS 0481","exact_mass":340.124,"inchikey":"MEXWLVVJOPSWLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.132,"smiles":"CC(NC(=O)C1CSCN1C(=O)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016220006","spectrum_index":8100},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"148291-65-0","exact_mass":516.179,"inchikey":"MTTBGOLFCYOWSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.169,"smiles":"COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1","spectrum_id":"CCMSLIB00016220008","spectrum_index":8101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"148291-65-0","exact_mass":516.179,"inchikey":"MTTBGOLFCYOWSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.187,"smiles":"COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1","spectrum_id":"CCMSLIB00016220009","spectrum_index":8102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Z 300","exact_mass":366.198,"inchikey":"ZRVDLLKTYZXNAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.206,"smiles":"O=C(CSCCO)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016220010","spectrum_index":8103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Morpholino-2,2-diphenylbutanoic acid","exact_mass":325.168,"inchikey":"WQVAWGLILMMLQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.176,"smiles":"O=C(O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016220011","spectrum_index":8104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxepin","exact_mass":279.163,"inchikey":"ODQWQRRAPPTVAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.17,"smiles":"CN(C)CCC=C1c2ccccc2COc2ccccc12","spectrum_id":"CCMSLIB00016220012","spectrum_index":8105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"566203-88-1","exact_mass":332.974,"inchikey":"FLSMVCMSUNISFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.982,"smiles":"COc1nccnc1NS(=O)(=O)c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016220013","spectrum_index":8106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANITRAZAFEN","exact_mass":307.133,"inchikey":"HDNJXZZJFPCFHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.141,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)nc(C)nn2)cc1","spectrum_id":"CCMSLIB00016220014","spectrum_index":8107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRT062607","exact_mass":393.202,"inchikey":"TXGKRVFSSHPBAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.21,"smiles":"NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cc(-n2nccn2)ccc1","spectrum_id":"CCMSLIB00016220015","spectrum_index":8108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufeniode","exact_mass":550.982,"inchikey":"RFIXURDMUINBMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.989,"smiles":"CC(CCc1ccccc1)NC(C)C(O)c1cc(I)c(O)c(I)c1","spectrum_id":"CCMSLIB00016220016","spectrum_index":8109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RS 0481","exact_mass":340.125,"inchikey":"MEXWLVVJOPSWLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.132,"smiles":"CC(NC(=O)C1CSCN1C(=O)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016220017","spectrum_index":8110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-A44PP2N3H5","exact_mass":354.099,"inchikey":"JZDHTASDALNGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.107,"smiles":"ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F","spectrum_id":"CCMSLIB00016220018","spectrum_index":8111},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"148291-65-0","exact_mass":516.179,"inchikey":"MTTBGOLFCYOWSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.168,"smiles":"COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1","spectrum_id":"CCMSLIB00016220019","spectrum_index":8112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"148291-65-0","exact_mass":516.179,"inchikey":"MTTBGOLFCYOWSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.186,"smiles":"COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1","spectrum_id":"CCMSLIB00016220020","spectrum_index":8113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terikalant","exact_mass":381.231,"inchikey":"UIZPEXQHMIZQPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.238,"smiles":"COc1c(OC)cc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016220021","spectrum_index":8114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lornoxicam","exact_mass":370.98,"inchikey":"WLHQHAUOOXYABV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.988,"smiles":"CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O","spectrum_id":"CCMSLIB00016220022","spectrum_index":8115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Infigratinib","exact_mass":559.186,"inchikey":"QADPYRIHXKWUSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.194,"smiles":"CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1","spectrum_id":"CCMSLIB00016220023","spectrum_index":8116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1002158-55-5","exact_mass":472.19,"inchikey":"GYIWMFHGPQGUIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.198,"smiles":"Fc1cnc(Cl)nc1NCc1ccc(CNc2nc(NCCN3CCOCC3)ncc2)cc1","spectrum_id":"CCMSLIB00016220024","spectrum_index":8117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-3758309","exact_mass":490.226,"inchikey":"AYCPARAPKDAOEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.234,"smiles":"Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1","spectrum_id":"CCMSLIB00016220025","spectrum_index":8118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pamiparib","exact_mass":298.123,"inchikey":"DENYZIUJOTUUNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.131,"smiles":"CC12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3","spectrum_id":"CCMSLIB00016220026","spectrum_index":8119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Banoxantrone","exact_mass":444.201,"inchikey":"YZBAXVICWUUHGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.208,"smiles":"C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1","spectrum_id":"CCMSLIB00016220027","spectrum_index":8120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Odapipam","exact_mass":329.118,"inchikey":"SKMVRXPBCSTNKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.126,"smiles":"CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1","spectrum_id":"CCMSLIB00016220028","spectrum_index":8121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moxisylyte","exact_mass":279.183,"inchikey":"VRYMTAVOXVTQEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.191,"smiles":"CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C","spectrum_id":"CCMSLIB00016220029","spectrum_index":8122},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rimegepant","exact_mass":534.22,"inchikey":"KRNAOFGYEFKHPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.21,"smiles":"NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1","spectrum_id":"CCMSLIB00016220030","spectrum_index":8123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rimegepant","exact_mass":534.219,"inchikey":"KRNAOFGYEFKHPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.227,"smiles":"NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1","spectrum_id":"CCMSLIB00016220031","spectrum_index":8124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazidamine","exact_mass":325.161,"inchikey":"VPMZGRVNLHDREW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.169,"smiles":"CN(C)CCCSc1c2ccccc2nn1Cc1ccccc1","spectrum_id":"CCMSLIB00016220032","spectrum_index":8125},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ritobegron ethyl","exact_mass":401.22,"inchikey":"SLXOKVKOBXCWCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.21,"smiles":"CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C","spectrum_id":"CCMSLIB00016220033","spectrum_index":8126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ritobegron ethyl","exact_mass":401.22,"inchikey":"SLXOKVKOBXCWCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.228,"smiles":"CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C","spectrum_id":"CCMSLIB00016220034","spectrum_index":8127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibiglustat","exact_mass":389.157,"inchikey":"YFHRCLAKZBDRHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.165,"smiles":"CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1","spectrum_id":"CCMSLIB00016220035","spectrum_index":8128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voriconazole","exact_mass":349.115,"inchikey":"BCEHBSKCWLPMDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.123,"smiles":"CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016220036","spectrum_index":8129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.223,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016220037","spectrum_index":8130},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.205,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016220038","spectrum_index":8131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETONOGESTREL","exact_mass":324.209,"inchikey":"GCKFUYQCUCGESZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.217,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC","spectrum_id":"CCMSLIB00016220039","spectrum_index":8132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04457845","exact_mass":455.157,"inchikey":"BATCTBJIJJEPHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.164,"smiles":"O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1","spectrum_id":"CCMSLIB00016220040","spectrum_index":8133},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04457845","exact_mass":455.157,"inchikey":"BATCTBJIJJEPHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.146,"smiles":"O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1","spectrum_id":"CCMSLIB00016220041","spectrum_index":8134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tazofelone","exact_mass":321.177,"inchikey":"ILMMRHUILQOQGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.185,"smiles":"CC(C)(C)c1cc(CC2SCNC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016220042","spectrum_index":8135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moxisylyte","exact_mass":279.184,"inchikey":"VRYMTAVOXVTQEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.192,"smiles":"CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C","spectrum_id":"CCMSLIB00016220044","spectrum_index":8136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazidamine","exact_mass":325.162,"inchikey":"VPMZGRVNLHDREW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.169,"smiles":"CN(C)CCCSc1c2ccccc2nn1Cc1ccccc1","spectrum_id":"CCMSLIB00016220045","spectrum_index":8137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ritobegron ethyl","exact_mass":401.221,"inchikey":"SLXOKVKOBXCWCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.229,"smiles":"CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C","spectrum_id":"CCMSLIB00016220046","spectrum_index":8138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terikalant","exact_mass":381.231,"inchikey":"UIZPEXQHMIZQPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.239,"smiles":"COc1c(OC)cc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016220047","spectrum_index":8139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibiglustat","exact_mass":389.158,"inchikey":"YFHRCLAKZBDRHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.166,"smiles":"CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1","spectrum_id":"CCMSLIB00016220048","spectrum_index":8140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lornoxicam","exact_mass":370.98,"inchikey":"WLHQHAUOOXYABV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.988,"smiles":"CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O","spectrum_id":"CCMSLIB00016220049","spectrum_index":8141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Infigratinib","exact_mass":559.188,"inchikey":"QADPYRIHXKWUSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.195,"smiles":"CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1","spectrum_id":"CCMSLIB00016220050","spectrum_index":8142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voriconazole","exact_mass":349.115,"inchikey":"BCEHBSKCWLPMDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.123,"smiles":"CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016220051","spectrum_index":8143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163036","exact_mass":269.133,"inchikey":"GRKNNTPQHKESDP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.141,"smiles":"CCCCc1c(-c2ccccc2F)[nH]c2nccnc12","spectrum_id":"CCMSLIB00016220052","spectrum_index":8144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04457845","exact_mass":455.158,"inchikey":"BATCTBJIJJEPHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.166,"smiles":"O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1","spectrum_id":"CCMSLIB00016220053","spectrum_index":8145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tazofelone","exact_mass":321.177,"inchikey":"ILMMRHUILQOQGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.184,"smiles":"CC(C)(C)c1cc(CC2SCNC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016220054","spectrum_index":8146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1002158-55-5","exact_mass":472.191,"inchikey":"GYIWMFHGPQGUIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.199,"smiles":"Fc1cnc(Cl)nc1NCc1ccc(CNc2nc(NCCN3CCOCC3)ncc2)cc1","spectrum_id":"CCMSLIB00016220055","spectrum_index":8147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-3758309","exact_mass":490.227,"inchikey":"AYCPARAPKDAOEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.235,"smiles":"Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1","spectrum_id":"CCMSLIB00016220056","spectrum_index":8148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rimegepant","exact_mass":534.22,"inchikey":"KRNAOFGYEFKHPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.228,"smiles":"NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1","spectrum_id":"CCMSLIB00016220057","spectrum_index":8149},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atibeprone","exact_mass":330.103,"inchikey":"HQTNJPCZUQAYAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.093,"smiles":"Cc1c(C)c2c(cc(OCc3nnc(C(C)C)s3)cc2)oc1=O","spectrum_id":"CCMSLIB00016220058","spectrum_index":8150},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.205,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016220059","spectrum_index":8151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.223,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016220060","spectrum_index":8152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETONOGESTREL","exact_mass":324.209,"inchikey":"GCKFUYQCUCGESZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.217,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC","spectrum_id":"CCMSLIB00016220061","spectrum_index":8153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazidamine","exact_mass":325.162,"inchikey":"VPMZGRVNLHDREW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.17,"smiles":"CN(C)CCCSc1c2ccccc2nn1Cc1ccccc1","spectrum_id":"CCMSLIB00016220062","spectrum_index":8154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terikalant","exact_mass":381.231,"inchikey":"UIZPEXQHMIZQPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.239,"smiles":"COc1c(OC)cc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1","spectrum_id":"CCMSLIB00016220063","spectrum_index":8155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibiglustat","exact_mass":389.158,"inchikey":"YFHRCLAKZBDRHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.166,"smiles":"CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1","spectrum_id":"CCMSLIB00016220064","spectrum_index":8156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Infigratinib","exact_mass":559.187,"inchikey":"QADPYRIHXKWUSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.194,"smiles":"CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1","spectrum_id":"CCMSLIB00016220065","spectrum_index":8157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voriconazole","exact_mass":349.116,"inchikey":"BCEHBSKCWLPMDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.124,"smiles":"CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016220066","spectrum_index":8158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1002158-55-5","exact_mass":472.191,"inchikey":"GYIWMFHGPQGUIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.199,"smiles":"Fc1cnc(Cl)nc1NCc1ccc(CNc2nc(NCCN3CCOCC3)ncc2)cc1","spectrum_id":"CCMSLIB00016220067","spectrum_index":8159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-3758309","exact_mass":490.227,"inchikey":"AYCPARAPKDAOEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.234,"smiles":"Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1","spectrum_id":"CCMSLIB00016220068","spectrum_index":8160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rimegepant","exact_mass":534.219,"inchikey":"KRNAOFGYEFKHPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.227,"smiles":"NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1","spectrum_id":"CCMSLIB00016220069","spectrum_index":8161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ritobegron ethyl","exact_mass":401.221,"inchikey":"SLXOKVKOBXCWCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.229,"smiles":"CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C","spectrum_id":"CCMSLIB00016220070","spectrum_index":8162},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atibeprone","exact_mass":330.104,"inchikey":"HQTNJPCZUQAYAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.094,"smiles":"Cc1c(C)c2c(cc(OCc3nnc(C(C)C)s3)cc2)oc1=O","spectrum_id":"CCMSLIB00016220071","spectrum_index":8163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.224,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016220072","spectrum_index":8164},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.206,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016220073","spectrum_index":8165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETONOGESTREL","exact_mass":324.209,"inchikey":"GCKFUYQCUCGESZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.217,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC","spectrum_id":"CCMSLIB00016220074","spectrum_index":8166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04457845","exact_mass":455.157,"inchikey":"BATCTBJIJJEPHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.165,"smiles":"O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1","spectrum_id":"CCMSLIB00016220075","spectrum_index":8167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tazofelone","exact_mass":321.176,"inchikey":"ILMMRHUILQOQGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.184,"smiles":"CC(C)(C)c1cc(CC2SCNC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016220077","spectrum_index":8168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trelanserin","exact_mass":465.164,"inchikey":"JDLYOFUDIKMYBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.171,"smiles":"NC(=O)Cn1c(=O)cc(CCN2CCN(c3c4ccsc4ccn3)CC2)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016220078","spectrum_index":8169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefsumide","exact_mass":440.082,"inchikey":"OFKRKCHCYWQZLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.09,"smiles":"CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cc(NS(C)(=O)=O)ccc3)C2SC1","spectrum_id":"CCMSLIB00016220079","spectrum_index":8170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"denbufylline","exact_mass":320.185,"inchikey":"HJPRDDKCXVCFOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.193,"smiles":"CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O","spectrum_id":"CCMSLIB00016220080","spectrum_index":8171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"atorvastatin","exact_mass":558.253,"inchikey":"XUKUURHRXDUEBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.26,"smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016220081","spectrum_index":8172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tradipitant","exact_mass":587.094,"inchikey":"CAVRKWRKTNINFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.102,"smiles":"O=C(c1ccccc1Cl)c1c(-c2c(-c3ccncc3)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nccc1","spectrum_id":"CCMSLIB00016220082","spectrum_index":8173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"COUMAPHOS","exact_mass":362.014,"inchikey":"BXNANOICGRISHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.022,"smiles":"CCOP(=S)(OCC)Oc1cc2c(cc1)c(C)c(Cl)c(=O)o2","spectrum_id":"CCMSLIB00016220083","spectrum_index":8174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etamiphylline","exact_mass":279.17,"inchikey":"AWKLBIOQCIORSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.178,"smiles":"CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016220084","spectrum_index":8175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carvotroline","exact_mass":295.148,"inchikey":"PMXOASNGMJAYTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.156,"smiles":"Fc1cc2c(cc1)[nH]c1c2CN(CCc2ccncc2)CC1","spectrum_id":"CCMSLIB00016220085","spectrum_index":8176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nalorphine","exact_mass":311.152,"inchikey":"UIQMVEYFGZJHCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.16,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5","spectrum_id":"CCMSLIB00016220086","spectrum_index":8177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulbenicillin","exact_mass":414.056,"inchikey":"JETQIUPBHQNHNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.064,"smiles":"CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016220087","spectrum_index":8178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ropivacaine","exact_mass":274.204,"inchikey":"ZKMNUMMKYBVTFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.212,"smiles":"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C","spectrum_id":"CCMSLIB00016220088","spectrum_index":8179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iclaprim","exact_mass":354.17,"inchikey":"HWJPWWYTGBZDEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.177,"smiles":"COc1c(OC)c2c(C=CC(C3CC3)O2)c(Cc2cnc(N)nc2N)c1","spectrum_id":"CCMSLIB00016220089","spectrum_index":8180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Finerenone","exact_mass":378.17,"inchikey":"BTBHLEZXCOBLCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.177,"smiles":"CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2","spectrum_id":"CCMSLIB00016220090","spectrum_index":8181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Coluracetam","exact_mass":341.174,"inchikey":"PSPGQHXMUKWNDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.182,"smiles":"Cc1c(C)c2c(NC(=O)CN3CCCC3=O)c3c(CCCC3)nc2o1","spectrum_id":"CCMSLIB00016220092","spectrum_index":8182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mebhydrolin","exact_mass":276.163,"inchikey":"FQQIIPAOSKSOJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.17,"smiles":"CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1","spectrum_id":"CCMSLIB00016220093","spectrum_index":8183},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BELNACASAN","exact_mass":508.209,"inchikey":"SJDDOCKBXFJEJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.198,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016220094","spectrum_index":8184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BELNACASAN","exact_mass":508.209,"inchikey":"SJDDOCKBXFJEJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.217,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016220095","spectrum_index":8185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gestrinone","exact_mass":308.178,"inchikey":"BJJXHLWLUDYTGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.185,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC","spectrum_id":"CCMSLIB00016220096","spectrum_index":8186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ethisterone","exact_mass":312.209,"inchikey":"CHNXZKVNWQUJIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.217,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016220097","spectrum_index":8187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Refametinib","exact_mass":572.008,"inchikey":"RDSACQWTXKSHJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.016,"smiles":"COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1","spectrum_id":"CCMSLIB00016220098","spectrum_index":8188},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Refametinib","exact_mass":572.008,"inchikey":"RDSACQWTXKSHJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.998,"smiles":"COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1","spectrum_id":"CCMSLIB00016220099","spectrum_index":8189},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL383955","exact_mass":515.086,"inchikey":"XLVWDHAXEFKTIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.075,"smiles":"O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220100","spectrum_index":8190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL383955","exact_mass":515.086,"inchikey":"XLVWDHAXEFKTIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.093,"smiles":"O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220101","spectrum_index":8191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nalorphine","exact_mass":311.153,"inchikey":"UIQMVEYFGZJHCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.16,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5","spectrum_id":"CCMSLIB00016220102","spectrum_index":8192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trelanserin","exact_mass":465.165,"inchikey":"JDLYOFUDIKMYBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.172,"smiles":"NC(=O)Cn1c(=O)cc(CCN2CCN(c3c4ccsc4ccn3)CC2)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016220103","spectrum_index":8193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ropivacaine","exact_mass":274.205,"inchikey":"ZKMNUMMKYBVTFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.213,"smiles":"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C","spectrum_id":"CCMSLIB00016220104","spectrum_index":8194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL421533","exact_mass":451.173,"inchikey":"PVDGZHKJXXVONO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.181,"smiles":"O=C(O)CC1Cc2c(cc(OCCCNc3ccccn3)cc2)CN(CC(F)(F)F)C1=O","spectrum_id":"CCMSLIB00016220105","spectrum_index":8195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BUPRANOLOL","exact_mass":271.134,"inchikey":"HQIRNZOQPUAHHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.142,"smiles":"Cc1cc(OCC(O)CNC(C)(C)C)c(Cl)cc1","spectrum_id":"CCMSLIB00016220106","spectrum_index":8196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Coluracetam","exact_mass":341.175,"inchikey":"PSPGQHXMUKWNDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.183,"smiles":"Cc1c(C)c2c(NC(=O)CN3CCCC3=O)c3c(CCCC3)nc2o1","spectrum_id":"CCMSLIB00016220107","spectrum_index":8197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"denbufylline","exact_mass":320.185,"inchikey":"HJPRDDKCXVCFOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.193,"smiles":"CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O","spectrum_id":"CCMSLIB00016220108","spectrum_index":8198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Refametinib","exact_mass":572.009,"inchikey":"RDSACQWTXKSHJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.017,"smiles":"COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1","spectrum_id":"CCMSLIB00016220109","spectrum_index":8199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"atorvastatin","exact_mass":558.254,"inchikey":"XUKUURHRXDUEBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.262,"smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016220110","spectrum_index":8200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tradipitant","exact_mass":587.096,"inchikey":"CAVRKWRKTNINFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.104,"smiles":"O=C(c1ccccc1Cl)c1c(-c2c(-c3ccncc3)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nccc1","spectrum_id":"CCMSLIB00016220111","spectrum_index":8201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etamiphylline","exact_mass":279.17,"inchikey":"AWKLBIOQCIORSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.178,"smiles":"CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016220112","spectrum_index":8202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carvotroline","exact_mass":295.149,"inchikey":"PMXOASNGMJAYTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.157,"smiles":"Fc1cc2c(cc1)[nH]c1c2CN(CCc2ccncc2)CC1","spectrum_id":"CCMSLIB00016220113","spectrum_index":8203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Finerenone","exact_mass":378.17,"inchikey":"BTBHLEZXCOBLCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.178,"smiles":"CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2","spectrum_id":"CCMSLIB00016220114","spectrum_index":8204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BELNACASAN","exact_mass":508.21,"inchikey":"SJDDOCKBXFJEJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.218,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016220115","spectrum_index":8205},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BELNACASAN","exact_mass":508.21,"inchikey":"SJDDOCKBXFJEJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.2,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016220116","spectrum_index":8206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gestrinone","exact_mass":308.179,"inchikey":"BJJXHLWLUDYTGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.186,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC","spectrum_id":"CCMSLIB00016220117","spectrum_index":8207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ethisterone","exact_mass":312.209,"inchikey":"CHNXZKVNWQUJIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.217,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016220118","spectrum_index":8208},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL383955","exact_mass":515.086,"inchikey":"XLVWDHAXEFKTIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.076,"smiles":"O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220119","spectrum_index":8209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL383955","exact_mass":515.086,"inchikey":"XLVWDHAXEFKTIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.094,"smiles":"O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220120","spectrum_index":8210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nalorphine","exact_mass":311.152,"inchikey":"UIQMVEYFGZJHCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.16,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5","spectrum_id":"CCMSLIB00016220121","spectrum_index":8211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carvotroline","exact_mass":295.148,"inchikey":"PMXOASNGMJAYTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.156,"smiles":"Fc1cc2c(cc1)[nH]c1c2CN(CCc2ccncc2)CC1","spectrum_id":"CCMSLIB00016220122","spectrum_index":8212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trelanserin","exact_mass":465.164,"inchikey":"JDLYOFUDIKMYBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.172,"smiles":"NC(=O)Cn1c(=O)cc(CCN2CCN(c3c4ccsc4ccn3)CC2)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016220123","spectrum_index":8213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL421533","exact_mass":451.172,"inchikey":"PVDGZHKJXXVONO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.18,"smiles":"O=C(O)CC1Cc2c(cc(OCCCNc3ccccn3)cc2)CN(CC(F)(F)F)C1=O","spectrum_id":"CCMSLIB00016220124","spectrum_index":8214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Coluracetam","exact_mass":341.174,"inchikey":"PSPGQHXMUKWNDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.182,"smiles":"Cc1c(C)c2c(NC(=O)CN3CCCC3=O)c3c(CCCC3)nc2o1","spectrum_id":"CCMSLIB00016220125","spectrum_index":8215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tradipitant","exact_mass":587.094,"inchikey":"CAVRKWRKTNINFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.102,"smiles":"O=C(c1ccccc1Cl)c1c(-c2c(-c3ccncc3)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nccc1","spectrum_id":"CCMSLIB00016220126","spectrum_index":8216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"COUMAPHOS","exact_mass":362.014,"inchikey":"BXNANOICGRISHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.022,"smiles":"CCOP(=S)(OCC)Oc1cc2c(cc1)c(C)c(Cl)c(=O)o2","spectrum_id":"CCMSLIB00016220127","spectrum_index":8217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ropivacaine","exact_mass":274.205,"inchikey":"ZKMNUMMKYBVTFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.212,"smiles":"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C","spectrum_id":"CCMSLIB00016220128","spectrum_index":8218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Finerenone","exact_mass":378.169,"inchikey":"BTBHLEZXCOBLCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.177,"smiles":"CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2","spectrum_id":"CCMSLIB00016220129","spectrum_index":8219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BELNACASAN","exact_mass":508.209,"inchikey":"SJDDOCKBXFJEJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.217,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016220130","spectrum_index":8220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"denbufylline","exact_mass":320.184,"inchikey":"HJPRDDKCXVCFOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.192,"smiles":"CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O","spectrum_id":"CCMSLIB00016220131","spectrum_index":8221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gestrinone","exact_mass":308.177,"inchikey":"BJJXHLWLUDYTGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.185,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC","spectrum_id":"CCMSLIB00016220132","spectrum_index":8222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ethisterone","exact_mass":312.209,"inchikey":"CHNXZKVNWQUJIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.217,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016220133","spectrum_index":8223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL383955","exact_mass":515.085,"inchikey":"XLVWDHAXEFKTIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.093,"smiles":"O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220134","spectrum_index":8224},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL383955","exact_mass":515.085,"inchikey":"XLVWDHAXEFKTIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.075,"smiles":"O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220135","spectrum_index":8225},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Refametinib","exact_mass":572.009,"inchikey":"RDSACQWTXKSHJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.998,"smiles":"COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1","spectrum_id":"CCMSLIB00016220136","spectrum_index":8226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Refametinib","exact_mass":572.009,"inchikey":"RDSACQWTXKSHJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.016,"smiles":"COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1","spectrum_id":"CCMSLIB00016220137","spectrum_index":8227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"atorvastatin","exact_mass":558.253,"inchikey":"XUKUURHRXDUEBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.261,"smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016220138","spectrum_index":8228},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"atorvastatin","exact_mass":558.253,"inchikey":"XUKUURHRXDUEBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.243,"smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016220139","spectrum_index":8229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIISOPROMINE","exact_mass":295.23,"inchikey":"YBJKOPHEJOMRMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.238,"smiles":"CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016220140","spectrum_index":8230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DF-1012","exact_mass":284.164,"inchikey":"STKDYVJHOZZQEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.172,"smiles":"CN1C2CCC1CC(NC(=O)c1c[nH]c3c1cccn3)C2","spectrum_id":"CCMSLIB00016220141","spectrum_index":8231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nifenazone","exact_mass":308.127,"inchikey":"BRZANEXCSZCZCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.135,"smiles":"Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016220142","spectrum_index":8232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sdz 220-581","exact_mass":369.053,"inchikey":"VBRJFXSFCYEZMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.061,"smiles":"NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O","spectrum_id":"CCMSLIB00016220143","spectrum_index":8233},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sdz 220-581","exact_mass":369.053,"inchikey":"VBRJFXSFCYEZMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.043,"smiles":"NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O","spectrum_id":"CCMSLIB00016220144","spectrum_index":8234},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siltenzepine","exact_mass":389.114,"inchikey":"DDBKYWMANNIJRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.104,"smiles":"O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12","spectrum_id":"CCMSLIB00016220145","spectrum_index":8235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siltenzepine","exact_mass":389.114,"inchikey":"DDBKYWMANNIJRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.122,"smiles":"O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12","spectrum_id":"CCMSLIB00016220146","spectrum_index":8236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Noopept","exact_mass":318.158,"inchikey":"PJNSMUBMSNAEEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.166,"smiles":"CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016220147","spectrum_index":8237},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.24,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.23,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016220148","spectrum_index":8238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.241,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.249,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016220149","spectrum_index":8239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RG2833","exact_mass":339.195,"inchikey":"VOPDXHFYDJAYNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.202,"smiles":"Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1","spectrum_id":"CCMSLIB00016220151","spectrum_index":8240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nizofenone","exact_mass":412.131,"inchikey":"WZGBZLHGOVJDET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.138,"smiles":"CCN(CC)Cc1nccn1-c1c(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016220152","spectrum_index":8241},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olaparib","exact_mass":434.176,"inchikey":"FDLYAMZZIXQODN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.165,"smiles":"O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1","spectrum_id":"CCMSLIB00016220153","spectrum_index":8242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olaparib","exact_mass":434.176,"inchikey":"FDLYAMZZIXQODN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.183,"smiles":"O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1","spectrum_id":"CCMSLIB00016220154","spectrum_index":8243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tritiozine","exact_mass":297.104,"inchikey":"MVOUIYUWRXPNKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.112,"smiles":"COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016220155","spectrum_index":8244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-257516","exact_mass":397.135,"inchikey":"ACCULLWIBRVLMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.143,"smiles":"O=c1nc(CCCN2CC=C(c3ccc(F)cc3)CC2)[nH]c2c1cccc2Cl","spectrum_id":"CCMSLIB00016220156","spectrum_index":8245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-770767","exact_mass":355.109,"inchikey":"HNXGIFYHJKEXNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.116,"smiles":"OC12CCC(c3nnc4c(Oc5ccccc5Cl)cccn34)(CC1)C2","spectrum_id":"CCMSLIB00016220157","spectrum_index":8246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LESINURAD","exact_mass":402.999,"inchikey":"FGQFOYHRJSUHMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.007,"smiles":"O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12","spectrum_id":"CCMSLIB00016220159","spectrum_index":8247},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LESINURAD","exact_mass":402.999,"inchikey":"FGQFOYHRJSUHMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.989,"smiles":"O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12","spectrum_id":"CCMSLIB00016220160","spectrum_index":8248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"formestane","exact_mass":302.188,"inchikey":"OSVMTWJCGUFAOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.195,"smiles":"CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O","spectrum_id":"CCMSLIB00016220161","spectrum_index":8249},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"formestane","exact_mass":302.188,"inchikey":"OSVMTWJCGUFAOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.177,"smiles":"CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O","spectrum_id":"CCMSLIB00016220162","spectrum_index":8250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"14165-85-6","exact_mass":361.135,"inchikey":"HUIUFNOUWOJTJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.143,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccc(C)cc1)C2C","spectrum_id":"CCMSLIB00016220163","spectrum_index":8251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elvitegravir","exact_mass":447.125,"inchikey":"JUZYLCPPVHEVSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.133,"smiles":"COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C","spectrum_id":"CCMSLIB00016220164","spectrum_index":8252},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":570.259,"inchikey":"DGKMBNVRIZTNTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":593.249,"smiles":"O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1","spectrum_id":"CCMSLIB00016220165","spectrum_index":8253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":570.259,"inchikey":"DGKMBNVRIZTNTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.267,"smiles":"O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1","spectrum_id":"CCMSLIB00016220166","spectrum_index":8254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone farnesylate","exact_mass":578.362,"inchikey":"SBQAKZYUNWNIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.369,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016220167","spectrum_index":8255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sdz 220-581","exact_mass":369.054,"inchikey":"VBRJFXSFCYEZMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.062,"smiles":"NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O","spectrum_id":"CCMSLIB00016220168","spectrum_index":8256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nizofenone","exact_mass":412.131,"inchikey":"WZGBZLHGOVJDET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.139,"smiles":"CCN(CC)Cc1nccn1-c1c(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016220169","spectrum_index":8257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-257516","exact_mass":397.135,"inchikey":"ACCULLWIBRVLMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.143,"smiles":"O=c1nc(CCCN2CC=C(c3ccc(F)cc3)CC2)[nH]c2c1cccc2Cl","spectrum_id":"CCMSLIB00016220170","spectrum_index":8258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIISOPROMINE","exact_mass":295.231,"inchikey":"YBJKOPHEJOMRMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.238,"smiles":"CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016220171","spectrum_index":8259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"formestane","exact_mass":302.188,"inchikey":"OSVMTWJCGUFAOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O","spectrum_id":"CCMSLIB00016220172","spectrum_index":8260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":570.259,"inchikey":"DGKMBNVRIZTNTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.267,"smiles":"O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1","spectrum_id":"CCMSLIB00016220173","spectrum_index":8261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Noopept","exact_mass":318.16,"inchikey":"PJNSMUBMSNAEEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.168,"smiles":"CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016220174","spectrum_index":8262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DF-1012","exact_mass":284.164,"inchikey":"STKDYVJHOZZQEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.172,"smiles":"CN1C2CCC1CC(NC(=O)c1c[nH]c3c1cccn3)C2","spectrum_id":"CCMSLIB00016220175","spectrum_index":8263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nifenazone","exact_mass":308.128,"inchikey":"BRZANEXCSZCZCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.136,"smiles":"Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016220176","spectrum_index":8264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siltenzepine","exact_mass":389.114,"inchikey":"DDBKYWMANNIJRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.122,"smiles":"O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12","spectrum_id":"CCMSLIB00016220178","spectrum_index":8265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RG2833","exact_mass":339.195,"inchikey":"VOPDXHFYDJAYNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.203,"smiles":"Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1","spectrum_id":"CCMSLIB00016220181","spectrum_index":8266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.241,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.249,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016220184","spectrum_index":8267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olaparib","exact_mass":434.175,"inchikey":"FDLYAMZZIXQODN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.182,"smiles":"O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1","spectrum_id":"CCMSLIB00016220185","spectrum_index":8268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tritiozine","exact_mass":297.104,"inchikey":"MVOUIYUWRXPNKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.112,"smiles":"COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016220187","spectrum_index":8269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LESINURAD","exact_mass":402.999,"inchikey":"FGQFOYHRJSUHMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.007,"smiles":"O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12","spectrum_id":"CCMSLIB00016220188","spectrum_index":8270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"14165-85-6","exact_mass":361.135,"inchikey":"HUIUFNOUWOJTJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.143,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccc(C)cc1)C2C","spectrum_id":"CCMSLIB00016220189","spectrum_index":8271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elvitegravir","exact_mass":447.125,"inchikey":"JUZYLCPPVHEVSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.133,"smiles":"COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C","spectrum_id":"CCMSLIB00016220190","spectrum_index":8272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone farnesylate","exact_mass":578.361,"inchikey":"SBQAKZYUNWNIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.368,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016220191","spectrum_index":8273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sdz 220-581","exact_mass":369.053,"inchikey":"VBRJFXSFCYEZMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.061,"smiles":"NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O","spectrum_id":"CCMSLIB00016220192","spectrum_index":8274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nizofenone","exact_mass":412.131,"inchikey":"WZGBZLHGOVJDET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.138,"smiles":"CCN(CC)Cc1nccn1-c1c(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016220193","spectrum_index":8275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-257516","exact_mass":397.136,"inchikey":"ACCULLWIBRVLMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.144,"smiles":"O=c1nc(CCCN2CC=C(c3ccc(F)cc3)CC2)[nH]c2c1cccc2Cl","spectrum_id":"CCMSLIB00016220194","spectrum_index":8276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIISOPROMINE","exact_mass":295.23,"inchikey":"YBJKOPHEJOMRMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.238,"smiles":"CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016220195","spectrum_index":8277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Noopept","exact_mass":318.159,"inchikey":"PJNSMUBMSNAEEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.167,"smiles":"CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016220196","spectrum_index":8278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DF-1012","exact_mass":284.164,"inchikey":"STKDYVJHOZZQEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.172,"smiles":"CN1C2CCC1CC(NC(=O)c1c[nH]c3c1cccn3)C2","spectrum_id":"CCMSLIB00016220197","spectrum_index":8279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nifenazone","exact_mass":308.127,"inchikey":"BRZANEXCSZCZCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.135,"smiles":"Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016220199","spectrum_index":8280},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siltenzepine","exact_mass":389.114,"inchikey":"DDBKYWMANNIJRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.104,"smiles":"O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12","spectrum_id":"CCMSLIB00016220200","spectrum_index":8281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siltenzepine","exact_mass":389.114,"inchikey":"DDBKYWMANNIJRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.122,"smiles":"O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12","spectrum_id":"CCMSLIB00016220201","spectrum_index":8282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RG2833","exact_mass":339.194,"inchikey":"VOPDXHFYDJAYNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.202,"smiles":"Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1","spectrum_id":"CCMSLIB00016220202","spectrum_index":8283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.241,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.249,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016220204","spectrum_index":8284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olaparib","exact_mass":434.176,"inchikey":"FDLYAMZZIXQODN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.183,"smiles":"O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1","spectrum_id":"CCMSLIB00016220206","spectrum_index":8285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tritiozine","exact_mass":297.103,"inchikey":"MVOUIYUWRXPNKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.111,"smiles":"COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016220207","spectrum_index":8286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LESINURAD","exact_mass":402.999,"inchikey":"FGQFOYHRJSUHMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.007,"smiles":"O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12","spectrum_id":"CCMSLIB00016220208","spectrum_index":8287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"formestane","exact_mass":302.188,"inchikey":"OSVMTWJCGUFAOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.195,"smiles":"CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O","spectrum_id":"CCMSLIB00016220210","spectrum_index":8288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"14165-85-6","exact_mass":361.135,"inchikey":"HUIUFNOUWOJTJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.143,"smiles":"COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccc(C)cc1)C2C","spectrum_id":"CCMSLIB00016220211","spectrum_index":8289},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elvitegravir","exact_mass":447.126,"inchikey":"JUZYLCPPVHEVSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.115,"smiles":"COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C","spectrum_id":"CCMSLIB00016220212","spectrum_index":8290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elvitegravir","exact_mass":447.126,"inchikey":"JUZYLCPPVHEVSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.133,"smiles":"COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C","spectrum_id":"CCMSLIB00016220213","spectrum_index":8291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":570.258,"inchikey":"DGKMBNVRIZTNTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.266,"smiles":"O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1","spectrum_id":"CCMSLIB00016220214","spectrum_index":8292},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":570.258,"inchikey":"DGKMBNVRIZTNTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":593.248,"smiles":"O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1","spectrum_id":"CCMSLIB00016220215","spectrum_index":8293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone farnesylate","exact_mass":578.36,"inchikey":"SBQAKZYUNWNIRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.367,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016220216","spectrum_index":8294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRA-0160","exact_mass":439.153,"inchikey":"QESXTNJNPLVEOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.161,"smiles":"NC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cc(F)ccc3)CC2)s1","spectrum_id":"CCMSLIB00016220217","spectrum_index":8295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TDN345","exact_mass":468.259,"inchikey":"OFRYIDMZALXALS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.267,"smiles":"C=C1N(C(C)(C)C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2","spectrum_id":"CCMSLIB00016220218","spectrum_index":8296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brinzolamide","exact_mass":383.064,"inchikey":"HCRKCZRJWPKOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.072,"smiles":"CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2","spectrum_id":"CCMSLIB00016220219","spectrum_index":8297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amonafide","exact_mass":283.132,"inchikey":"UPALIKSFLSVKIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.14,"smiles":"CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O","spectrum_id":"CCMSLIB00016220220","spectrum_index":8298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dobutamine","exact_mass":301.168,"inchikey":"JRWZLRBJNMZMFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016220221","spectrum_index":8299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACONIAZIDE","exact_mass":299.09,"inchikey":"MDFXJBQEWLCGHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.098,"smiles":"O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1","spectrum_id":"CCMSLIB00016220222","spectrum_index":8300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olamufloxacin","exact_mass":386.175,"inchikey":"LEILBPMISZFZQK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.183,"smiles":"Cc1c2c(c(N)c(F)c1N1CC(N)C3(CC3)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016220224","spectrum_index":8301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cemadotin","exact_mass":640.43,"inchikey":"XSAKVDNHFRWJKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":641.437,"smiles":"CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016220225","spectrum_index":8302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0249","exact_mass":431.182,"inchikey":"DDDZBLNULGDPGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.19,"smiles":"Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1","spectrum_id":"CCMSLIB00016220226","spectrum_index":8303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"90450-01-4","exact_mass":357.088,"inchikey":"HFTSPQUXYIMHAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.096,"smiles":"O=C(OCC1CC1)c1c2C3CCN3C(=O)c3c(cccc3Cl)-n2cn1","spectrum_id":"CCMSLIB00016220227","spectrum_index":8304},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"90450-01-4","exact_mass":357.088,"inchikey":"HFTSPQUXYIMHAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.078,"smiles":"O=C(OCC1CC1)c1c2C3CCN3C(=O)c3c(cccc3Cl)-n2cn1","spectrum_id":"CCMSLIB00016220228","spectrum_index":8305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"135525-71-2","exact_mass":282.137,"inchikey":"MHUVLRNBDLFMHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.145,"smiles":"CCc1c(C)[nH]c(=O)c(CCc2nc3ccccc3o2)c1","spectrum_id":"CCMSLIB00016220230","spectrum_index":8306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bifendate","exact_mass":418.09,"inchikey":"JMZOMFYRADAWOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.098,"smiles":"COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC","spectrum_id":"CCMSLIB00016220231","spectrum_index":8307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Izonsteride","exact_mass":422.149,"inchikey":"VMGWGDPZHXPFTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.156,"smiles":"CCc1c2nc(Sc3cc4c(cc3)C3(C)CCC(=O)N(C)C3CC4)sc2ccc1","spectrum_id":"CCMSLIB00016220232","spectrum_index":8308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"wy-47766","exact_mass":287.073,"inchikey":"SWPJMIZLPONDGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.081,"smiles":"COc1cccc(C[S+]([O-])c2nc3ccncc3[nH]2)c1","spectrum_id":"CCMSLIB00016220233","spectrum_index":8309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amonafide","exact_mass":283.132,"inchikey":"UPALIKSFLSVKIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.14,"smiles":"CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O","spectrum_id":"CCMSLIB00016220234","spectrum_index":8310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dobutamine","exact_mass":301.168,"inchikey":"JRWZLRBJNMZMFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016220235","spectrum_index":8311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brinzolamide","exact_mass":383.065,"inchikey":"HCRKCZRJWPKOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.072,"smiles":"CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2","spectrum_id":"CCMSLIB00016220236","spectrum_index":8312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRA-0160","exact_mass":439.153,"inchikey":"QESXTNJNPLVEOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.161,"smiles":"NC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cc(F)ccc3)CC2)s1","spectrum_id":"CCMSLIB00016220237","spectrum_index":8313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"135525-71-2","exact_mass":282.137,"inchikey":"MHUVLRNBDLFMHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.145,"smiles":"CCc1c(C)[nH]c(=O)c(CCc2nc3ccccc3o2)c1","spectrum_id":"CCMSLIB00016220238","spectrum_index":8314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TDN345","exact_mass":468.259,"inchikey":"OFRYIDMZALXALS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.267,"smiles":"C=C1N(C(C)(C)C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2","spectrum_id":"CCMSLIB00016220239","spectrum_index":8315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACONIAZIDE","exact_mass":299.091,"inchikey":"MDFXJBQEWLCGHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.098,"smiles":"O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1","spectrum_id":"CCMSLIB00016220240","spectrum_index":8316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cemadotin","exact_mass":640.432,"inchikey":"XSAKVDNHFRWJKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":641.44,"smiles":"CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016220241","spectrum_index":8317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0249","exact_mass":431.182,"inchikey":"DDDZBLNULGDPGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.19,"smiles":"Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1","spectrum_id":"CCMSLIB00016220242","spectrum_index":8318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Izonsteride","exact_mass":422.149,"inchikey":"VMGWGDPZHXPFTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.157,"smiles":"CCc1c2nc(Sc3cc4c(cc3)C3(C)CCC(=O)N(C)C3CC4)sc2ccc1","spectrum_id":"CCMSLIB00016220243","spectrum_index":8319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amonafide","exact_mass":283.132,"inchikey":"UPALIKSFLSVKIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.14,"smiles":"CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O","spectrum_id":"CCMSLIB00016220244","spectrum_index":8320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dobutamine","exact_mass":301.168,"inchikey":"JRWZLRBJNMZMFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016220245","spectrum_index":8321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRA-0160","exact_mass":439.153,"inchikey":"QESXTNJNPLVEOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.161,"smiles":"NC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cc(F)ccc3)CC2)s1","spectrum_id":"CCMSLIB00016220246","spectrum_index":8322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TDN345","exact_mass":468.259,"inchikey":"OFRYIDMZALXALS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.267,"smiles":"C=C1N(C(C)(C)C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2","spectrum_id":"CCMSLIB00016220247","spectrum_index":8323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brinzolamide","exact_mass":383.065,"inchikey":"HCRKCZRJWPKOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.073,"smiles":"CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2","spectrum_id":"CCMSLIB00016220248","spectrum_index":8324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACONIAZIDE","exact_mass":299.091,"inchikey":"MDFXJBQEWLCGHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.099,"smiles":"O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1","spectrum_id":"CCMSLIB00016220249","spectrum_index":8325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cemadotin","exact_mass":640.431,"inchikey":"XSAKVDNHFRWJKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":641.439,"smiles":"CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccccc1)C(C)C","spectrum_id":"CCMSLIB00016220250","spectrum_index":8326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0249","exact_mass":431.182,"inchikey":"DDDZBLNULGDPGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.19,"smiles":"Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1","spectrum_id":"CCMSLIB00016220251","spectrum_index":8327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"135525-71-2","exact_mass":282.137,"inchikey":"MHUVLRNBDLFMHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.145,"smiles":"CCc1c(C)[nH]c(=O)c(CCc2nc3ccccc3o2)c1","spectrum_id":"CCMSLIB00016220252","spectrum_index":8328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Valine, L-alanyl-L-glutaminylglycyl-","exact_mass":373.196,"inchikey":"DXRXYJYFADHAPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.204,"smiles":"CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016220254","spectrum_index":8329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eucatropine","exact_mass":291.184,"inchikey":"QSAVEGSLJISCDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.192,"smiles":"CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C","spectrum_id":"CCMSLIB00016220255","spectrum_index":8330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Heterocyclyl carbamate derivative 1","exact_mass":415.226,"inchikey":"BUXIWTJVINPFPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.234,"smiles":"Nc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)c1","spectrum_id":"CCMSLIB00016220256","spectrum_index":8331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1394033-54-5","exact_mass":414.153,"inchikey":"CLGCHUKGBICQTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.161,"smiles":"Cc1nc(-c2c(-c3ncc(C(F)(F)F)cc3)n(C)nc2)c2c(N3CCC3)ncnn12","spectrum_id":"CCMSLIB00016220257","spectrum_index":8332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hepronicate","exact_mass":505.222,"inchikey":"GUIBJJJLGSYNKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.23,"smiles":"CCCCCCC(COC(=O)c1cnccc1)(COC(=O)c1cnccc1)COC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016220258","spectrum_index":8333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefrotil","exact_mass":414.136,"inchikey":"QFTZCQVZVRVDTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.144,"smiles":"CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1","spectrum_id":"CCMSLIB00016220259","spectrum_index":8334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Golotimod","exact_mass":333.132,"inchikey":"CATMPQFFVNKDEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.14,"smiles":"NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016220260","spectrum_index":8335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCP-1","exact_mass":332.047,"inchikey":"PUPNJSIFIXXJCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.054,"smiles":"O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1","spectrum_id":"CCMSLIB00016220261","spectrum_index":8336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Y48NWN4BHC","exact_mass":297.153,"inchikey":"IBWCRYXZCIFQHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.161,"smiles":"CNCC1CC2c3ccccc3Cc3c(cc(F)cc3)C2O1","spectrum_id":"CCMSLIB00016220262","spectrum_index":8337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Valine, L-alanyl-L-glutaminylglycyl-","exact_mass":373.196,"inchikey":"DXRXYJYFADHAPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.204,"smiles":"CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016220263","spectrum_index":8338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eucatropine","exact_mass":291.184,"inchikey":"QSAVEGSLJISCDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.192,"smiles":"CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C","spectrum_id":"CCMSLIB00016220264","spectrum_index":8339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1394033-54-5","exact_mass":414.153,"inchikey":"CLGCHUKGBICQTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.161,"smiles":"Cc1nc(-c2c(-c3ncc(C(F)(F)F)cc3)n(C)nc2)c2c(N3CCC3)ncnn12","spectrum_id":"CCMSLIB00016220265","spectrum_index":8340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cytaphat","exact_mass":298.103,"inchikey":"SYGMWTYNSJGEGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.111,"smiles":"COP(=O)(OC)N1CC2CC(C1)c1cccc(=O)n1C2","spectrum_id":"CCMSLIB00016220266","spectrum_index":8341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Heterocyclyl carbamate derivative 1","exact_mass":415.226,"inchikey":"BUXIWTJVINPFPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.234,"smiles":"Nc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)c1","spectrum_id":"CCMSLIB00016220267","spectrum_index":8342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hepronicate","exact_mass":505.222,"inchikey":"GUIBJJJLGSYNKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.23,"smiles":"CCCCCCC(COC(=O)c1cnccc1)(COC(=O)c1cnccc1)COC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016220268","spectrum_index":8343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefrotil","exact_mass":414.137,"inchikey":"QFTZCQVZVRVDTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.145,"smiles":"CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1","spectrum_id":"CCMSLIB00016220269","spectrum_index":8344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Golotimod","exact_mass":333.132,"inchikey":"CATMPQFFVNKDEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.14,"smiles":"NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016220270","spectrum_index":8345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCP-1","exact_mass":332.047,"inchikey":"PUPNJSIFIXXJCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.055,"smiles":"O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1","spectrum_id":"CCMSLIB00016220271","spectrum_index":8346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Y48NWN4BHC","exact_mass":297.153,"inchikey":"IBWCRYXZCIFQHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.161,"smiles":"CNCC1CC2c3ccccc3Cc3c(cc(F)cc3)C2O1","spectrum_id":"CCMSLIB00016220272","spectrum_index":8347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Valine, L-alanyl-L-glutaminylglycyl-","exact_mass":373.196,"inchikey":"DXRXYJYFADHAPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.204,"smiles":"CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016220273","spectrum_index":8348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefrotil","exact_mass":414.136,"inchikey":"QFTZCQVZVRVDTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.144,"smiles":"CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1","spectrum_id":"CCMSLIB00016220274","spectrum_index":8349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Golotimod","exact_mass":333.132,"inchikey":"CATMPQFFVNKDEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.14,"smiles":"NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016220275","spectrum_index":8350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eucatropine","exact_mass":291.184,"inchikey":"QSAVEGSLJISCDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.192,"smiles":"CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C","spectrum_id":"CCMSLIB00016220276","spectrum_index":8351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1394033-54-5","exact_mass":414.153,"inchikey":"CLGCHUKGBICQTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.161,"smiles":"Cc1nc(-c2c(-c3ncc(C(F)(F)F)cc3)n(C)nc2)c2c(N3CCC3)ncnn12","spectrum_id":"CCMSLIB00016220277","spectrum_index":8352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Heterocyclyl carbamate derivative 1","exact_mass":415.226,"inchikey":"BUXIWTJVINPFPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.234,"smiles":"Nc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)c1","spectrum_id":"CCMSLIB00016220278","spectrum_index":8353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hepronicate","exact_mass":505.222,"inchikey":"GUIBJJJLGSYNKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.229,"smiles":"CCCCCCC(COC(=O)c1cnccc1)(COC(=O)c1cnccc1)COC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016220279","spectrum_index":8354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCP-1","exact_mass":332.047,"inchikey":"PUPNJSIFIXXJCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.054,"smiles":"O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1","spectrum_id":"CCMSLIB00016220280","spectrum_index":8355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Y48NWN4BHC","exact_mass":297.153,"inchikey":"IBWCRYXZCIFQHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.161,"smiles":"CNCC1CC2c3ccccc3Cc3c(cc(F)cc3)C2O1","spectrum_id":"CCMSLIB00016220281","spectrum_index":8356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RN-1734","exact_mass":352.078,"inchikey":"IHYZMEAZAIFMTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.086,"smiles":"CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016220282","spectrum_index":8357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"raloxifene","exact_mass":473.167,"inchikey":"GZUITABIAKMVPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.174,"smiles":"O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016220283","spectrum_index":8358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL313428","exact_mass":297.137,"inchikey":"KXMMGQLBJHBUEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.144,"smiles":"CCN(O)CCc1cc2c(cc1)OCc1ccccc1C2=O","spectrum_id":"CCMSLIB00016220284","spectrum_index":8359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-92032","exact_mass":507.27,"inchikey":"UVPCKMJVJLKETQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.278,"smiles":"CC(C)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)c(NCCO)c1","spectrum_id":"CCMSLIB00016220285","spectrum_index":8360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-839","exact_mass":538.323,"inchikey":"GAQHYZNOMLXSEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.331,"smiles":"CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1","spectrum_id":"CCMSLIB00016220286","spectrum_index":8361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aditoprim","exact_mass":303.17,"inchikey":"QBQMXWZTRRWPGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.177,"smiles":"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C","spectrum_id":"CCMSLIB00016220287","spectrum_index":8362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydromorphone","exact_mass":285.137,"inchikey":"WVLOADHCBXTIJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.145,"smiles":"CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5","spectrum_id":"CCMSLIB00016220288","spectrum_index":8363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEFAPAROLE","exact_mass":493.055,"inchikey":"SBUCDZYLTRYMFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.063,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccc(O)cc4)C3SC2)s1","spectrum_id":"CCMSLIB00016220289","spectrum_index":8364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linopirdine","exact_mass":391.169,"inchikey":"YEJCDKJIEMIWRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.177,"smiles":"O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1","spectrum_id":"CCMSLIB00016220290","spectrum_index":8365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vamicamide","exact_mass":297.184,"inchikey":"BWNLUIXQIHPUGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.192,"smiles":"CC(CC(C(N)=O)(c1ccccc1)c1ccccn1)N(C)C","spectrum_id":"CCMSLIB00016220291","spectrum_index":8366},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZARIBINE","exact_mass":371.097,"inchikey":"QQOBRRFOVWGIMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.087,"smiles":"CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016220292","spectrum_index":8367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metamelfalan","exact_mass":304.074,"inchikey":"QDGAVODICPCDMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.082,"smiles":"NC(Cc1cc(N(CCCl)CCCl)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016220293","spectrum_index":8368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GAL-021","exact_mass":254.186,"inchikey":"FJNLCHNQVJVCPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.194,"smiles":"CCCNc1nc(NCCC)nc(N(C)OC)n1","spectrum_id":"CCMSLIB00016220294","spectrum_index":8369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talampanel","exact_mass":337.143,"inchikey":"JACAAXNEHGBPOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.151,"smiles":"CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3","spectrum_id":"CCMSLIB00016220295","spectrum_index":8370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thionisoxetine","exact_mass":287.135,"inchikey":"NDVZIUGCCMZHLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.143,"smiles":"CNCCC(Oc1ccccc1SC)c1ccccc1","spectrum_id":"CCMSLIB00016220296","spectrum_index":8371},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clothixamide","exact_mass":441.164,"inchikey":"WXFFTUKVTRHPLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.154,"smiles":"CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016220297","spectrum_index":8372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clothixamide","exact_mass":441.164,"inchikey":"WXFFTUKVTRHPLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.172,"smiles":"CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016220298","spectrum_index":8373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR 69071","exact_mass":556.199,"inchikey":"DRZXDZYWZSKFDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.207,"smiles":"COc1cc(C(C)C)c2C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016220299","spectrum_index":8374},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR 69071","exact_mass":556.199,"inchikey":"DRZXDZYWZSKFDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.189,"smiles":"COc1cc(C(C)C)c2C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016220300","spectrum_index":8375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etizolam","exact_mass":342.071,"inchikey":"VMZUTJCNQWMAGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.078,"smiles":"CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl","spectrum_id":"CCMSLIB00016220301","spectrum_index":8376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semotiadil","exact_mass":536.199,"inchikey":"RKXVEXUAWGRFNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.207,"smiles":"COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016220302","spectrum_index":8377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orantinib","exact_mass":310.131,"inchikey":"NHFDRBXTEDBWCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.139,"smiles":"Cc1c(CCC(=O)O)c(C)c(C=C2C(=O)Nc3ccccc23)[nH]1","spectrum_id":"CCMSLIB00016220303","spectrum_index":8378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PROQUAZONE","exact_mass":278.142,"inchikey":"JTIGKVIOEQASGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.15,"smiles":"Cc1cc2c(cc1)c(-c1ccccc1)nc(=O)n2C(C)C","spectrum_id":"CCMSLIB00016220305","spectrum_index":8379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufezolac","exact_mass":334.169,"inchikey":"JBJASTVVFKIZBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.176,"smiles":"CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O","spectrum_id":"CCMSLIB00016220306","spectrum_index":8380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydromorphone","exact_mass":285.137,"inchikey":"WVLOADHCBXTIJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.145,"smiles":"CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5","spectrum_id":"CCMSLIB00016220307","spectrum_index":8381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEFAPAROLE","exact_mass":493.054,"inchikey":"SBUCDZYLTRYMFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.062,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccc(O)cc4)C3SC2)s1","spectrum_id":"CCMSLIB00016220308","spectrum_index":8382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linopirdine","exact_mass":391.169,"inchikey":"YEJCDKJIEMIWRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.177,"smiles":"O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1","spectrum_id":"CCMSLIB00016220309","spectrum_index":8383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GAL-021","exact_mass":254.186,"inchikey":"FJNLCHNQVJVCPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.194,"smiles":"CCCNc1nc(NCCC)nc(N(C)OC)n1","spectrum_id":"CCMSLIB00016220310","spectrum_index":8384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"raloxifene","exact_mass":473.166,"inchikey":"GZUITABIAKMVPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.174,"smiles":"O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016220311","spectrum_index":8385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RN-1734","exact_mass":352.078,"inchikey":"IHYZMEAZAIFMTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.086,"smiles":"CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016220312","spectrum_index":8386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL313428","exact_mass":297.137,"inchikey":"KXMMGQLBJHBUEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.144,"smiles":"CCN(O)CCc1cc2c(cc1)OCc1ccccc1C2=O","spectrum_id":"CCMSLIB00016220313","spectrum_index":8387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thionisoxetine","exact_mass":287.134,"inchikey":"NDVZIUGCCMZHLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.142,"smiles":"CNCCC(Oc1ccccc1SC)c1ccccc1","spectrum_id":"CCMSLIB00016220314","spectrum_index":8388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR 69071","exact_mass":556.199,"inchikey":"DRZXDZYWZSKFDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.207,"smiles":"COc1cc(C(C)C)c2C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016220315","spectrum_index":8389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orantinib","exact_mass":310.131,"inchikey":"NHFDRBXTEDBWCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.139,"smiles":"Cc1c(CCC(=O)O)c(C)c(C=C2C(=O)Nc3ccccc23)[nH]1","spectrum_id":"CCMSLIB00016220316","spectrum_index":8390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-92032","exact_mass":507.269,"inchikey":"UVPCKMJVJLKETQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.277,"smiles":"CC(C)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)c(NCCO)c1","spectrum_id":"CCMSLIB00016220317","spectrum_index":8391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-839","exact_mass":538.323,"inchikey":"GAQHYZNOMLXSEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.331,"smiles":"CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1","spectrum_id":"CCMSLIB00016220318","spectrum_index":8392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufezolac","exact_mass":334.168,"inchikey":"JBJASTVVFKIZBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.176,"smiles":"CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O","spectrum_id":"CCMSLIB00016220319","spectrum_index":8393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aditoprim","exact_mass":303.17,"inchikey":"QBQMXWZTRRWPGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.177,"smiles":"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C","spectrum_id":"CCMSLIB00016220320","spectrum_index":8394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vamicamide","exact_mass":297.185,"inchikey":"BWNLUIXQIHPUGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.192,"smiles":"CC(CC(C(N)=O)(c1ccccc1)c1ccccn1)N(C)C","spectrum_id":"CCMSLIB00016220321","spectrum_index":8395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metamelfalan","exact_mass":304.075,"inchikey":"QDGAVODICPCDMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.082,"smiles":"NC(Cc1cc(N(CCCl)CCCl)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016220322","spectrum_index":8396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talampanel","exact_mass":337.143,"inchikey":"JACAAXNEHGBPOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.151,"smiles":"CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3","spectrum_id":"CCMSLIB00016220323","spectrum_index":8397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clothixamide","exact_mass":441.164,"inchikey":"WXFFTUKVTRHPLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.172,"smiles":"CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016220324","spectrum_index":8398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etizolam","exact_mass":342.07,"inchikey":"VMZUTJCNQWMAGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.078,"smiles":"CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl","spectrum_id":"CCMSLIB00016220325","spectrum_index":8399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semotiadil","exact_mass":536.198,"inchikey":"RKXVEXUAWGRFNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.206,"smiles":"COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016220326","spectrum_index":8400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aditoprim","exact_mass":303.169,"inchikey":"QBQMXWZTRRWPGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.177,"smiles":"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C","spectrum_id":"CCMSLIB00016220327","spectrum_index":8401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linopirdine","exact_mass":391.169,"inchikey":"YEJCDKJIEMIWRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.177,"smiles":"O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1","spectrum_id":"CCMSLIB00016220328","spectrum_index":8402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"raloxifene","exact_mass":473.167,"inchikey":"GZUITABIAKMVPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.175,"smiles":"O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016220329","spectrum_index":8403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RN-1734","exact_mass":352.078,"inchikey":"IHYZMEAZAIFMTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.086,"smiles":"CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016220330","spectrum_index":8404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL313428","exact_mass":297.137,"inchikey":"KXMMGQLBJHBUEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.145,"smiles":"CCN(O)CCc1cc2c(cc1)OCc1ccccc1C2=O","spectrum_id":"CCMSLIB00016220331","spectrum_index":8405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thionisoxetine","exact_mass":287.134,"inchikey":"NDVZIUGCCMZHLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.142,"smiles":"CNCCC(Oc1ccccc1SC)c1ccccc1","spectrum_id":"CCMSLIB00016220332","spectrum_index":8406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orantinib","exact_mass":310.132,"inchikey":"NHFDRBXTEDBWCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.14,"smiles":"Cc1c(CCC(=O)O)c(C)c(C=C2C(=O)Nc3ccccc23)[nH]1","spectrum_id":"CCMSLIB00016220333","spectrum_index":8407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-92032","exact_mass":507.27,"inchikey":"UVPCKMJVJLKETQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.278,"smiles":"CC(C)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)c(NCCO)c1","spectrum_id":"CCMSLIB00016220334","spectrum_index":8408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-839","exact_mass":538.323,"inchikey":"GAQHYZNOMLXSEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.331,"smiles":"CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1","spectrum_id":"CCMSLIB00016220335","spectrum_index":8409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufezolac","exact_mass":334.169,"inchikey":"JBJASTVVFKIZBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.176,"smiles":"CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O","spectrum_id":"CCMSLIB00016220336","spectrum_index":8410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydromorphone","exact_mass":285.136,"inchikey":"WVLOADHCBXTIJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.144,"smiles":"CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5","spectrum_id":"CCMSLIB00016220337","spectrum_index":8411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vamicamide","exact_mass":297.184,"inchikey":"BWNLUIXQIHPUGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.192,"smiles":"CC(CC(C(N)=O)(c1ccccc1)c1ccccn1)N(C)C","spectrum_id":"CCMSLIB00016220338","spectrum_index":8412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metamelfalan","exact_mass":304.074,"inchikey":"QDGAVODICPCDMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.082,"smiles":"NC(Cc1cc(N(CCCl)CCCl)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016220339","spectrum_index":8413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talampanel","exact_mass":337.143,"inchikey":"JACAAXNEHGBPOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.151,"smiles":"CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3","spectrum_id":"CCMSLIB00016220340","spectrum_index":8414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clothixamide","exact_mass":441.164,"inchikey":"WXFFTUKVTRHPLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.172,"smiles":"CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016220341","spectrum_index":8415},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR 69071","exact_mass":556.199,"inchikey":"DRZXDZYWZSKFDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.189,"smiles":"COc1cc(C(C)C)c2C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016220342","spectrum_index":8416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR 69071","exact_mass":556.199,"inchikey":"DRZXDZYWZSKFDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.207,"smiles":"COc1cc(C(C)C)c2C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016220343","spectrum_index":8417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etizolam","exact_mass":342.071,"inchikey":"VMZUTJCNQWMAGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.079,"smiles":"CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl","spectrum_id":"CCMSLIB00016220344","spectrum_index":8418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semotiadil","exact_mass":536.199,"inchikey":"RKXVEXUAWGRFNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.207,"smiles":"COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016220345","spectrum_index":8419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD0156","exact_mass":461.243,"inchikey":"AOTRIQLYUAFVSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.251,"smiles":"CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1","spectrum_id":"CCMSLIB00016220346","spectrum_index":8420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4788232","exact_mass":394.149,"inchikey":"OIIUEKRYRHKNOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.156,"smiles":"CC(C)S(=O)(=O)NC1CCC(CNc2nc(-c3ccccn3)cs2)CC1","spectrum_id":"CCMSLIB00016220347","spectrum_index":8421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162004","exact_mass":261.16,"inchikey":"PBPRQPIBDPMTFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.168,"smiles":"CCCOc1nc(N)c2ncn(C3CCCC3)c2n1","spectrum_id":"CCMSLIB00016220348","spectrum_index":8422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trimeprazine","exact_mass":298.151,"inchikey":"ZZHLYYDVIOPZBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.159,"smiles":"CC(CN(C)C)CN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016220349","spectrum_index":8423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HALOBETASOL PROPIONATE","exact_mass":484.183,"inchikey":"BDSYKGHYMJNPAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.191,"smiles":"CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016220350","spectrum_index":8424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1140964-99-3","exact_mass":317.128,"inchikey":"JLFSBHQQXIAQEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.136,"smiles":"O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23","spectrum_id":"CCMSLIB00016220351","spectrum_index":8425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perisoxal","exact_mass":272.153,"inchikey":"XKFIQZCHJUUSBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.161,"smiles":"OC(CN1CCCCC1)c1noc(-c2ccccc2)c1","spectrum_id":"CCMSLIB00016220352","spectrum_index":8426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0623","exact_mass":456.01,"inchikey":"RFWVETIZUQEJEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.018,"smiles":"O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1","spectrum_id":"CCMSLIB00016220353","spectrum_index":8427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENPERIDOL","exact_mass":381.186,"inchikey":"FEBOTPHFXYHVPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.194,"smiles":"O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220354","spectrum_index":8428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tifluadom","exact_mass":393.132,"inchikey":"NPGABYHTDVGGJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.139,"smiles":"CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cscc1","spectrum_id":"CCMSLIB00016220355","spectrum_index":8429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Budipine","exact_mass":293.215,"inchikey":"QIHLUZAFSSMXHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.223,"smiles":"CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016220356","spectrum_index":8430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mindodilol","exact_mass":380.21,"inchikey":"ARFNSMYWLYZEPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"OC(COc1c2cc[nH]c2ccc1)CN1CCC(COc2ccccc2)CC1","spectrum_id":"CCMSLIB00016220357","spectrum_index":8431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-15845 free base","exact_mass":375.133,"inchikey":"HZQHAAFWVRDHMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.141,"smiles":"COc1ccccc1SCC(C)CNC1COc2ccccc2SC1","spectrum_id":"CCMSLIB00016220358","spectrum_index":8432},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rosuvastatin","exact_mass":481.169,"inchikey":"BPRHUIZQVSMCRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.158,"smiles":"CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016220359","spectrum_index":8433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rosuvastatin","exact_mass":481.169,"inchikey":"BPRHUIZQVSMCRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.176,"smiles":"CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016220360","spectrum_index":8434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rec 15/3079","exact_mass":466.259,"inchikey":"HVMKWKIPLGPYAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.267,"smiles":"COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2[N+](=O)[O-])CC1","spectrum_id":"CCMSLIB00016220361","spectrum_index":8435},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rec 15/3079","exact_mass":466.259,"inchikey":"HVMKWKIPLGPYAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.249,"smiles":"COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2[N+](=O)[O-])CC1","spectrum_id":"CCMSLIB00016220362","spectrum_index":8436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AFN-1252","exact_mass":375.158,"inchikey":"QXTWSUQCXCWEHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.166,"smiles":"Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12","spectrum_id":"CCMSLIB00016220363","spectrum_index":8437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Altrenogest","exact_mass":310.194,"inchikey":"VWAUPFMBXBWEQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.202,"smiles":"C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C","spectrum_id":"CCMSLIB00016220364","spectrum_index":8438},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY-2300559","exact_mass":434.174,"inchikey":"DWQVYDLTPMGYNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.171,"smiles":"CCCc1c(OCc2ccc(C(O)c3cc(C(=O)O)ccc3)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016220365","spectrum_index":8439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY-2300559","exact_mass":434.174,"inchikey":"DWQVYDLTPMGYNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.182,"smiles":"CCCc1c(OCc2ccc(C(O)c3cc(C(=O)O)ccc3)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016220366","spectrum_index":8440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD0156","exact_mass":461.242,"inchikey":"AOTRIQLYUAFVSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.25,"smiles":"CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1","spectrum_id":"CCMSLIB00016220367","spectrum_index":8441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0623","exact_mass":456.009,"inchikey":"RFWVETIZUQEJEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.017,"smiles":"O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1","spectrum_id":"CCMSLIB00016220368","spectrum_index":8442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4788232","exact_mass":394.149,"inchikey":"OIIUEKRYRHKNOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.157,"smiles":"CC(C)S(=O)(=O)NC1CCC(CNc2nc(-c3ccccn3)cs2)CC1","spectrum_id":"CCMSLIB00016220369","spectrum_index":8443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162004","exact_mass":261.159,"inchikey":"PBPRQPIBDPMTFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.167,"smiles":"CCCOc1nc(N)c2ncn(C3CCCC3)c2n1","spectrum_id":"CCMSLIB00016220370","spectrum_index":8444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trimeprazine","exact_mass":298.151,"inchikey":"ZZHLYYDVIOPZBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.159,"smiles":"CC(CN(C)C)CN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016220371","spectrum_index":8445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-15845 free base","exact_mass":375.133,"inchikey":"HZQHAAFWVRDHMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.141,"smiles":"COc1ccccc1SCC(C)CNC1COc2ccccc2SC1","spectrum_id":"CCMSLIB00016220372","spectrum_index":8446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rec 15/3079","exact_mass":466.258,"inchikey":"HVMKWKIPLGPYAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.266,"smiles":"COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2[N+](=O)[O-])CC1","spectrum_id":"CCMSLIB00016220373","spectrum_index":8447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HALOBETASOL PROPIONATE","exact_mass":484.183,"inchikey":"BDSYKGHYMJNPAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.191,"smiles":"CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016220374","spectrum_index":8448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1140964-99-3","exact_mass":317.127,"inchikey":"JLFSBHQQXIAQEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.135,"smiles":"O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23","spectrum_id":"CCMSLIB00016220375","spectrum_index":8449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perisoxal","exact_mass":272.153,"inchikey":"XKFIQZCHJUUSBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.16,"smiles":"OC(CN1CCCCC1)c1noc(-c2ccccc2)c1","spectrum_id":"CCMSLIB00016220376","spectrum_index":8450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENPERIDOL","exact_mass":381.186,"inchikey":"FEBOTPHFXYHVPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.193,"smiles":"O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220377","spectrum_index":8451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tifluadom","exact_mass":393.131,"inchikey":"NPGABYHTDVGGJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.139,"smiles":"CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cscc1","spectrum_id":"CCMSLIB00016220378","spectrum_index":8452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mindodilol","exact_mass":380.21,"inchikey":"ARFNSMYWLYZEPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"OC(COc1c2cc[nH]c2ccc1)CN1CCC(COc2ccccc2)CC1","spectrum_id":"CCMSLIB00016220379","spectrum_index":8453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rosuvastatin","exact_mass":481.168,"inchikey":"BPRHUIZQVSMCRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.176,"smiles":"CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016220381","spectrum_index":8454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AFN-1252","exact_mass":375.158,"inchikey":"QXTWSUQCXCWEHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.166,"smiles":"Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12","spectrum_id":"CCMSLIB00016220382","spectrum_index":8455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Altrenogest","exact_mass":310.193,"inchikey":"VWAUPFMBXBWEQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.201,"smiles":"C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C","spectrum_id":"CCMSLIB00016220383","spectrum_index":8456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY-2300559","exact_mass":434.173,"inchikey":"DWQVYDLTPMGYNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.181,"smiles":"CCCc1c(OCc2ccc(C(O)c3cc(C(=O)O)ccc3)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016220385","spectrum_index":8457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1140964-99-3","exact_mass":317.128,"inchikey":"JLFSBHQQXIAQEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.136,"smiles":"O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23","spectrum_id":"CCMSLIB00016220386","spectrum_index":8458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD0156","exact_mass":461.243,"inchikey":"AOTRIQLYUAFVSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.251,"smiles":"CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1","spectrum_id":"CCMSLIB00016220387","spectrum_index":8459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4788232","exact_mass":394.149,"inchikey":"OIIUEKRYRHKNOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.157,"smiles":"CC(C)S(=O)(=O)NC1CCC(CNc2nc(-c3ccccn3)cs2)CC1","spectrum_id":"CCMSLIB00016220388","spectrum_index":8460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trimeprazine","exact_mass":298.151,"inchikey":"ZZHLYYDVIOPZBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.159,"smiles":"CC(CN(C)C)CN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016220389","spectrum_index":8461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-15845 free base","exact_mass":375.133,"inchikey":"HZQHAAFWVRDHMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.141,"smiles":"COc1ccccc1SCC(C)CNC1COc2ccccc2SC1","spectrum_id":"CCMSLIB00016220390","spectrum_index":8462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rec 15/3079","exact_mass":466.259,"inchikey":"HVMKWKIPLGPYAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.267,"smiles":"COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2[N+](=O)[O-])CC1","spectrum_id":"CCMSLIB00016220391","spectrum_index":8463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HALOBETASOL PROPIONATE","exact_mass":484.184,"inchikey":"BDSYKGHYMJNPAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.191,"smiles":"CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016220392","spectrum_index":8464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Perisoxal","exact_mass":272.152,"inchikey":"XKFIQZCHJUUSBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.16,"smiles":"OC(CN1CCCCC1)c1noc(-c2ccccc2)c1","spectrum_id":"CCMSLIB00016220393","spectrum_index":8465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENPERIDOL","exact_mass":381.186,"inchikey":"FEBOTPHFXYHVPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.194,"smiles":"O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220394","spectrum_index":8466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tifluadom","exact_mass":393.132,"inchikey":"NPGABYHTDVGGJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.139,"smiles":"CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cscc1","spectrum_id":"CCMSLIB00016220395","spectrum_index":8467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mindodilol","exact_mass":380.21,"inchikey":"ARFNSMYWLYZEPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"OC(COc1c2cc[nH]c2ccc1)CN1CCC(COc2ccccc2)CC1","spectrum_id":"CCMSLIB00016220396","spectrum_index":8468},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rosuvastatin","exact_mass":481.169,"inchikey":"BPRHUIZQVSMCRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.159,"smiles":"CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016220397","spectrum_index":8469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rosuvastatin","exact_mass":481.169,"inchikey":"BPRHUIZQVSMCRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.177,"smiles":"CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016220398","spectrum_index":8470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AFN-1252","exact_mass":375.158,"inchikey":"QXTWSUQCXCWEHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.166,"smiles":"Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12","spectrum_id":"CCMSLIB00016220399","spectrum_index":8471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY-2300559","exact_mass":434.173,"inchikey":"DWQVYDLTPMGYNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.181,"smiles":"CCCc1c(OCc2ccc(C(O)c3cc(C(=O)O)ccc3)cc2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016220400","spectrum_index":8472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butinazocine","exact_mass":285.173,"inchikey":"YEFFVIUQXXNVGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.181,"smiles":"C#CCCN1CCC2(O)c3c(ccc(O)c3)CC1C2(C)C","spectrum_id":"CCMSLIB00016220401","spectrum_index":8473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mapinastine","exact_mass":410.28,"inchikey":"CXFNDBLYDZRFQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.288,"smiles":"CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016220402","spectrum_index":8474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azaperone","exact_mass":327.175,"inchikey":"XTKDAFGWCDAMPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.183,"smiles":"O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220403","spectrum_index":8475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-548","exact_mass":461.222,"inchikey":"RQVKVJIRFKVPBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.23,"smiles":"Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc3ccccc3cc2)c1=O","spectrum_id":"CCMSLIB00016220404","spectrum_index":8476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"153436-54-5","exact_mass":359.027,"inchikey":"LSPANGZZENHZNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.035,"smiles":"COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1","spectrum_id":"CCMSLIB00016220405","spectrum_index":8477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103417-69-2","exact_mass":426.154,"inchikey":"BFLKGKGRZKABHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.162,"smiles":"CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220406","spectrum_index":8478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-H9W4YH429K","exact_mass":596.284,"inchikey":"RZMCXMNNXGCFQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.292,"smiles":"Cc1ccccc1OCC(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(OC(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016220407","spectrum_index":8479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-114271","exact_mass":404.102,"inchikey":"YVIXXPCJZAUQHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.11,"smiles":"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016220408","spectrum_index":8480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setiptiline","exact_mass":261.152,"inchikey":"GVPIXRLYKVFFMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.16,"smiles":"CN1CCC2=C(C1)c1ccccc1Cc1ccccc21","spectrum_id":"CCMSLIB00016220409","spectrum_index":8481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"90450-01-4","exact_mass":357.088,"inchikey":"HFTSPQUXYIMHAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.095,"smiles":"O=C(OCC1CC1)c1c2C3CCN3C(=O)c3c(cccc3Cl)-n2cn1","spectrum_id":"CCMSLIB00016220410","spectrum_index":8482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-351647","exact_mass":537.182,"inchikey":"TYWBAYRNYLDJBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.19,"smiles":"O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1","spectrum_id":"CCMSLIB00016220411","spectrum_index":8483},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-97M3221V6B","exact_mass":552.199,"inchikey":"POTREZAYKLAUSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.189,"smiles":"CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016220412","spectrum_index":8484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-97M3221V6B","exact_mass":552.199,"inchikey":"POTREZAYKLAUSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.207,"smiles":"CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016220413","spectrum_index":8485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butinazocine","exact_mass":285.173,"inchikey":"YEFFVIUQXXNVGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.181,"smiles":"C#CCCN1CCC2(O)c3c(ccc(O)c3)CC1C2(C)C","spectrum_id":"CCMSLIB00016220414","spectrum_index":8486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mapinastine","exact_mass":410.279,"inchikey":"CXFNDBLYDZRFQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.287,"smiles":"CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016220415","spectrum_index":8487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-114271","exact_mass":404.102,"inchikey":"YVIXXPCJZAUQHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.11,"smiles":"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016220416","spectrum_index":8488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-548","exact_mass":461.222,"inchikey":"RQVKVJIRFKVPBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.23,"smiles":"Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc3ccccc3cc2)c1=O","spectrum_id":"CCMSLIB00016220417","spectrum_index":8489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"153436-54-5","exact_mass":359.027,"inchikey":"LSPANGZZENHZNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.035,"smiles":"COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1","spectrum_id":"CCMSLIB00016220418","spectrum_index":8490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103417-69-2","exact_mass":426.155,"inchikey":"BFLKGKGRZKABHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.163,"smiles":"CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220419","spectrum_index":8491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-H9W4YH429K","exact_mass":596.284,"inchikey":"RZMCXMNNXGCFQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.292,"smiles":"Cc1ccccc1OCC(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(OC(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016220420","spectrum_index":8492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azaperone","exact_mass":327.175,"inchikey":"XTKDAFGWCDAMPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.183,"smiles":"O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220421","spectrum_index":8493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-351647","exact_mass":537.183,"inchikey":"TYWBAYRNYLDJBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.191,"smiles":"O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1","spectrum_id":"CCMSLIB00016220422","spectrum_index":8494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-97M3221V6B","exact_mass":552.2,"inchikey":"POTREZAYKLAUSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.208,"smiles":"CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016220423","spectrum_index":8495},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-97M3221V6B","exact_mass":552.2,"inchikey":"POTREZAYKLAUSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.19,"smiles":"CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016220424","spectrum_index":8496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"192703-06-3","exact_mass":475.239,"inchikey":"SUGVYNSRNKFXQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.247,"smiles":"Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2cc(C)c(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016220425","spectrum_index":8497},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"192703-06-3","exact_mass":475.239,"inchikey":"SUGVYNSRNKFXQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.229,"smiles":"Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2cc(C)c(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016220426","spectrum_index":8498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butinazocine","exact_mass":285.173,"inchikey":"YEFFVIUQXXNVGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.181,"smiles":"C#CCCN1CCC2(O)c3c(ccc(O)c3)CC1C2(C)C","spectrum_id":"CCMSLIB00016220427","spectrum_index":8499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mapinastine","exact_mass":410.279,"inchikey":"CXFNDBLYDZRFQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.287,"smiles":"CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016220428","spectrum_index":8500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azaperone","exact_mass":327.175,"inchikey":"XTKDAFGWCDAMPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.183,"smiles":"O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220429","spectrum_index":8501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-114271","exact_mass":404.102,"inchikey":"YVIXXPCJZAUQHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.11,"smiles":"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016220430","spectrum_index":8502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-548","exact_mass":461.221,"inchikey":"RQVKVJIRFKVPBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.229,"smiles":"Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc3ccccc3cc2)c1=O","spectrum_id":"CCMSLIB00016220431","spectrum_index":8503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"153436-54-5","exact_mass":359.027,"inchikey":"LSPANGZZENHZNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.035,"smiles":"COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1","spectrum_id":"CCMSLIB00016220432","spectrum_index":8504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103417-69-2","exact_mass":426.155,"inchikey":"BFLKGKGRZKABHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.162,"smiles":"CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220433","spectrum_index":8505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-351647","exact_mass":537.182,"inchikey":"TYWBAYRNYLDJBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.19,"smiles":"O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1","spectrum_id":"CCMSLIB00016220434","spectrum_index":8506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-97M3221V6B","exact_mass":552.199,"inchikey":"POTREZAYKLAUSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.206,"smiles":"CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016220435","spectrum_index":8507},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-97M3221V6B","exact_mass":552.199,"inchikey":"POTREZAYKLAUSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.188,"smiles":"CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016220436","spectrum_index":8508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"192703-06-3","exact_mass":475.239,"inchikey":"SUGVYNSRNKFXQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.247,"smiles":"Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2cc(C)c(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016220437","spectrum_index":8509},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"192703-06-3","exact_mass":475.239,"inchikey":"SUGVYNSRNKFXQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.229,"smiles":"Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2cc(C)c(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016220438","spectrum_index":8510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-029","exact_mass":433.16,"inchikey":"CRFQJHNXTNBRQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.168,"smiles":"COC(=O)CC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1","spectrum_id":"CCMSLIB00016220439","spectrum_index":8511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MKM43J1EZW","exact_mass":509.086,"inchikey":"KGBKEIVIDHHUFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.094,"smiles":"O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2","spectrum_id":"CCMSLIB00016220440","spectrum_index":8512},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL289432","exact_mass":339.215,"inchikey":"QOZKFVLJGZGBOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.205,"smiles":"O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1","spectrum_id":"CCMSLIB00016220442","spectrum_index":8513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL289432","exact_mass":339.215,"inchikey":"QOZKFVLJGZGBOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.223,"smiles":"O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1","spectrum_id":"CCMSLIB00016220443","spectrum_index":8514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMAPT","exact_mass":293.2,"inchikey":"UJNSFDHVIBGEJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.208,"smiles":"CC1=CCCC2(C)OC2C2OC(=O)C(CN(C)C)C2CC1","spectrum_id":"CCMSLIB00016220444","spectrum_index":8515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tosufloxacin","exact_mass":404.11,"inchikey":"WUWFMDMBOJLQIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.118,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1","spectrum_id":"CCMSLIB00016220445","spectrum_index":8516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-13011","exact_mass":370.199,"inchikey":"YKJJCYZZWWSBEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.207,"smiles":"O=C1CCCN1CCCCN1CCN(c2nccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016220446","spectrum_index":8517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DL-017","exact_mass":421.194,"inchikey":"DVYBIZHLZSDANU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.202,"smiles":"COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1","spectrum_id":"CCMSLIB00016220447","spectrum_index":8518},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cenobamate","exact_mass":267.053,"inchikey":"GFHAXPJGXSQLPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.043,"smiles":"NC(=O)OC(Cn1ncnn1)c1ccccc1Cl","spectrum_id":"CCMSLIB00016220448","spectrum_index":8519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Nonyldeoxynojirimycin","exact_mass":289.226,"inchikey":"FTSCEGKYKXESFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.234,"smiles":"CCCCCCCCCN1CC(O)C(O)C(O)C1CO","spectrum_id":"CCMSLIB00016220449","spectrum_index":8520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nisoxetine","exact_mass":271.158,"inchikey":"ITJNARMNRKSWTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.165,"smiles":"CNCCC(Oc1ccccc1OC)c1ccccc1","spectrum_id":"CCMSLIB00016220450","spectrum_index":8521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL158583","exact_mass":446.305,"inchikey":"GLTHSRFPHHLMIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.313,"smiles":"CCCCC1CCc2c3c(cc(O)c2)c(CCN2CCN(c4nccc(C)c4)CC2)c(C)n31","spectrum_id":"CCMSLIB00016220451","spectrum_index":8522},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQ-123","exact_mass":610.313,"inchikey":"VYCMAAOURFJIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.303,"smiles":"CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O","spectrum_id":"CCMSLIB00016220452","spectrum_index":8523},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQ-123","exact_mass":610.313,"inchikey":"VYCMAAOURFJIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":649.277,"smiles":"CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O","spectrum_id":"CCMSLIB00016220453","spectrum_index":8524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQ-123","exact_mass":610.313,"inchikey":"VYCMAAOURFJIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.321,"smiles":"CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O","spectrum_id":"CCMSLIB00016220454","spectrum_index":8525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methyltrienolone","exact_mass":284.178,"inchikey":"CCCIJQPRIXGQOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.186,"smiles":"CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C","spectrum_id":"CCMSLIB00016220455","spectrum_index":8526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-102","exact_mass":348.192,"inchikey":"TYOYXJNGINZFET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.199,"smiles":"CC(C)(C)c1cc2c(cc1)C(NC(=O)Nc1c3cn[nH]c3ccc1)CC2","spectrum_id":"CCMSLIB00016220456","spectrum_index":8527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nimodipine","exact_mass":418.174,"inchikey":"UIAGMCDKSXEBJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.181,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220457","spectrum_index":8528},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nimodipine","exact_mass":418.174,"inchikey":"UIAGMCDKSXEBJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.163,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220458","spectrum_index":8529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY 178002","exact_mass":319.161,"inchikey":"BUDGLLLMROWLOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.169,"smiles":"CC(C)(C)c1cc(C=C2SCNC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016220459","spectrum_index":8530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-029","exact_mass":433.16,"inchikey":"CRFQJHNXTNBRQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.168,"smiles":"COC(=O)CC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1","spectrum_id":"CCMSLIB00016220460","spectrum_index":8531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL289432","exact_mass":339.216,"inchikey":"QOZKFVLJGZGBOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.223,"smiles":"O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1","spectrum_id":"CCMSLIB00016220461","spectrum_index":8532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMAPT","exact_mass":293.199,"inchikey":"UJNSFDHVIBGEJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.207,"smiles":"CC1=CCCC2(C)OC2C2OC(=O)C(CN(C)C)C2CC1","spectrum_id":"CCMSLIB00016220462","spectrum_index":8533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-13011","exact_mass":370.199,"inchikey":"YKJJCYZZWWSBEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.206,"smiles":"O=C1CCCN1CCCCN1CCN(c2nccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016220463","spectrum_index":8534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DL-017","exact_mass":421.193,"inchikey":"DVYBIZHLZSDANU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.201,"smiles":"COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1","spectrum_id":"CCMSLIB00016220464","spectrum_index":8535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL158583","exact_mass":446.305,"inchikey":"GLTHSRFPHHLMIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.313,"smiles":"CCCCC1CCc2c3c(cc(O)c2)c(CCN2CCN(c4nccc(C)c4)CC2)c(C)n31","spectrum_id":"CCMSLIB00016220465","spectrum_index":8536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY 178002","exact_mass":319.161,"inchikey":"BUDGLLLMROWLOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.168,"smiles":"CC(C)(C)c1cc(C=C2SCNC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016220466","spectrum_index":8537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MKM43J1EZW","exact_mass":509.086,"inchikey":"KGBKEIVIDHHUFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.094,"smiles":"O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2","spectrum_id":"CCMSLIB00016220467","spectrum_index":8538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tosufloxacin","exact_mass":404.109,"inchikey":"WUWFMDMBOJLQIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.117,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1","spectrum_id":"CCMSLIB00016220468","spectrum_index":8539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nisoxetine","exact_mass":271.157,"inchikey":"ITJNARMNRKSWTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.165,"smiles":"CNCCC(Oc1ccccc1OC)c1ccccc1","spectrum_id":"CCMSLIB00016220469","spectrum_index":8540},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQ-123","exact_mass":610.31,"inchikey":"VYCMAAOURFJIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.3,"smiles":"CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O","spectrum_id":"CCMSLIB00016220470","spectrum_index":8541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQ-123","exact_mass":610.31,"inchikey":"VYCMAAOURFJIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.318,"smiles":"CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O","spectrum_id":"CCMSLIB00016220471","spectrum_index":8542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methyltrienolone","exact_mass":284.177,"inchikey":"CCCIJQPRIXGQOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.185,"smiles":"CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C","spectrum_id":"CCMSLIB00016220472","spectrum_index":8543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nimodipine","exact_mass":418.173,"inchikey":"UIAGMCDKSXEBJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.181,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220474","spectrum_index":8544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1080","exact_mass":334.14,"inchikey":"BLTVBQXJFVRPFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.147,"smiles":"N#Cc1cc2c(cc1)[nH]c(O)c2-c1ncc(CN2CCOCC2)cc1","spectrum_id":"CCMSLIB00016220475","spectrum_index":8545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-029","exact_mass":433.16,"inchikey":"CRFQJHNXTNBRQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.167,"smiles":"COC(=O)CC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1","spectrum_id":"CCMSLIB00016220476","spectrum_index":8546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL289432","exact_mass":339.216,"inchikey":"QOZKFVLJGZGBOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.224,"smiles":"O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1","spectrum_id":"CCMSLIB00016220477","spectrum_index":8547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMAPT","exact_mass":293.199,"inchikey":"UJNSFDHVIBGEJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.207,"smiles":"CC1=CCCC2(C)OC2C2OC(=O)C(CN(C)C)C2CC1","spectrum_id":"CCMSLIB00016220478","spectrum_index":8548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-13011","exact_mass":370.198,"inchikey":"YKJJCYZZWWSBEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.206,"smiles":"O=C1CCCN1CCCCN1CCN(c2nccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016220479","spectrum_index":8549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DL-017","exact_mass":421.193,"inchikey":"DVYBIZHLZSDANU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.201,"smiles":"COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1","spectrum_id":"CCMSLIB00016220480","spectrum_index":8550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL158583","exact_mass":446.304,"inchikey":"GLTHSRFPHHLMIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.312,"smiles":"CCCCC1CCc2c3c(cc(O)c2)c(CCN2CCN(c4nccc(C)c4)CC2)c(C)n31","spectrum_id":"CCMSLIB00016220481","spectrum_index":8551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY 178002","exact_mass":319.161,"inchikey":"BUDGLLLMROWLOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.169,"smiles":"CC(C)(C)c1cc(C=C2SCNC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016220482","spectrum_index":8552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MKM43J1EZW","exact_mass":509.086,"inchikey":"KGBKEIVIDHHUFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.094,"smiles":"O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2","spectrum_id":"CCMSLIB00016220483","spectrum_index":8553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tosufloxacin","exact_mass":404.11,"inchikey":"WUWFMDMBOJLQIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.118,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1","spectrum_id":"CCMSLIB00016220484","spectrum_index":8554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQ-123","exact_mass":610.312,"inchikey":"VYCMAAOURFJIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.32,"smiles":"CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O","spectrum_id":"CCMSLIB00016220485","spectrum_index":8555},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BQ-123","exact_mass":610.312,"inchikey":"VYCMAAOURFJIHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.302,"smiles":"CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O","spectrum_id":"CCMSLIB00016220486","spectrum_index":8556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methyltrienolone","exact_mass":284.177,"inchikey":"CCCIJQPRIXGQOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.185,"smiles":"CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C","spectrum_id":"CCMSLIB00016220487","spectrum_index":8557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1080","exact_mass":334.139,"inchikey":"BLTVBQXJFVRPFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.147,"smiles":"N#Cc1cc2c(cc1)[nH]c(O)c2-c1ncc(CN2CCOCC2)cc1","spectrum_id":"CCMSLIB00016220488","spectrum_index":8558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Soquinolol","exact_mass":306.195,"inchikey":"GMJHUSJLZXFFQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.202,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CCN(C=O)C2","spectrum_id":"CCMSLIB00016220489","spectrum_index":8559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Promolate","exact_mass":293.163,"inchikey":"GMISKEUWHIRDNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.171,"smiles":"CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1","spectrum_id":"CCMSLIB00016220490","spectrum_index":8560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dapoxetine","exact_mass":305.178,"inchikey":"USRHYDPUVLEVMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.186,"smiles":"CN(C)C(CCOc1cccc2ccccc12)c1ccccc1","spectrum_id":"CCMSLIB00016220491","spectrum_index":8561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tritoqualine","exact_mass":500.216,"inchikey":"IRGJVQIJENCTQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.224,"smiles":"CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O","spectrum_id":"CCMSLIB00016220492","spectrum_index":8562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-6186","exact_mass":434.045,"inchikey":"FZBAOOQVQXATRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.053,"smiles":"N#Cc1cc(Oc2c3cnn(Cc4c5cccnc5n[nH]4)c3ccc2Cl)cc(Cl)c1","spectrum_id":"CCMSLIB00016220493","spectrum_index":8563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZ3451","exact_mass":570.127,"inchikey":"FJAOGFGHTPYADT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.134,"smiles":"CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2","spectrum_id":"CCMSLIB00016220494","spectrum_index":8564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meclinertant","exact_mass":586.198,"inchikey":"DYLJVOXRWLXDIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.206,"smiles":"COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1","spectrum_id":"CCMSLIB00016220495","spectrum_index":8565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENACTYZINE","exact_mass":327.183,"inchikey":"IVQOFBKHQCTVQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.191,"smiles":"CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016220496","spectrum_index":8566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-Etifoxine","exact_mass":300.103,"inchikey":"IBYCYJFUEJQSMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.111,"smiles":"CCNC1=Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1","spectrum_id":"CCMSLIB00016220497","spectrum_index":8567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AR-42","exact_mass":312.147,"inchikey":"LAMIXXKAWNLXOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.155,"smiles":"CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016220498","spectrum_index":8568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-351647","exact_mass":537.182,"inchikey":"TYWBAYRNYLDJBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.19,"smiles":"O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1","spectrum_id":"CCMSLIB00016220499","spectrum_index":8569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mioflazine","exact_mass":574.172,"inchikey":"VWXFUOAKGNJSBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.179,"smiles":"NC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220500","spectrum_index":8570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fpl 55712","exact_mass":498.189,"inchikey":"LMQBMWHHGVZWMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.197,"smiles":"CCCc1c(OCC(O)COc2c(CCC)c3c(cc2)c(=O)cc(C(=O)O)o3)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016220501","spectrum_index":8571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyranocoumarin","exact_mass":322.121,"inchikey":"ZGFASEKBKWVCGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.128,"smiles":"COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O","spectrum_id":"CCMSLIB00016220503","spectrum_index":8572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Soquinolol","exact_mass":306.195,"inchikey":"GMJHUSJLZXFFQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.203,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CCN(C=O)C2","spectrum_id":"CCMSLIB00016220505","spectrum_index":8573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Promolate","exact_mass":293.163,"inchikey":"GMISKEUWHIRDNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.171,"smiles":"CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1","spectrum_id":"CCMSLIB00016220506","spectrum_index":8574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENACTYZINE","exact_mass":327.184,"inchikey":"IVQOFBKHQCTVQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.192,"smiles":"CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016220507","spectrum_index":8575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-351647","exact_mass":537.182,"inchikey":"TYWBAYRNYLDJBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.19,"smiles":"O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1","spectrum_id":"CCMSLIB00016220508","spectrum_index":8576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tritoqualine","exact_mass":500.216,"inchikey":"IRGJVQIJENCTQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.224,"smiles":"CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O","spectrum_id":"CCMSLIB00016220509","spectrum_index":8577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-6186","exact_mass":434.045,"inchikey":"FZBAOOQVQXATRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.053,"smiles":"N#Cc1cc(Oc2c3cnn(Cc4c5cccnc5n[nH]4)c3ccc2Cl)cc(Cl)c1","spectrum_id":"CCMSLIB00016220510","spectrum_index":8578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZ3451","exact_mass":570.126,"inchikey":"FJAOGFGHTPYADT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.134,"smiles":"CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2","spectrum_id":"CCMSLIB00016220511","spectrum_index":8579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meclinertant","exact_mass":586.199,"inchikey":"DYLJVOXRWLXDIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.207,"smiles":"COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1","spectrum_id":"CCMSLIB00016220512","spectrum_index":8580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AR-42","exact_mass":312.147,"inchikey":"LAMIXXKAWNLXOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.155,"smiles":"CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016220513","spectrum_index":8581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mioflazine","exact_mass":574.171,"inchikey":"VWXFUOAKGNJSBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.179,"smiles":"NC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220514","spectrum_index":8582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fpl 55712","exact_mass":498.189,"inchikey":"LMQBMWHHGVZWMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.197,"smiles":"CCCc1c(OCC(O)COc2c(CCC)c3c(cc2)c(=O)cc(C(=O)O)o3)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016220515","spectrum_index":8583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyranocoumarin","exact_mass":322.121,"inchikey":"ZGFASEKBKWVCGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.129,"smiles":"COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O","spectrum_id":"CCMSLIB00016220517","spectrum_index":8584},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyranocoumarin","exact_mass":322.121,"inchikey":"ZGFASEKBKWVCGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.111,"smiles":"COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O","spectrum_id":"CCMSLIB00016220518","spectrum_index":8585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Soquinolol","exact_mass":306.195,"inchikey":"GMJHUSJLZXFFQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.202,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CCN(C=O)C2","spectrum_id":"CCMSLIB00016220519","spectrum_index":8586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Promolate","exact_mass":293.163,"inchikey":"GMISKEUWHIRDNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.171,"smiles":"CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1","spectrum_id":"CCMSLIB00016220520","spectrum_index":8587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tritoqualine","exact_mass":500.217,"inchikey":"IRGJVQIJENCTQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.224,"smiles":"CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O","spectrum_id":"CCMSLIB00016220521","spectrum_index":8588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-6186","exact_mass":434.045,"inchikey":"FZBAOOQVQXATRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.053,"smiles":"N#Cc1cc(Oc2c3cnn(Cc4c5cccnc5n[nH]4)c3ccc2Cl)cc(Cl)c1","spectrum_id":"CCMSLIB00016220522","spectrum_index":8589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZ3451","exact_mass":570.127,"inchikey":"FJAOGFGHTPYADT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.135,"smiles":"CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2","spectrum_id":"CCMSLIB00016220523","spectrum_index":8590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Meclinertant","exact_mass":586.196,"inchikey":"DYLJVOXRWLXDIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.204,"smiles":"COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1","spectrum_id":"CCMSLIB00016220524","spectrum_index":8591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BENACTYZINE","exact_mass":327.184,"inchikey":"IVQOFBKHQCTVQV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.191,"smiles":"CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016220525","spectrum_index":8592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AR-42","exact_mass":312.147,"inchikey":"LAMIXXKAWNLXOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.155,"smiles":"CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016220527","spectrum_index":8593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RWJ-351647","exact_mass":537.182,"inchikey":"TYWBAYRNYLDJBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.19,"smiles":"O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1","spectrum_id":"CCMSLIB00016220528","spectrum_index":8594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mioflazine","exact_mass":574.171,"inchikey":"VWXFUOAKGNJSBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.179,"smiles":"NC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220529","spectrum_index":8595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fpl 55712","exact_mass":498.189,"inchikey":"LMQBMWHHGVZWMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.197,"smiles":"CCCc1c(OCC(O)COc2c(CCC)c3c(cc2)c(=O)cc(C(=O)O)o3)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016220531","spectrum_index":8596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyranocoumarin","exact_mass":322.12,"inchikey":"ZGFASEKBKWVCGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.128,"smiles":"COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O","spectrum_id":"CCMSLIB00016220532","spectrum_index":8597},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyranocoumarin","exact_mass":322.12,"inchikey":"ZGFASEKBKWVCGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.11,"smiles":"COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O","spectrum_id":"CCMSLIB00016220533","spectrum_index":8598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-Methoxy-N,N-diisopropyltryptamine","exact_mass":274.205,"inchikey":"DNBPMBJFRRVTSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.213,"smiles":"COc1cc2c(cc1)[nH]cc2CCN(C(C)C)C(C)C","spectrum_id":"CCMSLIB00016220534","spectrum_index":8599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorambucil","exact_mass":303.079,"inchikey":"JCKYGMPEJWAADB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.087,"smiles":"O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1","spectrum_id":"CCMSLIB00016220535","spectrum_index":8600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naloxon","exact_mass":327.148,"inchikey":"UZHSEJADLWPNLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.155,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5","spectrum_id":"CCMSLIB00016220536","spectrum_index":8601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SR121566A","exact_mass":431.163,"inchikey":"LYIQNVKSTSEEEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.171,"smiles":"N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1","spectrum_id":"CCMSLIB00016220537","spectrum_index":8602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Posatirelin","exact_mass":352.212,"inchikey":"DPNGIIPSQYKWQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.219,"smiles":"CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016220538","spectrum_index":8603},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Posatirelin","exact_mass":352.212,"inchikey":"DPNGIIPSQYKWQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.201,"smiles":"CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016220539","spectrum_index":8604},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHTHALYLSULFACETAMIDE","exact_mass":362.057,"inchikey":"SNWQKAWITMVCQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.047,"smiles":"CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016220541","spectrum_index":8605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etomidoline","exact_mass":379.226,"inchikey":"ITIONVBQFUNVJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.234,"smiles":"CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1","spectrum_id":"CCMSLIB00016220542","spectrum_index":8606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALDOSTERONE","exact_mass":360.194,"inchikey":"PQSUYGKTWSAVDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.201,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12","spectrum_id":"CCMSLIB00016220543","spectrum_index":8607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adosopine","exact_mass":294.1,"inchikey":"KLSKLNWJEDXFSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.108,"smiles":"CC(=O)Nc1c2c(=O)c3ccccc3n(C)c(=O)c2ccc1","spectrum_id":"CCMSLIB00016220544","spectrum_index":8608},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141887-34-5","exact_mass":414.181,"inchikey":"DLMNZGAILMQDHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.171,"smiles":"CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1","spectrum_id":"CCMSLIB00016220545","spectrum_index":8609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141887-34-5","exact_mass":414.181,"inchikey":"DLMNZGAILMQDHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.189,"smiles":"CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1","spectrum_id":"CCMSLIB00016220546","spectrum_index":8610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"testolactone","exact_mass":300.173,"inchikey":"BPEWUONYVDABNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.181,"smiles":"CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2","spectrum_id":"CCMSLIB00016220547","spectrum_index":8611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-823778 free base","exact_mass":327.114,"inchikey":"PTIFVLOBVCIMKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.122,"smiles":"CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12","spectrum_id":"CCMSLIB00016220548","spectrum_index":8612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Erbulozole","exact_mass":469.168,"inchikey":"KLEPCGBEXOCIGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.176,"smiles":"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1","spectrum_id":"CCMSLIB00016220550","spectrum_index":8613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9316234","exact_mass":473.203,"inchikey":"XPYPRYWHRKICON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.211,"smiles":"O=C(O)c1cc2c(cc1)OCc1ccccc1C2SCCN1CCC(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016220551","spectrum_index":8614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxy-1,5-bis(4-methoxyphenyl)-1h-1,2,4-triazole","exact_mass":311.127,"inchikey":"OBAICMYWONZOSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.135,"smiles":"COc1ccc(-c2nc(OC)nn2-c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016220552","spectrum_index":8615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methylprednisolone acetate","exact_mass":416.22,"inchikey":"PLBHSZGDDKCEHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.228,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016220553","spectrum_index":8616},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carboprostacyclin","exact_mass":350.246,"inchikey":"XZFRIPGNUQRGPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.236,"smiles":"CCCCCC(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21","spectrum_id":"CCMSLIB00016220554","spectrum_index":8617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS030502794","exact_mass":398.21,"inchikey":"AAPZMQVULRVUEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.218,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C","spectrum_id":"CCMSLIB00016220555","spectrum_index":8618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carboprostacyclin","exact_mass":350.243,"inchikey":"XZFRIPGNUQRGPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.251,"smiles":"CCCCCC(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21","spectrum_id":"CCMSLIB00016220556","spectrum_index":8619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-33628","exact_mass":442.25,"inchikey":"YNWTZVKFWBTFFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.258,"smiles":"C=C1CCOC12CCC1C3CCC4=CC(=O)CCC4=C3C(c3ccc(C(C)=O)cc3)CC12C","spectrum_id":"CCMSLIB00016220557","spectrum_index":8620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"practolol","exact_mass":266.163,"inchikey":"DURULFYMVIFBIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.171,"smiles":"CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016220558","spectrum_index":8621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SR121566A","exact_mass":431.162,"inchikey":"LYIQNVKSTSEEEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.17,"smiles":"N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1","spectrum_id":"CCMSLIB00016220559","spectrum_index":8622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-Methoxy-N,N-diisopropyltryptamine","exact_mass":274.204,"inchikey":"DNBPMBJFRRVTSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.212,"smiles":"COc1cc2c(cc1)[nH]cc2CCN(C(C)C)C(C)C","spectrum_id":"CCMSLIB00016220560","spectrum_index":8623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etomidoline","exact_mass":379.226,"inchikey":"ITIONVBQFUNVJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.234,"smiles":"CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1","spectrum_id":"CCMSLIB00016220561","spectrum_index":8624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxy-1,5-bis(4-methoxyphenyl)-1h-1,2,4-triazole","exact_mass":311.127,"inchikey":"OBAICMYWONZOSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.135,"smiles":"COc1ccc(-c2nc(OC)nn2-c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016220562","spectrum_index":8625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorambucil","exact_mass":303.079,"inchikey":"JCKYGMPEJWAADB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.087,"smiles":"O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1","spectrum_id":"CCMSLIB00016220563","spectrum_index":8626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naloxon","exact_mass":327.147,"inchikey":"UZHSEJADLWPNLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.154,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5","spectrum_id":"CCMSLIB00016220564","spectrum_index":8627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Posatirelin","exact_mass":352.211,"inchikey":"DPNGIIPSQYKWQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.219,"smiles":"CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016220566","spectrum_index":8628},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Posatirelin","exact_mass":352.211,"inchikey":"DPNGIIPSQYKWQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.201,"smiles":"CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016220567","spectrum_index":8629},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHTHALYLSULFACETAMIDE","exact_mass":362.057,"inchikey":"SNWQKAWITMVCQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.047,"smiles":"CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016220568","spectrum_index":8630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALDOSTERONE","exact_mass":360.193,"inchikey":"PQSUYGKTWSAVDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.201,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12","spectrum_id":"CCMSLIB00016220569","spectrum_index":8631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adosopine","exact_mass":294.1,"inchikey":"KLSKLNWJEDXFSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.108,"smiles":"CC(=O)Nc1c2c(=O)c3ccccc3n(C)c(=O)c2ccc1","spectrum_id":"CCMSLIB00016220570","spectrum_index":8632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141887-34-5","exact_mass":414.18,"inchikey":"DLMNZGAILMQDHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.187,"smiles":"CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1","spectrum_id":"CCMSLIB00016220571","spectrum_index":8633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"testolactone","exact_mass":300.172,"inchikey":"BPEWUONYVDABNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.18,"smiles":"CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2","spectrum_id":"CCMSLIB00016220573","spectrum_index":8634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-823778 free base","exact_mass":327.114,"inchikey":"PTIFVLOBVCIMKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.122,"smiles":"CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12","spectrum_id":"CCMSLIB00016220574","spectrum_index":8635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Erbulozole","exact_mass":469.168,"inchikey":"KLEPCGBEXOCIGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.176,"smiles":"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1","spectrum_id":"CCMSLIB00016220575","spectrum_index":8636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methylprednisolone acetate","exact_mass":416.219,"inchikey":"PLBHSZGDDKCEHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.227,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016220576","spectrum_index":8637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9316234","exact_mass":473.203,"inchikey":"XPYPRYWHRKICON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.21,"smiles":"O=C(O)c1cc2c(cc1)OCc1ccccc1C2SCCN1CCC(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016220577","spectrum_index":8638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS030502794","exact_mass":398.21,"inchikey":"AAPZMQVULRVUEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.218,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C","spectrum_id":"CCMSLIB00016220578","spectrum_index":8639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-33628","exact_mass":442.251,"inchikey":"YNWTZVKFWBTFFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.259,"smiles":"C=C1CCOC12CCC1C3CCC4=CC(=O)CCC4=C3C(c3ccc(C(C)=O)cc3)CC12C","spectrum_id":"CCMSLIB00016220579","spectrum_index":8640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SR121566A","exact_mass":431.163,"inchikey":"LYIQNVKSTSEEEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.171,"smiles":"N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1","spectrum_id":"CCMSLIB00016220580","spectrum_index":8641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-Methoxy-N,N-diisopropyltryptamine","exact_mass":274.205,"inchikey":"DNBPMBJFRRVTSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.213,"smiles":"COc1cc2c(cc1)[nH]cc2CCN(C(C)C)C(C)C","spectrum_id":"CCMSLIB00016220581","spectrum_index":8642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etomidoline","exact_mass":379.226,"inchikey":"ITIONVBQFUNVJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.234,"smiles":"CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1","spectrum_id":"CCMSLIB00016220582","spectrum_index":8643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorambucil","exact_mass":303.079,"inchikey":"JCKYGMPEJWAADB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.087,"smiles":"O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1","spectrum_id":"CCMSLIB00016220583","spectrum_index":8644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORG-33628","exact_mass":442.251,"inchikey":"YNWTZVKFWBTFFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.259,"smiles":"C=C1CCOC12CCC1C3CCC4=CC(=O)CCC4=C3C(c3ccc(C(C)=O)cc3)CC12C","spectrum_id":"CCMSLIB00016220584","spectrum_index":8645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naloxon","exact_mass":327.147,"inchikey":"UZHSEJADLWPNLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.155,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5","spectrum_id":"CCMSLIB00016220586","spectrum_index":8646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Posatirelin","exact_mass":352.211,"inchikey":"DPNGIIPSQYKWQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.219,"smiles":"CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016220588","spectrum_index":8647},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHTHALYLSULFACETAMIDE","exact_mass":362.057,"inchikey":"SNWQKAWITMVCQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.047,"smiles":"CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016220589","spectrum_index":8648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALDOSTERONE","exact_mass":360.193,"inchikey":"PQSUYGKTWSAVDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.201,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12","spectrum_id":"CCMSLIB00016220590","spectrum_index":8649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adosopine","exact_mass":294.1,"inchikey":"KLSKLNWJEDXFSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.108,"smiles":"CC(=O)Nc1c2c(=O)c3ccccc3n(C)c(=O)c2ccc1","spectrum_id":"CCMSLIB00016220591","spectrum_index":8650},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141887-34-5","exact_mass":414.18,"inchikey":"DLMNZGAILMQDHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.17,"smiles":"CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1","spectrum_id":"CCMSLIB00016220593","spectrum_index":8651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141887-34-5","exact_mass":414.18,"inchikey":"DLMNZGAILMQDHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.188,"smiles":"CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1","spectrum_id":"CCMSLIB00016220594","spectrum_index":8652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"testolactone","exact_mass":300.173,"inchikey":"BPEWUONYVDABNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.181,"smiles":"CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2","spectrum_id":"CCMSLIB00016220595","spectrum_index":8653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-823778 free base","exact_mass":327.114,"inchikey":"PTIFVLOBVCIMKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.122,"smiles":"CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12","spectrum_id":"CCMSLIB00016220596","spectrum_index":8654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Erbulozole","exact_mass":469.168,"inchikey":"KLEPCGBEXOCIGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.176,"smiles":"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1","spectrum_id":"CCMSLIB00016220597","spectrum_index":8655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxy-1,5-bis(4-methoxyphenyl)-1h-1,2,4-triazole","exact_mass":311.128,"inchikey":"OBAICMYWONZOSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.135,"smiles":"COc1ccc(-c2nc(OC)nn2-c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016220598","spectrum_index":8656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methylprednisolone acetate","exact_mass":416.22,"inchikey":"PLBHSZGDDKCEHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.228,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016220599","spectrum_index":8657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9316234","exact_mass":473.203,"inchikey":"XPYPRYWHRKICON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.211,"smiles":"O=C(O)c1cc2c(cc1)OCc1ccccc1C2SCCN1CCC(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016220600","spectrum_index":8658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS030502794","exact_mass":398.21,"inchikey":"AAPZMQVULRVUEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.218,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C","spectrum_id":"CCMSLIB00016220601","spectrum_index":8659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethocaine","exact_mass":278.2,"inchikey":"OWQIUQKMMPDHQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.208,"smiles":"CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016220603","spectrum_index":8660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-751","exact_mass":371.094,"inchikey":"URCVCIZFVQDVPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.102,"smiles":"COc1ccc(S(=O)(=O)Nc2c(Nc3ccc(O)cc3)nccc2)cc1","spectrum_id":"CCMSLIB00016220604","spectrum_index":8661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid","exact_mass":361.175,"inchikey":"BXTGCIBGRDGLNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.183,"smiles":"N=C(N)c1ccc(N2CC(CN3CCN(CC(=O)O)CC3)OC2=O)cc1","spectrum_id":"CCMSLIB00016220605","spectrum_index":8662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIOTIDINE","exact_mass":312.094,"inchikey":"YDDXVAXDYKBWDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.101,"smiles":"CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1","spectrum_id":"CCMSLIB00016220607","spectrum_index":8663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-2486","exact_mass":355.19,"inchikey":"RVVTUJLHUHZYOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.198,"smiles":"CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016220608","spectrum_index":8664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tivirapine","exact_mass":321.107,"inchikey":"ZNFFMCYSMBXZQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.115,"smiles":"CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3","spectrum_id":"CCMSLIB00016220609","spectrum_index":8665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NARCEINE","exact_mass":445.174,"inchikey":"DEXMFYZAHXMZNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.182,"smiles":"COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1","spectrum_id":"CCMSLIB00016220610","spectrum_index":8666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-37370","exact_mass":352.134,"inchikey":"FLTBEMVEAFMWDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.142,"smiles":"CC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016220611","spectrum_index":8667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-453","exact_mass":375.195,"inchikey":"OPLOPFHUHFGKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.203,"smiles":"O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO","spectrum_id":"CCMSLIB00016220613","spectrum_index":8668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"752239-85-3","exact_mass":445.131,"inchikey":"RIIDAVMUCMIWKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.138,"smiles":"CC(CO)Oc1cc(C(=O)Nc2nn(C)cc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1","spectrum_id":"CCMSLIB00016220614","spectrum_index":8669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flutrimazole","exact_mass":346.128,"inchikey":"QHMWCHQXCUNUAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.136,"smiles":"Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1","spectrum_id":"CCMSLIB00016220616","spectrum_index":8670},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-211803","exact_mass":565.216,"inchikey":"VMJKUCKTXMESQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.206,"smiles":"Cc1c(N)c(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cc(Cl)ccc5)cc4)CC3)CC2)ccc1","spectrum_id":"CCMSLIB00016220617","spectrum_index":8671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-211803","exact_mass":565.216,"inchikey":"VMJKUCKTXMESQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.224,"smiles":"Cc1c(N)c(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cc(Cl)ccc5)cc4)CC3)CC2)ccc1","spectrum_id":"CCMSLIB00016220618","spectrum_index":8672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016220619","spectrum_index":8673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL84619","exact_mass":444.205,"inchikey":"ADGHWUIFRLQCKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.213,"smiles":"CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2cc(OCc2nc3ccccc3cc2)c1","spectrum_id":"CCMSLIB00016220620","spectrum_index":8674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"progesterone","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.233,"smiles":"CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016220621","spectrum_index":8675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid","exact_mass":361.175,"inchikey":"BXTGCIBGRDGLNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.183,"smiles":"N=C(N)c1ccc(N2CC(CN3CCN(CC(=O)O)CC3)OC2=O)cc1","spectrum_id":"CCMSLIB00016220622","spectrum_index":8676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIOTIDINE","exact_mass":312.094,"inchikey":"YDDXVAXDYKBWDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.102,"smiles":"CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1","spectrum_id":"CCMSLIB00016220623","spectrum_index":8677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethocaine","exact_mass":278.2,"inchikey":"OWQIUQKMMPDHQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.208,"smiles":"CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016220624","spectrum_index":8678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-2486","exact_mass":355.19,"inchikey":"RVVTUJLHUHZYOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.198,"smiles":"CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016220625","spectrum_index":8679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-751","exact_mass":371.094,"inchikey":"URCVCIZFVQDVPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.102,"smiles":"COc1ccc(S(=O)(=O)Nc2c(Nc3ccc(O)cc3)nccc2)cc1","spectrum_id":"CCMSLIB00016220626","spectrum_index":8680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flutrimazole","exact_mass":346.129,"inchikey":"QHMWCHQXCUNUAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.137,"smiles":"Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1","spectrum_id":"CCMSLIB00016220627","spectrum_index":8681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Propanol, 1-(1,2-benzisothiazol-4-yloxy)-3-[(1-methylethyl)amino]-","exact_mass":266.109,"inchikey":"JCMBRWFSEQUKDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.117,"smiles":"CC(C)NCC(O)COc1c2cnsc2ccc1","spectrum_id":"CCMSLIB00016220628","spectrum_index":8682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tivirapine","exact_mass":321.107,"inchikey":"ZNFFMCYSMBXZQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.114,"smiles":"CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3","spectrum_id":"CCMSLIB00016220629","spectrum_index":8683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NARCEINE","exact_mass":445.174,"inchikey":"DEXMFYZAHXMZNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.182,"smiles":"COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1","spectrum_id":"CCMSLIB00016220630","spectrum_index":8684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-37370","exact_mass":352.134,"inchikey":"FLTBEMVEAFMWDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.142,"smiles":"CC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016220631","spectrum_index":8685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-453","exact_mass":375.195,"inchikey":"OPLOPFHUHFGKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.203,"smiles":"O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO","spectrum_id":"CCMSLIB00016220632","spectrum_index":8686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"752239-85-3","exact_mass":445.131,"inchikey":"RIIDAVMUCMIWKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.139,"smiles":"CC(CO)Oc1cc(C(=O)Nc2nn(C)cc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1","spectrum_id":"CCMSLIB00016220634","spectrum_index":8687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-211803","exact_mass":565.217,"inchikey":"VMJKUCKTXMESQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.225,"smiles":"Cc1c(N)c(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cc(Cl)ccc5)cc4)CC3)CC2)ccc1","spectrum_id":"CCMSLIB00016220636","spectrum_index":8688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016220637","spectrum_index":8689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL84619","exact_mass":444.205,"inchikey":"ADGHWUIFRLQCKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.213,"smiles":"CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2cc(OCc2nc3ccccc3cc2)c1","spectrum_id":"CCMSLIB00016220638","spectrum_index":8690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"progesterone","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.233,"smiles":"CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016220639","spectrum_index":8691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid","exact_mass":361.175,"inchikey":"BXTGCIBGRDGLNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.183,"smiles":"N=C(N)c1ccc(N2CC(CN3CCN(CC(=O)O)CC3)OC2=O)cc1","spectrum_id":"CCMSLIB00016220640","spectrum_index":8692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIOTIDINE","exact_mass":312.094,"inchikey":"YDDXVAXDYKBWDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.102,"smiles":"CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1","spectrum_id":"CCMSLIB00016220641","spectrum_index":8693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethocaine","exact_mass":278.2,"inchikey":"OWQIUQKMMPDHQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.208,"smiles":"CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016220642","spectrum_index":8694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-2486","exact_mass":355.189,"inchikey":"RVVTUJLHUHZYOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.197,"smiles":"CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O","spectrum_id":"CCMSLIB00016220643","spectrum_index":8695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-751","exact_mass":371.094,"inchikey":"URCVCIZFVQDVPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.102,"smiles":"COc1ccc(S(=O)(=O)Nc2c(Nc3ccc(O)cc3)nccc2)cc1","spectrum_id":"CCMSLIB00016220644","spectrum_index":8696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flutrimazole","exact_mass":346.128,"inchikey":"QHMWCHQXCUNUAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.135,"smiles":"Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1","spectrum_id":"CCMSLIB00016220645","spectrum_index":8697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tivirapine","exact_mass":321.107,"inchikey":"ZNFFMCYSMBXZQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.114,"smiles":"CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3","spectrum_id":"CCMSLIB00016220646","spectrum_index":8698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NARCEINE","exact_mass":445.174,"inchikey":"DEXMFYZAHXMZNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.182,"smiles":"COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1","spectrum_id":"CCMSLIB00016220647","spectrum_index":8699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-37370","exact_mass":352.135,"inchikey":"FLTBEMVEAFMWDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.142,"smiles":"CC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016220648","spectrum_index":8700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-453","exact_mass":375.195,"inchikey":"OPLOPFHUHFGKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.203,"smiles":"O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO","spectrum_id":"CCMSLIB00016220650","spectrum_index":8701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"752239-85-3","exact_mass":445.131,"inchikey":"RIIDAVMUCMIWKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.139,"smiles":"CC(CO)Oc1cc(C(=O)Nc2nn(C)cc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1","spectrum_id":"CCMSLIB00016220652","spectrum_index":8702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-6888","exact_mass":411.207,"inchikey":"AWZMTWHHQXOWQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.214,"smiles":"CCc1cc(OCc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2CCCCc2n1","spectrum_id":"CCMSLIB00016220653","spectrum_index":8703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-211803","exact_mass":565.217,"inchikey":"VMJKUCKTXMESQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.224,"smiles":"Cc1c(N)c(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cc(Cl)ccc5)cc4)CC3)CC2)ccc1","spectrum_id":"CCMSLIB00016220654","spectrum_index":8704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016220655","spectrum_index":8705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL84619","exact_mass":444.205,"inchikey":"ADGHWUIFRLQCKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.213,"smiles":"CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2cc(OCc2nc3ccccc3cc2)c1","spectrum_id":"CCMSLIB00016220656","spectrum_index":8706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"progesterone","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.233,"smiles":"CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016220657","spectrum_index":8707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resminostat","exact_mass":349.11,"inchikey":"FECGNJPYVFEKOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.118,"smiles":"CN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1","spectrum_id":"CCMSLIB00016220658","spectrum_index":8708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butorphanol","exact_mass":327.22,"inchikey":"IFKLAQQSCNILHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.228,"smiles":"Oc1cc2c(cc1)CC1N(CC3CCC3)CCC23CCCCC13O","spectrum_id":"CCMSLIB00016220659","spectrum_index":8709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"riviciclib","exact_mass":401.103,"inchikey":"QLUYMIVVAYRECT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.111,"smiles":"CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C1CO","spectrum_id":"CCMSLIB00016220660","spectrum_index":8710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL130617","exact_mass":451.211,"inchikey":"LKMZVCXVGWBLDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.219,"smiles":"CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1","spectrum_id":"CCMSLIB00016220661","spectrum_index":8711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161515","exact_mass":542.303,"inchikey":"DVHCEKUCDBLNDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.311,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220662","spectrum_index":8712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylidene dicoumarol","exact_mass":350.079,"inchikey":"CPDOMNNHJSTWKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.087,"smiles":"CC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016220663","spectrum_index":8713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMITRAZ","exact_mass":293.19,"inchikey":"QXAITBQSYVNQDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.198,"smiles":"Cc1cc(C)c(N=CN(C)C=Nc2c(C)cc(C)cc2)cc1","spectrum_id":"CCMSLIB00016220664","spectrum_index":8714},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Secoisolariciresinol","exact_mass":362.172,"inchikey":"PUETUDUXMCLALY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.162,"smiles":"COc1c(O)ccc(CC(CO)C(CO)Cc2cc(OC)c(O)cc2)c1","spectrum_id":"CCMSLIB00016220665","spectrum_index":8715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Secoisolariciresinol","exact_mass":362.172,"inchikey":"PUETUDUXMCLALY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.18,"smiles":"COc1c(O)ccc(CC(CO)C(CO)Cc2cc(OC)c(O)cc2)c1","spectrum_id":"CCMSLIB00016220666","spectrum_index":8716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftiofur","exact_mass":523.028,"inchikey":"ZBHXIWJRIFEVQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.036,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016220667","spectrum_index":8717},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftiofur","exact_mass":523.028,"inchikey":"ZBHXIWJRIFEVQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.018,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016220668","spectrum_index":8718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pravadoline","exact_mass":378.194,"inchikey":"MEUQWHZOUDZXHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.202,"smiles":"COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016220669","spectrum_index":8719},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pravadoline","exact_mass":378.194,"inchikey":"MEUQWHZOUDZXHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.184,"smiles":"COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016220670","spectrum_index":8720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semotiadil","exact_mass":536.198,"inchikey":"RKXVEXUAWGRFNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.206,"smiles":"COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016220671","spectrum_index":8721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"882531-87-5","exact_mass":356.084,"inchikey":"UOVCGJXDGOGOCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.092,"smiles":"COc1c(F)cc2C(c3ccccc3Cl)=NC3=C(C)NNC3=Nc2c1","spectrum_id":"CCMSLIB00016220672","spectrum_index":8722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.113,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.121,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016220673","spectrum_index":8723},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.114,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.103,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016220674","spectrum_index":8724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omidenepag isopropyl","exact_mass":520.19,"inchikey":"VIQCWEGEHRBLAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.198,"smiles":"CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1","spectrum_id":"CCMSLIB00016220675","spectrum_index":8725},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omidenepag isopropyl","exact_mass":520.19,"inchikey":"VIQCWEGEHRBLAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.18,"smiles":"CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1","spectrum_id":"CCMSLIB00016220676","spectrum_index":8726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Derazantinib","exact_mass":468.233,"inchikey":"KPJDVVCDVBFRMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.241,"smiles":"COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1","spectrum_id":"CCMSLIB00016220677","spectrum_index":8727},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TKA-731","exact_mass":573.274,"inchikey":"TWAWPCMBTNHLQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":596.264,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C1CCCN1c1nc(=O)c2ccccc2[nH]1","spectrum_id":"CCMSLIB00016220679","spectrum_index":8728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TKA-731","exact_mass":573.274,"inchikey":"TWAWPCMBTNHLQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.282,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C1CCCN1c1nc(=O)c2ccccc2[nH]1","spectrum_id":"CCMSLIB00016220680","spectrum_index":8729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prazepam","exact_mass":324.103,"inchikey":"MWQCHHACWWAQLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.111,"smiles":"O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC1CC1","spectrum_id":"CCMSLIB00016220681","spectrum_index":8730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resminostat","exact_mass":349.11,"inchikey":"FECGNJPYVFEKOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.118,"smiles":"CN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1","spectrum_id":"CCMSLIB00016220682","spectrum_index":8731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butorphanol","exact_mass":327.22,"inchikey":"IFKLAQQSCNILHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.228,"smiles":"Oc1cc2c(cc1)CC1N(CC3CCC3)CCC23CCCCC13O","spectrum_id":"CCMSLIB00016220683","spectrum_index":8732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"riviciclib","exact_mass":401.103,"inchikey":"QLUYMIVVAYRECT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.111,"smiles":"CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C1CO","spectrum_id":"CCMSLIB00016220684","spectrum_index":8733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL130617","exact_mass":451.211,"inchikey":"LKMZVCXVGWBLDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.219,"smiles":"CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1","spectrum_id":"CCMSLIB00016220685","spectrum_index":8734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161515","exact_mass":542.302,"inchikey":"DVHCEKUCDBLNDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.31,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220686","spectrum_index":8735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"882531-87-5","exact_mass":356.084,"inchikey":"UOVCGJXDGOGOCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.092,"smiles":"COc1c(F)cc2C(c3ccccc3Cl)=NC3=C(C)NNC3=Nc2c1","spectrum_id":"CCMSLIB00016220687","spectrum_index":8736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prazepam","exact_mass":324.103,"inchikey":"MWQCHHACWWAQLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.111,"smiles":"O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC1CC1","spectrum_id":"CCMSLIB00016220688","spectrum_index":8737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftiofur","exact_mass":523.029,"inchikey":"ZBHXIWJRIFEVQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.036,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016220689","spectrum_index":8738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pravadoline","exact_mass":378.194,"inchikey":"MEUQWHZOUDZXHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.202,"smiles":"COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016220691","spectrum_index":8739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semotiadil","exact_mass":536.198,"inchikey":"RKXVEXUAWGRFNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.206,"smiles":"COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016220692","spectrum_index":8740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.114,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.122,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016220693","spectrum_index":8741},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omidenepag isopropyl","exact_mass":520.19,"inchikey":"VIQCWEGEHRBLAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.179,"smiles":"CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1","spectrum_id":"CCMSLIB00016220694","spectrum_index":8742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omidenepag isopropyl","exact_mass":520.19,"inchikey":"VIQCWEGEHRBLAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.197,"smiles":"CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1","spectrum_id":"CCMSLIB00016220695","spectrum_index":8743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Derazantinib","exact_mass":468.233,"inchikey":"KPJDVVCDVBFRMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.24,"smiles":"COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1","spectrum_id":"CCMSLIB00016220697","spectrum_index":8744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TKA-731","exact_mass":573.273,"inchikey":"TWAWPCMBTNHLQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.28,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C1CCCN1c1nc(=O)c2ccccc2[nH]1","spectrum_id":"CCMSLIB00016220698","spectrum_index":8745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Secoisolariciresinol","exact_mass":362.17,"inchikey":"PUETUDUXMCLALY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.178,"smiles":"COc1c(O)ccc(CC(CO)C(CO)Cc2cc(OC)c(O)cc2)c1","spectrum_id":"CCMSLIB00016220699","spectrum_index":8746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resminostat","exact_mass":349.11,"inchikey":"FECGNJPYVFEKOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.117,"smiles":"CN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1","spectrum_id":"CCMSLIB00016220700","spectrum_index":8747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butorphanol","exact_mass":327.22,"inchikey":"IFKLAQQSCNILHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.228,"smiles":"Oc1cc2c(cc1)CC1N(CC3CCC3)CCC23CCCCC13O","spectrum_id":"CCMSLIB00016220701","spectrum_index":8748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"riviciclib","exact_mass":401.103,"inchikey":"QLUYMIVVAYRECT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.111,"smiles":"CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C1CO","spectrum_id":"CCMSLIB00016220702","spectrum_index":8749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL130617","exact_mass":451.211,"inchikey":"LKMZVCXVGWBLDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.219,"smiles":"CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1","spectrum_id":"CCMSLIB00016220703","spectrum_index":8750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161515","exact_mass":542.302,"inchikey":"DVHCEKUCDBLNDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.31,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220704","spectrum_index":8751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"882531-87-5","exact_mass":356.084,"inchikey":"UOVCGJXDGOGOCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.092,"smiles":"COc1c(F)cc2C(c3ccccc3Cl)=NC3=C(C)NNC3=Nc2c1","spectrum_id":"CCMSLIB00016220705","spectrum_index":8752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prazepam","exact_mass":324.103,"inchikey":"MWQCHHACWWAQLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.111,"smiles":"O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC1CC1","spectrum_id":"CCMSLIB00016220706","spectrum_index":8753},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftiofur","exact_mass":523.03,"inchikey":"ZBHXIWJRIFEVQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.019,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016220707","spectrum_index":8754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftiofur","exact_mass":523.03,"inchikey":"ZBHXIWJRIFEVQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.038,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016220708","spectrum_index":8755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pravadoline","exact_mass":378.194,"inchikey":"MEUQWHZOUDZXHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.202,"smiles":"COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016220709","spectrum_index":8756},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pravadoline","exact_mass":378.194,"inchikey":"MEUQWHZOUDZXHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.184,"smiles":"COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016220710","spectrum_index":8757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Semotiadil","exact_mass":536.198,"inchikey":"RKXVEXUAWGRFNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.206,"smiles":"COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016220711","spectrum_index":8758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160978","exact_mass":375.113,"inchikey":"CSEOXRHZKAVEPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.121,"smiles":"COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12","spectrum_id":"CCMSLIB00016220712","spectrum_index":8759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omidenepag isopropyl","exact_mass":520.19,"inchikey":"VIQCWEGEHRBLAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.198,"smiles":"CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1","spectrum_id":"CCMSLIB00016220713","spectrum_index":8760},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omidenepag isopropyl","exact_mass":520.19,"inchikey":"VIQCWEGEHRBLAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.18,"smiles":"CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1","spectrum_id":"CCMSLIB00016220714","spectrum_index":8761},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Derazantinib","exact_mass":468.233,"inchikey":"KPJDVVCDVBFRMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.223,"smiles":"COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1","spectrum_id":"CCMSLIB00016220715","spectrum_index":8762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Derazantinib","exact_mass":468.233,"inchikey":"KPJDVVCDVBFRMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.241,"smiles":"COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1","spectrum_id":"CCMSLIB00016220716","spectrum_index":8763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TKA-731","exact_mass":573.274,"inchikey":"TWAWPCMBTNHLQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.282,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C1CCCN1c1nc(=O)c2ccccc2[nH]1","spectrum_id":"CCMSLIB00016220717","spectrum_index":8764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103968-87-2","exact_mass":338.974,"inchikey":"ZTFUDCAAHOVUPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.981,"smiles":"CN(C)S(=O)(=O)c1c(Cl)c(Cl)c2OC(C(=O)O)Cc2c1","spectrum_id":"CCMSLIB00016220718","spectrum_index":8765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7082850","exact_mass":369.038,"inchikey":"FFJIOGAAFGBMMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.045,"smiles":"O=C(O)c1cc2c(ccc(O)c2)n1Cc1cc(C(F)(F)F)c(Cl)cc1","spectrum_id":"CCMSLIB00016220719","spectrum_index":8766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lotifazole","exact_mass":349.945,"inchikey":"SMQXDOVGKKMUIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.953,"smiles":"O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl","spectrum_id":"CCMSLIB00016220720","spectrum_index":8767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avadomide","exact_mass":286.107,"inchikey":"RSNPAKAFCAAMBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.115,"smiles":"Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O","spectrum_id":"CCMSLIB00016220721","spectrum_index":8768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glasdegib","exact_mass":374.186,"inchikey":"SFNSLLSYNZWZQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.194,"smiles":"CN1CCC(NC(=O)Nc2ccc(C#N)cc2)CC1c1nc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016220722","spectrum_index":8769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zenidolol","exact_mass":277.204,"inchikey":"VFIDUCMKNJIJTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.212,"smiles":"Cc1c2CCCc2c(OCC(O)C(C)NC(C)C)cc1","spectrum_id":"CCMSLIB00016220723","spectrum_index":8770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ROQUINIMEX","exact_mass":308.117,"inchikey":"SGOOQMRIPALTEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.124,"smiles":"CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1","spectrum_id":"CCMSLIB00016220724","spectrum_index":8771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SD-06","exact_mass":397.131,"inchikey":"CATQHDWESBRRQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.139,"smiles":"O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1","spectrum_id":"CCMSLIB00016220725","spectrum_index":8772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ahr-5333","exact_mass":509.238,"inchikey":"QFUKWQQHSSRPQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.246,"smiles":"COc1c(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc(C(C)=O)c1","spectrum_id":"CCMSLIB00016220726","spectrum_index":8773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etodolac","exact_mass":287.152,"inchikey":"NNYBQONXHNTVIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016220727","spectrum_index":8774},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL199328","exact_mass":483.066,"inchikey":"IJTWXTIWZPKVDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.056,"smiles":"Cc1c(NC(=O)COc2c(C(=O)c3cccc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1","spectrum_id":"CCMSLIB00016220728","spectrum_index":8775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162796","exact_mass":362.166,"inchikey":"KGPNWWKMCVMHNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.174,"smiles":"CCOP(=O)(CCCCCCOc1cc(OC)c(F)cc1)OCC","spectrum_id":"CCMSLIB00016220731","spectrum_index":8776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-[2-(2,5-dimethoxyphenyl)ethyl]-4-ethyl-quinazoline","exact_mass":322.168,"inchikey":"PLSOFLNMARXGBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.176,"smiles":"CCc1c2cc(CCc3c(OC)ccc(OC)c3)ccc2ncn1","spectrum_id":"CCMSLIB00016220732","spectrum_index":8777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KRP-101","exact_mass":451.18,"inchikey":"VRHOBXXCNBZJRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.188,"smiles":"CCC(Cc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(OC)cc1)C(=O)O","spectrum_id":"CCMSLIB00016220733","spectrum_index":8778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E3330","exact_mass":378.202,"inchikey":"AALSSIXXBDPENJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.21,"smiles":"CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O","spectrum_id":"CCMSLIB00016220735","spectrum_index":8779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK4JEM5WVX","exact_mass":301.039,"inchikey":"LQNHWKHRUWSYBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.047,"smiles":"CCNCc1nc2c(c(Cl)cc(Cl)c2O)c(=O)n1C","spectrum_id":"CCMSLIB00016220736","spectrum_index":8780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zenidolol","exact_mass":277.205,"inchikey":"VFIDUCMKNJIJTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.213,"smiles":"Cc1c2CCCc2c(OCC(O)C(C)NC(C)C)cc1","spectrum_id":"CCMSLIB00016220737","spectrum_index":8781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etodolac","exact_mass":287.152,"inchikey":"NNYBQONXHNTVIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016220738","spectrum_index":8782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lotifazole","exact_mass":349.945,"inchikey":"SMQXDOVGKKMUIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.953,"smiles":"O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl","spectrum_id":"CCMSLIB00016220739","spectrum_index":8783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E3330","exact_mass":378.201,"inchikey":"AALSSIXXBDPENJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.209,"smiles":"CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O","spectrum_id":"CCMSLIB00016220740","spectrum_index":8784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avadomide","exact_mass":286.107,"inchikey":"RSNPAKAFCAAMBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.115,"smiles":"Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O","spectrum_id":"CCMSLIB00016220741","spectrum_index":8785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ROQUINIMEX","exact_mass":308.117,"inchikey":"SGOOQMRIPALTEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.124,"smiles":"CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1","spectrum_id":"CCMSLIB00016220742","spectrum_index":8786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SD-06","exact_mass":397.131,"inchikey":"CATQHDWESBRRQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.138,"smiles":"O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1","spectrum_id":"CCMSLIB00016220743","spectrum_index":8787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ahr-5333","exact_mass":509.238,"inchikey":"QFUKWQQHSSRPQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.246,"smiles":"COc1c(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc(C(C)=O)c1","spectrum_id":"CCMSLIB00016220744","spectrum_index":8788},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL199328","exact_mass":483.065,"inchikey":"IJTWXTIWZPKVDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.055,"smiles":"Cc1c(NC(=O)COc2c(C(=O)c3cccc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1","spectrum_id":"CCMSLIB00016220745","spectrum_index":8789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162796","exact_mass":362.166,"inchikey":"KGPNWWKMCVMHNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.174,"smiles":"CCOP(=O)(CCCCCCOc1cc(OC)c(F)cc1)OCC","spectrum_id":"CCMSLIB00016220747","spectrum_index":8790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KRP-101","exact_mass":451.18,"inchikey":"VRHOBXXCNBZJRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.188,"smiles":"CCC(Cc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(OC)cc1)C(=O)O","spectrum_id":"CCMSLIB00016220749","spectrum_index":8791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD2461","exact_mass":395.159,"inchikey":"HYNBNUYQTQIHJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.167,"smiles":"COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1","spectrum_id":"CCMSLIB00016220750","spectrum_index":8792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zenidolol","exact_mass":277.205,"inchikey":"VFIDUCMKNJIJTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.213,"smiles":"Cc1c2CCCc2c(OCC(O)C(C)NC(C)C)cc1","spectrum_id":"CCMSLIB00016220751","spectrum_index":8793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etodolac","exact_mass":287.152,"inchikey":"NNYBQONXHNTVIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016220752","spectrum_index":8794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lotifazole","exact_mass":349.945,"inchikey":"SMQXDOVGKKMUIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.953,"smiles":"O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl","spectrum_id":"CCMSLIB00016220753","spectrum_index":8795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avadomide","exact_mass":286.107,"inchikey":"RSNPAKAFCAAMBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.115,"smiles":"Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O","spectrum_id":"CCMSLIB00016220754","spectrum_index":8796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ROQUINIMEX","exact_mass":308.116,"inchikey":"SGOOQMRIPALTEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.124,"smiles":"CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1","spectrum_id":"CCMSLIB00016220755","spectrum_index":8797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SD-06","exact_mass":397.131,"inchikey":"CATQHDWESBRRQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.139,"smiles":"O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1","spectrum_id":"CCMSLIB00016220756","spectrum_index":8798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ahr-5333","exact_mass":509.239,"inchikey":"QFUKWQQHSSRPQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.247,"smiles":"COc1c(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc(C(C)=O)c1","spectrum_id":"CCMSLIB00016220757","spectrum_index":8799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162796","exact_mass":362.167,"inchikey":"KGPNWWKMCVMHNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.174,"smiles":"CCOP(=O)(CCCCCCOc1cc(OC)c(F)cc1)OCC","spectrum_id":"CCMSLIB00016220758","spectrum_index":8800},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162796","exact_mass":362.166,"inchikey":"KGPNWWKMCVMHNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.156,"smiles":"CCOP(=O)(CCCCCCOc1cc(OC)c(F)cc1)OCC","spectrum_id":"CCMSLIB00016220759","spectrum_index":8801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-[2-(2,5-dimethoxyphenyl)ethyl]-4-ethyl-quinazoline","exact_mass":322.169,"inchikey":"PLSOFLNMARXGBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.177,"smiles":"CCc1c2cc(CCc3c(OC)ccc(OC)c3)ccc2ncn1","spectrum_id":"CCMSLIB00016220760","spectrum_index":8802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KRP-101","exact_mass":451.18,"inchikey":"VRHOBXXCNBZJRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.188,"smiles":"CCC(Cc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(OC)cc1)C(=O)O","spectrum_id":"CCMSLIB00016220761","spectrum_index":8803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E3330","exact_mass":378.201,"inchikey":"AALSSIXXBDPENJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.209,"smiles":"CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O","spectrum_id":"CCMSLIB00016220763","spectrum_index":8804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"78441-82-4","exact_mass":329.098,"inchikey":"IZTBLLPMEZOKSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.106,"smiles":"CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1","spectrum_id":"CCMSLIB00016220764","spectrum_index":8805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moxastine","exact_mass":269.178,"inchikey":"BBIMHFSPNXQFAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.186,"smiles":"CN(C)CCOC(C)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016220765","spectrum_index":8806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6904654","exact_mass":463.263,"inchikey":"WQZUOBIIPDZRJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.271,"smiles":"Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016220766","spectrum_index":8807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"73535-50-9","exact_mass":275.175,"inchikey":"HCCZHQLKTDQYBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.183,"smiles":"CCCOc1nc(N)c2ncn(C3CCCCC3)c2n1","spectrum_id":"CCMSLIB00016220767","spectrum_index":8808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tegobuvir","exact_mass":517.114,"inchikey":"XBEQSQDCBSKCHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.122,"smiles":"Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1","spectrum_id":"CCMSLIB00016220768","spectrum_index":8809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"91040-25-4","exact_mass":588.153,"inchikey":"IGOSKUGZRLFXGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.161,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(c3cc(Cl)c(Cl)cc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220769","spectrum_index":8810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160923","exact_mass":605.093,"inchikey":"BKESGYCEDGCSAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.101,"smiles":"CS(=O)(=O)Nc1c(F)cc(CNc2c(-c3cc(Oc4c5nc(N)sc5ccc4)ncn3)ccc(C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016220770","spectrum_index":8811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL15578","exact_mass":369.101,"inchikey":"DROIRVKNZDBEFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.109,"smiles":"C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1","spectrum_id":"CCMSLIB00016220771","spectrum_index":8812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valbenazine","exact_mass":418.284,"inchikey":"GEJDGVNQKABXKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.292,"smiles":"COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(OC(=O)C(N)C(C)C)CC21","spectrum_id":"CCMSLIB00016220772","spectrum_index":8813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fabomotizole","exact_mass":307.136,"inchikey":"WWNUCVSRRUDYPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.143,"smiles":"CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2","spectrum_id":"CCMSLIB00016220773","spectrum_index":8814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"venlafaxine","exact_mass":277.204,"inchikey":"PNVNVHUZROJLTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.212,"smiles":"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1","spectrum_id":"CCMSLIB00016220774","spectrum_index":8815},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1206101-20-3","exact_mass":425.152,"inchikey":"RIJLVEAXPNLDTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.142,"smiles":"O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1","spectrum_id":"CCMSLIB00016220775","spectrum_index":8816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1206101-20-3","exact_mass":425.152,"inchikey":"RIJLVEAXPNLDTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.16,"smiles":"O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1","spectrum_id":"CCMSLIB00016220776","spectrum_index":8817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rimcazole","exact_mass":321.221,"inchikey":"GUDVQJXODNJRIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.229,"smiles":"CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1","spectrum_id":"CCMSLIB00016220777","spectrum_index":8818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarizotan","exact_mass":348.164,"inchikey":"HKFMQJUJWSFOLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.172,"smiles":"Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1","spectrum_id":"CCMSLIB00016220778","spectrum_index":8819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clocapramine","exact_mass":480.266,"inchikey":"QAZKXHSIKKNOHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.274,"smiles":"NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016220779","spectrum_index":8820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-[2,4-dichlorobenzoyl]phenylsulfonamide","exact_mass":328.968,"inchikey":"TXHQSKPOVJIXCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.976,"smiles":"O=C(NS(=O)(=O)c1ccccc1)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016220780","spectrum_index":8821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cannabidivarin","exact_mass":286.193,"inchikey":"REOZWEGFPHTFEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.201,"smiles":"C=C(C)C1CCC(C)=CC1c1c(O)cc(CCC)cc1O","spectrum_id":"CCMSLIB00016220781","spectrum_index":8822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-(4-Phenoxybutoxy)psoralen","exact_mass":350.116,"inchikey":"KINMYBBFQRSVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.123,"smiles":"O=c1ccc2c(cc3occc3c2OCCCCOc2ccccc2)o1","spectrum_id":"CCMSLIB00016220782","spectrum_index":8823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"STENBOLONE ACETATE","exact_mass":344.235,"inchikey":"FYTLCZSXKONUTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CC(=O)OC1CCC2C3CCC4CC(=O)C(C)=CC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016220783","spectrum_index":8824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"COTI-2","exact_mass":366.165,"inchikey":"UTDAKQMBNSHJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.173,"smiles":"S=C(NN=C1CCCc2c1nccc2)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016220784","spectrum_index":8825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"78441-82-4","exact_mass":329.098,"inchikey":"IZTBLLPMEZOKSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.106,"smiles":"CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1","spectrum_id":"CCMSLIB00016220785","spectrum_index":8826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valbenazine","exact_mass":418.283,"inchikey":"GEJDGVNQKABXKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.291,"smiles":"COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(OC(=O)C(N)C(C)C)CC21","spectrum_id":"CCMSLIB00016220786","spectrum_index":8827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fabomotizole","exact_mass":307.136,"inchikey":"WWNUCVSRRUDYPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.143,"smiles":"CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2","spectrum_id":"CCMSLIB00016220787","spectrum_index":8828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bifemelane","exact_mass":269.178,"inchikey":"QSQQPMHPCBLLGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.186,"smiles":"CNCCCCOc1ccccc1Cc1ccccc1","spectrum_id":"CCMSLIB00016220788","spectrum_index":8829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6904654","exact_mass":463.262,"inchikey":"WQZUOBIIPDZRJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.27,"smiles":"Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016220789","spectrum_index":8830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tegobuvir","exact_mass":517.115,"inchikey":"XBEQSQDCBSKCHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.122,"smiles":"Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1","spectrum_id":"CCMSLIB00016220790","spectrum_index":8831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160923","exact_mass":605.092,"inchikey":"BKESGYCEDGCSAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.1,"smiles":"CS(=O)(=O)Nc1c(F)cc(CNc2c(-c3cc(Oc4c5nc(N)sc5ccc4)ncn3)ccc(C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016220791","spectrum_index":8832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-(4-Phenoxybutoxy)psoralen","exact_mass":350.115,"inchikey":"KINMYBBFQRSVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.123,"smiles":"O=c1ccc2c(cc3occc3c2OCCCCOc2ccccc2)o1","spectrum_id":"CCMSLIB00016220792","spectrum_index":8833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL15578","exact_mass":369.101,"inchikey":"DROIRVKNZDBEFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.109,"smiles":"C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1","spectrum_id":"CCMSLIB00016220793","spectrum_index":8834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"venlafaxine","exact_mass":277.205,"inchikey":"PNVNVHUZROJLTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.212,"smiles":"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1","spectrum_id":"CCMSLIB00016220794","spectrum_index":8835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfaethidole","exact_mass":284.04,"inchikey":"SVYBEBLNQGDRHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.048,"smiles":"CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1","spectrum_id":"CCMSLIB00016220796","spectrum_index":8836},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1206101-20-3","exact_mass":425.152,"inchikey":"RIJLVEAXPNLDTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.142,"smiles":"O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1","spectrum_id":"CCMSLIB00016220797","spectrum_index":8837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1206101-20-3","exact_mass":425.152,"inchikey":"RIJLVEAXPNLDTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.16,"smiles":"O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1","spectrum_id":"CCMSLIB00016220798","spectrum_index":8838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rimcazole","exact_mass":321.221,"inchikey":"GUDVQJXODNJRIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.229,"smiles":"CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1","spectrum_id":"CCMSLIB00016220799","spectrum_index":8839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarizotan","exact_mass":348.164,"inchikey":"HKFMQJUJWSFOLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.172,"smiles":"Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1","spectrum_id":"CCMSLIB00016220800","spectrum_index":8840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cannabidivarin","exact_mass":286.193,"inchikey":"REOZWEGFPHTFEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.201,"smiles":"C=C(C)C1CCC(C)=CC1c1c(O)cc(CCC)cc1O","spectrum_id":"CCMSLIB00016220802","spectrum_index":8841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"STENBOLONE ACETATE","exact_mass":344.235,"inchikey":"FYTLCZSXKONUTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CC(=O)OC1CCC2C3CCC4CC(=O)C(C)=CC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016220803","spectrum_index":8842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"COTI-2","exact_mass":366.165,"inchikey":"UTDAKQMBNSHJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.173,"smiles":"S=C(NN=C1CCCc2c1nccc2)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016220804","spectrum_index":8843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"78441-82-4","exact_mass":329.098,"inchikey":"IZTBLLPMEZOKSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.106,"smiles":"CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1","spectrum_id":"CCMSLIB00016220805","spectrum_index":8844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valbenazine","exact_mass":418.283,"inchikey":"GEJDGVNQKABXKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.291,"smiles":"COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(OC(=O)C(N)C(C)C)CC21","spectrum_id":"CCMSLIB00016220806","spectrum_index":8845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fabomotizole","exact_mass":307.136,"inchikey":"WWNUCVSRRUDYPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.143,"smiles":"CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2","spectrum_id":"CCMSLIB00016220807","spectrum_index":8846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6904654","exact_mass":463.262,"inchikey":"WQZUOBIIPDZRJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.27,"smiles":"Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016220808","spectrum_index":8847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tegobuvir","exact_mass":517.114,"inchikey":"XBEQSQDCBSKCHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.122,"smiles":"Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1","spectrum_id":"CCMSLIB00016220809","spectrum_index":8848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160923","exact_mass":605.093,"inchikey":"BKESGYCEDGCSAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.101,"smiles":"CS(=O)(=O)Nc1c(F)cc(CNc2c(-c3cc(Oc4c5nc(N)sc5ccc4)ncn3)ccc(C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016220810","spectrum_index":8849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-(4-Phenoxybutoxy)psoralen","exact_mass":350.115,"inchikey":"KINMYBBFQRSVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.123,"smiles":"O=c1ccc2c(cc3occc3c2OCCCCOc2ccccc2)o1","spectrum_id":"CCMSLIB00016220811","spectrum_index":8850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL15578","exact_mass":369.101,"inchikey":"DROIRVKNZDBEFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.109,"smiles":"C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1","spectrum_id":"CCMSLIB00016220812","spectrum_index":8851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"venlafaxine","exact_mass":277.204,"inchikey":"PNVNVHUZROJLTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.212,"smiles":"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1","spectrum_id":"CCMSLIB00016220814","spectrum_index":8852},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1206101-20-3","exact_mass":425.152,"inchikey":"RIJLVEAXPNLDTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.142,"smiles":"O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1","spectrum_id":"CCMSLIB00016220815","spectrum_index":8853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1206101-20-3","exact_mass":425.152,"inchikey":"RIJLVEAXPNLDTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.16,"smiles":"O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1","spectrum_id":"CCMSLIB00016220816","spectrum_index":8854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rimcazole","exact_mass":321.221,"inchikey":"GUDVQJXODNJRIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.229,"smiles":"CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1","spectrum_id":"CCMSLIB00016220817","spectrum_index":8855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sarizotan","exact_mass":348.164,"inchikey":"HKFMQJUJWSFOLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.172,"smiles":"Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1","spectrum_id":"CCMSLIB00016220818","spectrum_index":8856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clocapramine","exact_mass":480.264,"inchikey":"QAZKXHSIKKNOHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.272,"smiles":"NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016220819","spectrum_index":8857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cannabidivarin","exact_mass":286.193,"inchikey":"REOZWEGFPHTFEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.201,"smiles":"C=C(C)C1CCC(C)=CC1c1c(O)cc(CCC)cc1O","spectrum_id":"CCMSLIB00016220820","spectrum_index":8858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"COTI-2","exact_mass":366.165,"inchikey":"UTDAKQMBNSHJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.173,"smiles":"S=C(NN=C1CCCc2c1nccc2)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016220821","spectrum_index":8859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isothipendyl","exact_mass":285.13,"inchikey":"OQJBSDFFQWMKBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.138,"smiles":"CC(CN1c2ccccc2Sc2c1nccc2)N(C)C","spectrum_id":"CCMSLIB00016220822","spectrum_index":8860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORCAINIDE","exact_mass":370.182,"inchikey":"XHOJAWVAWFHGHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.19,"smiles":"CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016220823","spectrum_index":8861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5065","exact_mass":351.078,"inchikey":"IUQKXTKLHSXZNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.086,"smiles":"NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1","spectrum_id":"CCMSLIB00016220824","spectrum_index":8862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adipiplon","exact_mass":351.161,"inchikey":"UAMAIHOEGLEXSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.169,"smiles":"CCCc1c(Cn2ccnc2-c2c(F)cccn2)ncn2nc(C)nc12","spectrum_id":"CCMSLIB00016220825","spectrum_index":8863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"925676-48-8","exact_mass":335.119,"inchikey":"XUYURJQIMYCWBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.126,"smiles":"O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1","spectrum_id":"CCMSLIB00016220826","spectrum_index":8864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.224,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.232,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016220827","spectrum_index":8865},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.224,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.214,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016220828","spectrum_index":8866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siratiazem","exact_mass":442.193,"inchikey":"VVZILLNNYUUOIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.201,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016220829","spectrum_index":8867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delafloxacin","exact_mass":440.05,"inchikey":"DYDCPNMLZGFQTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.058,"smiles":"Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F","spectrum_id":"CCMSLIB00016220831","spectrum_index":8868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-A44PP2N3H5","exact_mass":354.1,"inchikey":"JZDHTASDALNGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.108,"smiles":"ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F","spectrum_id":"CCMSLIB00016220832","spectrum_index":8869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DP7U9CHX57","exact_mass":495.159,"inchikey":"XBKBJNOSNDZQGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.167,"smiles":"O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1nc2ccccc2cc1","spectrum_id":"CCMSLIB00016220833","spectrum_index":8870},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DP7U9CHX57","exact_mass":495.159,"inchikey":"XBKBJNOSNDZQGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.149,"smiles":"O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1nc2ccccc2cc1","spectrum_id":"CCMSLIB00016220834","spectrum_index":8871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AD-5467","exact_mass":307.124,"inchikey":"CLDJCRWXLDLJLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.132,"smiles":"CC(C)c1c2OC(C(C)C)C(=S)N(CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016220835","spectrum_index":8872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5065","exact_mass":351.078,"inchikey":"IUQKXTKLHSXZNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.086,"smiles":"NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1","spectrum_id":"CCMSLIB00016220836","spectrum_index":8873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adipiplon","exact_mass":351.161,"inchikey":"UAMAIHOEGLEXSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.169,"smiles":"CCCc1c(Cn2ccnc2-c2c(F)cccn2)ncn2nc(C)nc12","spectrum_id":"CCMSLIB00016220837","spectrum_index":8874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isothipendyl","exact_mass":285.13,"inchikey":"OQJBSDFFQWMKBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.138,"smiles":"CC(CN1c2ccccc2Sc2c1nccc2)N(C)C","spectrum_id":"CCMSLIB00016220838","spectrum_index":8875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.223,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.231,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016220839","spectrum_index":8876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siratiazem","exact_mass":442.193,"inchikey":"VVZILLNNYUUOIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.201,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016220840","spectrum_index":8877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORCAINIDE","exact_mass":370.181,"inchikey":"XHOJAWVAWFHGHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.189,"smiles":"CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016220841","spectrum_index":8878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AD-5467","exact_mass":307.125,"inchikey":"CLDJCRWXLDLJLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.132,"smiles":"CC(C)c1c2OC(C(C)C)C(=S)N(CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016220842","spectrum_index":8879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delafloxacin","exact_mass":440.05,"inchikey":"DYDCPNMLZGFQTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.058,"smiles":"Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F","spectrum_id":"CCMSLIB00016220844","spectrum_index":8880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-A44PP2N3H5","exact_mass":354.1,"inchikey":"JZDHTASDALNGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.107,"smiles":"ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F","spectrum_id":"CCMSLIB00016220845","spectrum_index":8881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DP7U9CHX57","exact_mass":495.159,"inchikey":"XBKBJNOSNDZQGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.167,"smiles":"O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1nc2ccccc2cc1","spectrum_id":"CCMSLIB00016220846","spectrum_index":8882},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY-510929","exact_mass":463.145,"inchikey":"KWSPYUOBNIMILB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.134,"smiles":"Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1","spectrum_id":"CCMSLIB00016220847","spectrum_index":8883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY-510929","exact_mass":463.145,"inchikey":"KWSPYUOBNIMILB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.152,"smiles":"Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1","spectrum_id":"CCMSLIB00016220848","spectrum_index":8884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isothipendyl","exact_mass":285.13,"inchikey":"OQJBSDFFQWMKBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.138,"smiles":"CC(CN1c2ccccc2Sc2c1nccc2)N(C)C","spectrum_id":"CCMSLIB00016220849","spectrum_index":8885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.224,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.232,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016220850","spectrum_index":8886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Siratiazem","exact_mass":442.193,"inchikey":"VVZILLNNYUUOIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.201,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016220851","spectrum_index":8887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LORCAINIDE","exact_mass":370.181,"inchikey":"XHOJAWVAWFHGHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.189,"smiles":"CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016220852","spectrum_index":8888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AD-5467","exact_mass":307.124,"inchikey":"CLDJCRWXLDLJLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.132,"smiles":"CC(C)c1c2OC(C(C)C)C(=S)N(CC(=O)O)c2ccc1","spectrum_id":"CCMSLIB00016220853","spectrum_index":8889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adipiplon","exact_mass":351.161,"inchikey":"UAMAIHOEGLEXSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.169,"smiles":"CCCc1c(Cn2ccnc2-c2c(F)cccn2)ncn2nc(C)nc12","spectrum_id":"CCMSLIB00016220854","spectrum_index":8890},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delafloxacin","exact_mass":440.05,"inchikey":"DYDCPNMLZGFQTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.04,"smiles":"Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F","spectrum_id":"CCMSLIB00016220855","spectrum_index":8891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delafloxacin","exact_mass":440.05,"inchikey":"DYDCPNMLZGFQTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.058,"smiles":"Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F","spectrum_id":"CCMSLIB00016220856","spectrum_index":8892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-A44PP2N3H5","exact_mass":354.099,"inchikey":"JZDHTASDALNGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.107,"smiles":"ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F","spectrum_id":"CCMSLIB00016220857","spectrum_index":8893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DP7U9CHX57","exact_mass":495.16,"inchikey":"XBKBJNOSNDZQGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.167,"smiles":"O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1nc2ccccc2cc1","spectrum_id":"CCMSLIB00016220858","spectrum_index":8894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY-510929","exact_mass":463.146,"inchikey":"KWSPYUOBNIMILB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.154,"smiles":"Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1","spectrum_id":"CCMSLIB00016220859","spectrum_index":8895},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY-510929","exact_mass":463.146,"inchikey":"KWSPYUOBNIMILB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.136,"smiles":"Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1","spectrum_id":"CCMSLIB00016220860","spectrum_index":8896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-TM17E18TOR","exact_mass":423.256,"inchikey":"LKSVNYOHPRHYSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.264,"smiles":"CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016220861","spectrum_index":8897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GBB-200061","exact_mass":493.272,"inchikey":"BHDLTTMCLJUXJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.28,"smiles":"CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1","spectrum_id":"CCMSLIB00016220862","spectrum_index":8898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BGB-102","exact_mass":456.116,"inchikey":"JXDYOSVKVSQGJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.124,"smiles":"COc1c2cc3c(ncnc3c1)Nc1c(ccc(Br)c1)CN(C)CCCCCO2","spectrum_id":"CCMSLIB00016220863","spectrum_index":8899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005066242","exact_mass":327.112,"inchikey":"BOHVAPQWBURUOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.119,"smiles":"CN(C)CCC(Sc1cccc2ccccc12)c1cccs1","spectrum_id":"CCMSLIB00016220864","spectrum_index":8900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"289483-69-8","exact_mass":336.068,"inchikey":"LWGUASZLXHYWIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.076,"smiles":"Cc1c2c(C#N)c[nH]c2c(NS(=O)(=O)c2cccc(C#N)c2)cc1","spectrum_id":"CCMSLIB00016220865","spectrum_index":8901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Letermovir","exact_mass":572.205,"inchikey":"FWYSMLBETOMXAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.213,"smiles":"COc1cccc(N2CCN(C3=Nc4c(cccc4F)C(CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1","spectrum_id":"CCMSLIB00016220866","spectrum_index":8902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIHYDROCODEINE","exact_mass":301.168,"inchikey":"RBOXVHNMENFORY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"COc1c2OC3C(O)CCC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016220867","spectrum_index":8903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2151155","exact_mass":497.235,"inchikey":"YLMVVEDAZPUKCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.243,"smiles":"CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016220868","spectrum_index":8904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"capmatinib","exact_mass":412.145,"inchikey":"LIOLIMKSCNQPLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.153,"smiles":"CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1","spectrum_id":"CCMSLIB00016220869","spectrum_index":8905},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halofuginone","exact_mass":413.014,"inchikey":"LVASCWIMLIKXLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.011,"smiles":"O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O","spectrum_id":"CCMSLIB00016220870","spectrum_index":8906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SULFAETHOXYPYRIDAZINE","exact_mass":294.079,"inchikey":"FFJIWWBSBCOKLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.087,"smiles":"CCOc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1","spectrum_id":"CCMSLIB00016220871","spectrum_index":8907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL130617","exact_mass":451.211,"inchikey":"LKMZVCXVGWBLDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.219,"smiles":"CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1","spectrum_id":"CCMSLIB00016220873","spectrum_index":8908},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carvedilol","exact_mass":406.189,"inchikey":"OGHNVEJMJSYVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.179,"smiles":"COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12","spectrum_id":"CCMSLIB00016220874","spectrum_index":8909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carvedilol","exact_mass":406.189,"inchikey":"OGHNVEJMJSYVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.197,"smiles":"COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12","spectrum_id":"CCMSLIB00016220875","spectrum_index":8910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nicardipine","exact_mass":479.206,"inchikey":"ZBBHBTPTTSWHBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.214,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220876","spectrum_index":8911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol","exact_mass":400.138,"inchikey":"WFPIAZLQTJBIFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.146,"smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016220877","spectrum_index":8912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUTROLINE","exact_mass":450.193,"inchikey":"OYGDOCFZQVGFIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.201,"smiles":"OC(CCCN1CCc2c(C1)c1c(ccc(F)c1)n2-c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220878","spectrum_index":8913},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosarilate","exact_mass":378.137,"inchikey":"QDGWHHFJDHIIOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.126,"smiles":"CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016220879","spectrum_index":8914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosarilate","exact_mass":378.137,"inchikey":"QDGWHHFJDHIIOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.144,"smiles":"CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016220880","spectrum_index":8915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":496.21,"inchikey":"YMUYIQMAIVCKOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.218,"smiles":"CCSCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016220881","spectrum_index":8916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-51803","exact_mass":453.219,"inchikey":"INGXCNVWWKKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.226,"smiles":"CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016220882","spectrum_index":8917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10634604","exact_mass":276.187,"inchikey":"ABUAJYNYCFIKFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.194,"smiles":"CN1CCOC(COc2cccc3c2N(C)CCC3)C1","spectrum_id":"CCMSLIB00016220883","spectrum_index":8918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-TM17E18TOR","exact_mass":423.255,"inchikey":"LKSVNYOHPRHYSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.263,"smiles":"CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016220884","spectrum_index":8919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GBB-200061","exact_mass":493.272,"inchikey":"BHDLTTMCLJUXJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.28,"smiles":"CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1","spectrum_id":"CCMSLIB00016220885","spectrum_index":8920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL130617","exact_mass":451.211,"inchikey":"LKMZVCXVGWBLDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.219,"smiles":"CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1","spectrum_id":"CCMSLIB00016220886","spectrum_index":8921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BGB-102","exact_mass":456.116,"inchikey":"JXDYOSVKVSQGJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.124,"smiles":"COc1c2cc3c(ncnc3c1)Nc1c(ccc(Br)c1)CN(C)CCCCCO2","spectrum_id":"CCMSLIB00016220887","spectrum_index":8922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nicardipine","exact_mass":479.206,"inchikey":"ZBBHBTPTTSWHBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.214,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220888","spectrum_index":8923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005066242","exact_mass":327.112,"inchikey":"BOHVAPQWBURUOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.12,"smiles":"CN(C)CCC(Sc1cccc2ccccc12)c1cccs1","spectrum_id":"CCMSLIB00016220889","spectrum_index":8924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Letermovir","exact_mass":572.206,"inchikey":"FWYSMLBETOMXAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.214,"smiles":"COc1cccc(N2CCN(C3=Nc4c(cccc4F)C(CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1","spectrum_id":"CCMSLIB00016220890","spectrum_index":8925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIHYDROCODEINE","exact_mass":301.168,"inchikey":"RBOXVHNMENFORY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"COc1c2OC3C(O)CCC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016220891","spectrum_index":8926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"capmatinib","exact_mass":412.145,"inchikey":"LIOLIMKSCNQPLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.153,"smiles":"CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1","spectrum_id":"CCMSLIB00016220892","spectrum_index":8927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2151155","exact_mass":497.236,"inchikey":"YLMVVEDAZPUKCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.244,"smiles":"CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016220893","spectrum_index":8928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halofuginone","exact_mass":413.014,"inchikey":"LVASCWIMLIKXLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.022,"smiles":"O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O","spectrum_id":"CCMSLIB00016220894","spectrum_index":8929},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halofuginone","exact_mass":413.014,"inchikey":"LVASCWIMLIKXLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.011,"smiles":"O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O","spectrum_id":"CCMSLIB00016220895","spectrum_index":8930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carvedilol","exact_mass":406.189,"inchikey":"OGHNVEJMJSYVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.197,"smiles":"COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12","spectrum_id":"CCMSLIB00016220896","spectrum_index":8931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol","exact_mass":400.138,"inchikey":"WFPIAZLQTJBIFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.146,"smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016220897","spectrum_index":8932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUTROLINE","exact_mass":450.192,"inchikey":"OYGDOCFZQVGFIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.2,"smiles":"OC(CCCN1CCc2c(C1)c1c(ccc(F)c1)n2-c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220898","spectrum_index":8933},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosarilate","exact_mass":378.137,"inchikey":"QDGWHHFJDHIIOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.126,"smiles":"CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016220899","spectrum_index":8934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosarilate","exact_mass":378.137,"inchikey":"QDGWHHFJDHIIOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.145,"smiles":"CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016220900","spectrum_index":8935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":496.21,"inchikey":"YMUYIQMAIVCKOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.218,"smiles":"CCSCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016220901","spectrum_index":8936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-51803","exact_mass":453.218,"inchikey":"INGXCNVWWKKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.226,"smiles":"CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016220902","spectrum_index":8937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10634604","exact_mass":276.188,"inchikey":"ABUAJYNYCFIKFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.195,"smiles":"CN1CCOC(COc2cccc3c2N(C)CCC3)C1","spectrum_id":"CCMSLIB00016220903","spectrum_index":8938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-TM17E18TOR","exact_mass":423.256,"inchikey":"LKSVNYOHPRHYSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.263,"smiles":"CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016220904","spectrum_index":8939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GBB-200061","exact_mass":493.273,"inchikey":"BHDLTTMCLJUXJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.28,"smiles":"CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1","spectrum_id":"CCMSLIB00016220905","spectrum_index":8940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BGB-102","exact_mass":456.116,"inchikey":"JXDYOSVKVSQGJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.124,"smiles":"COc1c2cc3c(ncnc3c1)Nc1c(ccc(Br)c1)CN(C)CCCCCO2","spectrum_id":"CCMSLIB00016220906","spectrum_index":8941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nicardipine","exact_mass":479.206,"inchikey":"ZBBHBTPTTSWHBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.214,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016220907","spectrum_index":8942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005066242","exact_mass":327.112,"inchikey":"BOHVAPQWBURUOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.12,"smiles":"CN(C)CCC(Sc1cccc2ccccc12)c1cccs1","spectrum_id":"CCMSLIB00016220908","spectrum_index":8943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Letermovir","exact_mass":572.205,"inchikey":"FWYSMLBETOMXAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.213,"smiles":"COc1cccc(N2CCN(C3=Nc4c(cccc4F)C(CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1","spectrum_id":"CCMSLIB00016220909","spectrum_index":8944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIHYDROCODEINE","exact_mass":301.168,"inchikey":"RBOXVHNMENFORY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"COc1c2OC3C(O)CCC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016220910","spectrum_index":8945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"capmatinib","exact_mass":412.145,"inchikey":"LIOLIMKSCNQPLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.152,"smiles":"CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1","spectrum_id":"CCMSLIB00016220911","spectrum_index":8946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2151155","exact_mass":497.235,"inchikey":"YLMVVEDAZPUKCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.243,"smiles":"CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016220912","spectrum_index":8947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halofuginone","exact_mass":413.014,"inchikey":"LVASCWIMLIKXLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.022,"smiles":"O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O","spectrum_id":"CCMSLIB00016220913","spectrum_index":8948},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halofuginone","exact_mass":413.014,"inchikey":"LVASCWIMLIKXLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.011,"smiles":"O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O","spectrum_id":"CCMSLIB00016220914","spectrum_index":8949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL130617","exact_mass":451.21,"inchikey":"LKMZVCXVGWBLDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.218,"smiles":"CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1","spectrum_id":"CCMSLIB00016220915","spectrum_index":8950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carvedilol","exact_mass":406.189,"inchikey":"OGHNVEJMJSYVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.197,"smiles":"COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12","spectrum_id":"CCMSLIB00016220917","spectrum_index":8951},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carvedilol","exact_mass":406.189,"inchikey":"OGHNVEJMJSYVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.179,"smiles":"COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12","spectrum_id":"CCMSLIB00016220918","spectrum_index":8952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol","exact_mass":400.137,"inchikey":"WFPIAZLQTJBIFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.145,"smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016220919","spectrum_index":8953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUTROLINE","exact_mass":450.192,"inchikey":"OYGDOCFZQVGFIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.2,"smiles":"OC(CCCN1CCc2c(C1)c1c(ccc(F)c1)n2-c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016220920","spectrum_index":8954},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-51803","exact_mass":453.218,"inchikey":"INGXCNVWWKKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.208,"smiles":"CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016220921","spectrum_index":8955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-51803","exact_mass":453.218,"inchikey":"INGXCNVWWKKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.226,"smiles":"CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016220922","spectrum_index":8956},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosarilate","exact_mass":378.137,"inchikey":"QDGWHHFJDHIIOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.126,"smiles":"CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016220923","spectrum_index":8957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosarilate","exact_mass":378.137,"inchikey":"QDGWHHFJDHIIOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.145,"smiles":"CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016220924","spectrum_index":8958},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fosarilate","exact_mass":378.137,"inchikey":"QDGWHHFJDHIIOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.1,"smiles":"CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016220925","spectrum_index":8959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":496.21,"inchikey":"YMUYIQMAIVCKOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.217,"smiles":"CCSCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016220926","spectrum_index":8960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162453","exact_mass":442.219,"inchikey":"QTZPRMCKSZATQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.226,"smiles":"O=C(O)CCSC(CC(=O)O)c1ccccc1CCCCCCCCc1ccccc1","spectrum_id":"CCMSLIB00016220927","spectrum_index":8961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verubulin","exact_mass":279.138,"inchikey":"SNHCRNMVYDHVDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.145,"smiles":"COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1","spectrum_id":"CCMSLIB00016220928","spectrum_index":8962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1684574","exact_mass":496.224,"inchikey":"MOMPUOVKLQCIDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.232,"smiles":"CC(C)NC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016220929","spectrum_index":8963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"70651-76-2","exact_mass":280.172,"inchikey":"QUXKHZNZCYIGGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.18,"smiles":"CCC1c2c(CCN1C(=S)NC(C)C)n(CC)cn2","spectrum_id":"CCMSLIB00016220930","spectrum_index":8964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SURONACRINE","exact_mass":304.158,"inchikey":"HERUZAOANPGYSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.166,"smiles":"OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21","spectrum_id":"CCMSLIB00016220931","spectrum_index":8965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"186452-09-5","exact_mass":360.205,"inchikey":"OQAHHWOPVDDWHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.213,"smiles":"CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cnccc1","spectrum_id":"CCMSLIB00016220933","spectrum_index":8966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-Hydroxystaurosporine","exact_mass":482.195,"inchikey":"PBCZSGKMGDDXIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.203,"smiles":"CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O","spectrum_id":"CCMSLIB00016220934","spectrum_index":8967},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indobufen","exact_mass":295.121,"inchikey":"AYDXAULLCROVIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.111,"smiles":"CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016220935","spectrum_index":8968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"meclizine","exact_mass":390.187,"inchikey":"OCJYIGYOJCODJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.194,"smiles":"Cc1cc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)ccc1","spectrum_id":"CCMSLIB00016220936","spectrum_index":8969},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"176797-26-5","exact_mass":384.187,"inchikey":"NXSXRIHXEQSYEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.177,"smiles":"O=C(C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1)N1CCSC1","spectrum_id":"CCMSLIB00016220937","spectrum_index":8970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycorticosterone acetate","exact_mass":372.23,"inchikey":"VPGRYOFKCNULNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016220938","spectrum_index":8971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diazinon","exact_mass":304.101,"inchikey":"FHIVAFMUCKRCQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.109,"smiles":"CCOP(=S)(OCC)Oc1nc(C(C)C)nc(C)c1","spectrum_id":"CCMSLIB00016220939","spectrum_index":8972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEN91507","exact_mass":482.175,"inchikey":"PYUGFOWNYMLROI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.183,"smiles":"O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccc(F)cc4)cc3)cccc12","spectrum_id":"CCMSLIB00016220940","spectrum_index":8973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verubulin","exact_mass":279.138,"inchikey":"SNHCRNMVYDHVDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.146,"smiles":"COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1","spectrum_id":"CCMSLIB00016220941","spectrum_index":8974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-Hydroxystaurosporine","exact_mass":482.195,"inchikey":"PBCZSGKMGDDXIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.203,"smiles":"CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O","spectrum_id":"CCMSLIB00016220942","spectrum_index":8975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1684574","exact_mass":496.224,"inchikey":"MOMPUOVKLQCIDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.232,"smiles":"CC(C)NC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016220943","spectrum_index":8976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"meclizine","exact_mass":390.187,"inchikey":"OCJYIGYOJCODJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.194,"smiles":"Cc1cc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)ccc1","spectrum_id":"CCMSLIB00016220944","spectrum_index":8977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diazinon","exact_mass":304.101,"inchikey":"FHIVAFMUCKRCQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.109,"smiles":"CCOP(=S)(OCC)Oc1nc(C(C)C)nc(C)c1","spectrum_id":"CCMSLIB00016220945","spectrum_index":8978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"70651-76-2","exact_mass":280.173,"inchikey":"QUXKHZNZCYIGGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.181,"smiles":"CCC1c2c(CCN1C(=S)NC(C)C)n(CC)cn2","spectrum_id":"CCMSLIB00016220946","spectrum_index":8979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SURONACRINE","exact_mass":304.158,"inchikey":"HERUZAOANPGYSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.166,"smiles":"OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21","spectrum_id":"CCMSLIB00016220947","spectrum_index":8980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"186452-09-5","exact_mass":360.205,"inchikey":"OQAHHWOPVDDWHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.213,"smiles":"CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cnccc1","spectrum_id":"CCMSLIB00016220949","spectrum_index":8981},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"176797-26-5","exact_mass":384.187,"inchikey":"NXSXRIHXEQSYEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.177,"smiles":"O=C(C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1)N1CCSC1","spectrum_id":"CCMSLIB00016220950","spectrum_index":8982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycorticosterone acetate","exact_mass":372.23,"inchikey":"VPGRYOFKCNULNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016220951","spectrum_index":8983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEN91507","exact_mass":482.175,"inchikey":"PYUGFOWNYMLROI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.183,"smiles":"O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccc(F)cc4)cc3)cccc12","spectrum_id":"CCMSLIB00016220952","spectrum_index":8984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triheptanoin","exact_mass":428.31,"inchikey":"PJHKBYALYHRYSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.318,"smiles":"CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC","spectrum_id":"CCMSLIB00016220953","spectrum_index":8985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-Hydroxystaurosporine","exact_mass":482.195,"inchikey":"PBCZSGKMGDDXIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.203,"smiles":"CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O","spectrum_id":"CCMSLIB00016220954","spectrum_index":8986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1684574","exact_mass":496.224,"inchikey":"MOMPUOVKLQCIDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.231,"smiles":"CC(C)NC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O","spectrum_id":"CCMSLIB00016220955","spectrum_index":8987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"meclizine","exact_mass":390.187,"inchikey":"OCJYIGYOJCODJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.194,"smiles":"Cc1cc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)ccc1","spectrum_id":"CCMSLIB00016220956","spectrum_index":8988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diazinon","exact_mass":304.101,"inchikey":"FHIVAFMUCKRCQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.109,"smiles":"CCOP(=S)(OCC)Oc1nc(C(C)C)nc(C)c1","spectrum_id":"CCMSLIB00016220957","spectrum_index":8989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triheptanoin","exact_mass":428.311,"inchikey":"PJHKBYALYHRYSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.319,"smiles":"CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC","spectrum_id":"CCMSLIB00016220958","spectrum_index":8990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"70651-76-2","exact_mass":280.172,"inchikey":"QUXKHZNZCYIGGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.18,"smiles":"CCC1c2c(CCN1C(=S)NC(C)C)n(CC)cn2","spectrum_id":"CCMSLIB00016220959","spectrum_index":8991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SURONACRINE","exact_mass":304.158,"inchikey":"HERUZAOANPGYSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.166,"smiles":"OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21","spectrum_id":"CCMSLIB00016220960","spectrum_index":8992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verubulin","exact_mass":279.138,"inchikey":"SNHCRNMVYDHVDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.145,"smiles":"COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1","spectrum_id":"CCMSLIB00016220962","spectrum_index":8993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"186452-09-5","exact_mass":360.205,"inchikey":"OQAHHWOPVDDWHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.213,"smiles":"CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cnccc1","spectrum_id":"CCMSLIB00016220964","spectrum_index":8994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycorticosterone acetate","exact_mass":372.23,"inchikey":"VPGRYOFKCNULNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.238,"smiles":"CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016220965","spectrum_index":8995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEN91507","exact_mass":482.174,"inchikey":"PYUGFOWNYMLROI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.182,"smiles":"O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccc(F)cc4)cc3)cccc12","spectrum_id":"CCMSLIB00016220966","spectrum_index":8996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"602306-29-6","exact_mass":371.142,"inchikey":"WJRRGYBTGDJBFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.15,"smiles":"Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C","spectrum_id":"CCMSLIB00016220967","spectrum_index":8997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARETHOXYCAINE","exact_mass":265.168,"inchikey":"OWWVHQUOYSPNNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"CCOc1ccc(C(=O)OCCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016220968","spectrum_index":8998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indolophenanthridine","exact_mass":274.147,"inchikey":"WRNKIDLXXXIELU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.155,"smiles":"CN1Cc2ccccc2C2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016220969","spectrum_index":8999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB 268091","exact_mass":503.308,"inchikey":"YCLRVZOPBZJOCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.316,"smiles":"C=CC1(C)CC(OC(=O)CSC23CCN(CC2)CC3)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016220970","spectrum_index":9000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zotepine","exact_mass":331.08,"inchikey":"HDOZVRUNCMBHFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.088,"smiles":"CN(C)CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016220971","spectrum_index":9001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"celecoxib","exact_mass":381.077,"inchikey":"RZEKVGVHFLEQIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.084,"smiles":"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1","spectrum_id":"CCMSLIB00016220972","spectrum_index":9002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lotrafiban","exact_mass":428.243,"inchikey":"PYZOVVQJTLOHDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.251,"smiles":"CN1Cc2c(ccc(C(=O)N3CCC(C4CCNCC4)CC3)c2)NC(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016220973","spectrum_index":9003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Droxicainide","exact_mass":276.184,"inchikey":"NVASAXNGHUPVJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.192,"smiles":"Cc1c(NC(=O)C2CCCCN2CCO)c(C)ccc1","spectrum_id":"CCMSLIB00016220975","spectrum_index":9004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"193551-21-2","exact_mass":368.165,"inchikey":"ZQUSFAUAYSEREK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.173,"smiles":"COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1","spectrum_id":"CCMSLIB00016220976","spectrum_index":9005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triprolidine","exact_mass":278.179,"inchikey":"CBEQULMOCCWAQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.186,"smiles":"Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016220977","spectrum_index":9006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALE-0540","exact_mass":301.07,"inchikey":"SURCGQGDUADKBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.078,"smiles":"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO","spectrum_id":"CCMSLIB00016220978","spectrum_index":9007},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALE-0540","exact_mass":301.07,"inchikey":"SURCGQGDUADKBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.06,"smiles":"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO","spectrum_id":"CCMSLIB00016220979","spectrum_index":9008},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCX354","exact_mass":451.152,"inchikey":"ZIMLRKWQDLVPEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.142,"smiles":"COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1","spectrum_id":"CCMSLIB00016220980","spectrum_index":9009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCX354","exact_mass":451.152,"inchikey":"ZIMLRKWQDLVPEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.16,"smiles":"COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1","spectrum_id":"CCMSLIB00016220981","spectrum_index":9010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VX-702","exact_mass":404.09,"inchikey":"FYSRKRZDBHOFAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.097,"smiles":"NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1","spectrum_id":"CCMSLIB00016220983","spectrum_index":9011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylbenzhydramine","exact_mass":283.194,"inchikey":"YJBNEIXMFLQJPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.202,"smiles":"CCN(CC)CCOC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016220984","spectrum_index":9012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0873","exact_mass":422.139,"inchikey":"JJWKQXNHYDJXKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.146,"smiles":"O=C(NC1CC1)c1cn(-c2cccc(C#Cc3c[n+]([O-])ccc3)c2)c2c(cccn2)c1=O","spectrum_id":"CCMSLIB00016220985","spectrum_index":9013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118288-67-8","exact_mass":356.039,"inchikey":"WHMCSFWQVGJBGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.047,"smiles":"O=c1cc2CC[S+]([O-])c3ccccc3-c2nn1-c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016220986","spectrum_index":9014},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-911543","exact_mass":432.235,"inchikey":"JCINBYQJBYJGDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.233,"smiles":"CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(c(Nc4nn(C)c(C)c4)nc21)ncn3C","spectrum_id":"CCMSLIB00016220987","spectrum_index":9015},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-911543","exact_mass":432.235,"inchikey":"JCINBYQJBYJGDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.225,"smiles":"CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(c(Nc4nn(C)c(C)c4)nc21)ncn3C","spectrum_id":"CCMSLIB00016220988","spectrum_index":9016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209410-46-8","exact_mass":434.981,"inchikey":"VEPKQEUBKLEPRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.989,"smiles":"O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016220989","spectrum_index":9017},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SAR-100842","exact_mass":445.189,"inchikey":"SOJDTNUCCXWTMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.179,"smiles":"COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1","spectrum_id":"CCMSLIB00016220991","spectrum_index":9018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SAR-100842","exact_mass":445.189,"inchikey":"SOJDTNUCCXWTMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.197,"smiles":"COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1","spectrum_id":"CCMSLIB00016220992","spectrum_index":9019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Celivarone","exact_mass":533.351,"inchikey":"ZCENNVQCOZQSGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.358,"smiles":"CCCCc1c(C(=O)c2ccc(CCCN(CCCC)CCCC)cc2)c2c(ccc(C(=O)OC(C)C)c2)o1","spectrum_id":"CCMSLIB00016220993","spectrum_index":9020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lotrafiban","exact_mass":428.243,"inchikey":"PYZOVVQJTLOHDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.25,"smiles":"CN1Cc2c(ccc(C(=O)N3CCC(C4CCNCC4)CC3)c2)NC(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016220994","spectrum_index":9021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"602306-29-6","exact_mass":371.142,"inchikey":"WJRRGYBTGDJBFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.15,"smiles":"Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C","spectrum_id":"CCMSLIB00016220995","spectrum_index":9022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARETHOXYCAINE","exact_mass":265.168,"inchikey":"OWWVHQUOYSPNNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"CCOc1ccc(C(=O)OCCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016220996","spectrum_index":9023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indolophenanthridine","exact_mass":274.147,"inchikey":"WRNKIDLXXXIELU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.155,"smiles":"CN1Cc2ccccc2C2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016220997","spectrum_index":9024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB 268091","exact_mass":503.308,"inchikey":"YCLRVZOPBZJOCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.315,"smiles":"C=CC1(C)CC(OC(=O)CSC23CCN(CC2)CC3)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016220998","spectrum_index":9025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zotepine","exact_mass":331.08,"inchikey":"HDOZVRUNCMBHFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.088,"smiles":"CN(C)CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016220999","spectrum_index":9026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Droxicainide","exact_mass":276.184,"inchikey":"NVASAXNGHUPVJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.192,"smiles":"Cc1c(NC(=O)C2CCCCN2CCO)c(C)ccc1","spectrum_id":"CCMSLIB00016221000","spectrum_index":9027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"193551-21-2","exact_mass":368.165,"inchikey":"ZQUSFAUAYSEREK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.173,"smiles":"COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1","spectrum_id":"CCMSLIB00016221001","spectrum_index":9028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triprolidine","exact_mass":278.179,"inchikey":"CBEQULMOCCWAQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.186,"smiles":"Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016221002","spectrum_index":9029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALE-0540","exact_mass":301.07,"inchikey":"SURCGQGDUADKBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.078,"smiles":"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO","spectrum_id":"CCMSLIB00016221003","spectrum_index":9030},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALE-0540","exact_mass":301.07,"inchikey":"SURCGQGDUADKBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.059,"smiles":"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO","spectrum_id":"CCMSLIB00016221004","spectrum_index":9031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCX354","exact_mass":451.152,"inchikey":"ZIMLRKWQDLVPEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.16,"smiles":"COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1","spectrum_id":"CCMSLIB00016221005","spectrum_index":9032},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCX354","exact_mass":451.152,"inchikey":"ZIMLRKWQDLVPEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.142,"smiles":"COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1","spectrum_id":"CCMSLIB00016221006","spectrum_index":9033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VX-702","exact_mass":404.089,"inchikey":"FYSRKRZDBHOFAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.097,"smiles":"NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1","spectrum_id":"CCMSLIB00016221007","spectrum_index":9034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylbenzhydramine","exact_mass":283.194,"inchikey":"YJBNEIXMFLQJPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.202,"smiles":"CCN(CC)CCOC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016221008","spectrum_index":9035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0873","exact_mass":422.138,"inchikey":"JJWKQXNHYDJXKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.146,"smiles":"O=C(NC1CC1)c1cn(-c2cccc(C#Cc3c[n+]([O-])ccc3)c2)c2c(cccn2)c1=O","spectrum_id":"CCMSLIB00016221009","spectrum_index":9036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118288-67-8","exact_mass":356.039,"inchikey":"WHMCSFWQVGJBGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.046,"smiles":"O=c1cc2CC[S+]([O-])c3ccccc3-c2nn1-c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016221010","spectrum_index":9037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209410-46-8","exact_mass":434.981,"inchikey":"VEPKQEUBKLEPRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.989,"smiles":"O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016221011","spectrum_index":9038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-96795Y159D","exact_mass":516.127,"inchikey":"PGZGQQFVPOZCAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.135,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(=O)O)cc2)cc1","spectrum_id":"CCMSLIB00016221012","spectrum_index":9039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SAR-100842","exact_mass":445.189,"inchikey":"SOJDTNUCCXWTMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.197,"smiles":"COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1","spectrum_id":"CCMSLIB00016221013","spectrum_index":9040},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SAR-100842","exact_mass":445.189,"inchikey":"SOJDTNUCCXWTMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.178,"smiles":"COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1","spectrum_id":"CCMSLIB00016221014","spectrum_index":9041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Celivarone","exact_mass":533.351,"inchikey":"ZCENNVQCOZQSGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.359,"smiles":"CCCCc1c(C(=O)c2ccc(CCCN(CCCC)CCCC)cc2)c2c(ccc(C(=O)OC(C)C)c2)o1","spectrum_id":"CCMSLIB00016221015","spectrum_index":9042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lotrafiban","exact_mass":428.243,"inchikey":"PYZOVVQJTLOHDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.251,"smiles":"CN1Cc2c(ccc(C(=O)N3CCC(C4CCNCC4)CC3)c2)NC(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016221016","spectrum_index":9043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"602306-29-6","exact_mass":371.142,"inchikey":"WJRRGYBTGDJBFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.15,"smiles":"Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C","spectrum_id":"CCMSLIB00016221017","spectrum_index":9044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARETHOXYCAINE","exact_mass":265.168,"inchikey":"OWWVHQUOYSPNNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"CCOc1ccc(C(=O)OCCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016221018","spectrum_index":9045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indolophenanthridine","exact_mass":274.147,"inchikey":"WRNKIDLXXXIELU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.155,"smiles":"CN1Cc2ccccc2C2c3c4c(c[nH]c4ccc3)CC21","spectrum_id":"CCMSLIB00016221019","spectrum_index":9046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB 268091","exact_mass":503.308,"inchikey":"YCLRVZOPBZJOCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.316,"smiles":"C=CC1(C)CC(OC(=O)CSC23CCN(CC2)CC3)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016221020","spectrum_index":9047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zotepine","exact_mass":331.08,"inchikey":"HDOZVRUNCMBHFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.088,"smiles":"CN(C)CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016221021","spectrum_index":9048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Droxicainide","exact_mass":276.184,"inchikey":"NVASAXNGHUPVJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.192,"smiles":"Cc1c(NC(=O)C2CCCCN2CCO)c(C)ccc1","spectrum_id":"CCMSLIB00016221022","spectrum_index":9049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"193551-21-2","exact_mass":368.165,"inchikey":"ZQUSFAUAYSEREK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.173,"smiles":"COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1","spectrum_id":"CCMSLIB00016221023","spectrum_index":9050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triprolidine","exact_mass":278.179,"inchikey":"CBEQULMOCCWAQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.187,"smiles":"Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1","spectrum_id":"CCMSLIB00016221024","spectrum_index":9051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALE-0540","exact_mass":301.07,"inchikey":"SURCGQGDUADKBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.078,"smiles":"O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO","spectrum_id":"CCMSLIB00016221025","spectrum_index":9052},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCX354","exact_mass":451.153,"inchikey":"ZIMLRKWQDLVPEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.143,"smiles":"COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1","spectrum_id":"CCMSLIB00016221026","spectrum_index":9053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCX354","exact_mass":451.153,"inchikey":"ZIMLRKWQDLVPEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.161,"smiles":"COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1","spectrum_id":"CCMSLIB00016221027","spectrum_index":9054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VX-702","exact_mass":404.09,"inchikey":"FYSRKRZDBHOFAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.098,"smiles":"NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1","spectrum_id":"CCMSLIB00016221028","spectrum_index":9055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylbenzhydramine","exact_mass":283.194,"inchikey":"YJBNEIXMFLQJPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.202,"smiles":"CCN(CC)CCOC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016221029","spectrum_index":9056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0873","exact_mass":422.138,"inchikey":"JJWKQXNHYDJXKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.146,"smiles":"O=C(NC1CC1)c1cn(-c2cccc(C#Cc3c[n+]([O-])ccc3)c2)c2c(cccn2)c1=O","spectrum_id":"CCMSLIB00016221030","spectrum_index":9057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118288-67-8","exact_mass":356.038,"inchikey":"WHMCSFWQVGJBGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.046,"smiles":"O=c1cc2CC[S+]([O-])c3ccccc3-c2nn1-c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016221031","spectrum_index":9058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209410-46-8","exact_mass":434.981,"inchikey":"VEPKQEUBKLEPRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.989,"smiles":"O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016221032","spectrum_index":9059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-96795Y159D","exact_mass":516.129,"inchikey":"PGZGQQFVPOZCAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.136,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(=O)O)cc2)cc1","spectrum_id":"CCMSLIB00016221034","spectrum_index":9060},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SAR-100842","exact_mass":445.189,"inchikey":"SOJDTNUCCXWTMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.178,"smiles":"COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1","spectrum_id":"CCMSLIB00016221035","spectrum_index":9061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SAR-100842","exact_mass":445.189,"inchikey":"SOJDTNUCCXWTMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.196,"smiles":"COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1","spectrum_id":"CCMSLIB00016221036","spectrum_index":9062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Celivarone","exact_mass":533.352,"inchikey":"ZCENNVQCOZQSGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.359,"smiles":"CCCCc1c(C(=O)c2ccc(CCCN(CCCC)CCCC)cc2)c2c(ccc(C(=O)OC(C)C)c2)o1","spectrum_id":"CCMSLIB00016221037","spectrum_index":9063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tinoridine","exact_mass":316.124,"inchikey":"PFENFDGYVLAFBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.132,"smiles":"CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2","spectrum_id":"CCMSLIB00016221038","spectrum_index":9064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIH-8735","exact_mass":311.189,"inchikey":"MTDCZKOSLIRABS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"Cc1c(CN2CCC3(C)c4c(ccc(O)c4)CC2C3C)cco1","spectrum_id":"CCMSLIB00016221039","spectrum_index":9065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butofilolol","exact_mass":311.19,"inchikey":"NMBNQRJDEPOXCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.198,"smiles":"CCCC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(F)c1","spectrum_id":"CCMSLIB00016221040","spectrum_index":9066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11866042","exact_mass":282.174,"inchikey":"GYABHVRATOXVPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.181,"smiles":"COc1ccc(C2CC(c3ccncc3)C(C)(C)N2)cc1","spectrum_id":"CCMSLIB00016221041","spectrum_index":9067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8742523","exact_mass":281.149,"inchikey":"WCVAQTAWZONXTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.157,"smiles":"CC(C)OCOCCCOn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016221042","spectrum_index":9068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129314-29-0","exact_mass":388.145,"inchikey":"GHACVBCUANDNID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.153,"smiles":"CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016221043","spectrum_index":9069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DV 7751a","exact_mass":387.159,"inchikey":"UGGPRXAHUOKTKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.167,"smiles":"CC1COc2c3c(cc(F)c2N2CC(N)C4(CCC4)C2)c(=O)c(C(=O)O)cn31","spectrum_id":"CCMSLIB00016221044","spectrum_index":9070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epicainide","exact_mass":338.2,"inchikey":"LMXFPUVUUSHCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.207,"smiles":"CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016221045","spectrum_index":9071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"promethazine","exact_mass":284.135,"inchikey":"PWWVAXIEGOYWEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.143,"smiles":"CC(CN1c2ccccc2Sc2ccccc21)N(C)C","spectrum_id":"CCMSLIB00016221046","spectrum_index":9072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dixyrazine","exact_mass":427.23,"inchikey":"MSYUMPGNGDNTIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.238,"smiles":"CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016221047","spectrum_index":9073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estazolam","exact_mass":294.067,"inchikey":"CDCHDCWJMGXXRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.075,"smiles":"Clc1cc2c(cc1)-n1cnnc1CN=C2c1ccccc1","spectrum_id":"CCMSLIB00016221048","spectrum_index":9074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retapamulin","exact_mass":517.323,"inchikey":"STZYTFJPGGDRJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.331,"smiles":"C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016221049","spectrum_index":9075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lorazepam","exact_mass":320.012,"inchikey":"DIWRORZWFLOCLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.02,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(c2ccccc2Cl)=NC1O","spectrum_id":"CCMSLIB00016221050","spectrum_index":9076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirifibrate","exact_mass":335.093,"inchikey":"YJBIJSVYPHRVCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.1,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1","spectrum_id":"CCMSLIB00016221051","spectrum_index":9077},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirifibrate","exact_mass":335.093,"inchikey":"YJBIJSVYPHRVCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.082,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1","spectrum_id":"CCMSLIB00016221052","spectrum_index":9078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DILOXANIDE FUROATE","exact_mass":327.007,"inchikey":"BDYYDXJSHYEDGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.014,"smiles":"CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1","spectrum_id":"CCMSLIB00016221054","spectrum_index":9079},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fmoc-L-leucine","exact_mass":353.163,"inchikey":"CBPJQFCAFFNICX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.152,"smiles":"CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O","spectrum_id":"CCMSLIB00016221055","spectrum_index":9080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fmoc-L-leucine","exact_mass":353.163,"inchikey":"CBPJQFCAFFNICX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.171,"smiles":"CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O","spectrum_id":"CCMSLIB00016221056","spectrum_index":9081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naveglitazar","exact_mass":422.173,"inchikey":"OKJHGOPITGTTIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.18,"smiles":"COC(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016221057","spectrum_index":9082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8742523","exact_mass":281.149,"inchikey":"WCVAQTAWZONXTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.157,"smiles":"CC(C)OCOCCCOn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016221058","spectrum_index":9083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epicainide","exact_mass":338.2,"inchikey":"LMXFPUVUUSHCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.208,"smiles":"CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016221059","spectrum_index":9084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIH-8735","exact_mass":311.189,"inchikey":"MTDCZKOSLIRABS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"Cc1c(CN2CCC3(C)c4c(ccc(O)c4)CC2C3C)cco1","spectrum_id":"CCMSLIB00016221060","spectrum_index":9085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butofilolol","exact_mass":311.19,"inchikey":"NMBNQRJDEPOXCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.198,"smiles":"CCCC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(F)c1","spectrum_id":"CCMSLIB00016221061","spectrum_index":9086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gemifloxacin","exact_mass":389.15,"inchikey":"ZRCVYEYHRGVLOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.158,"smiles":"CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN","spectrum_id":"CCMSLIB00016221062","spectrum_index":9087},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129314-29-0","exact_mass":388.145,"inchikey":"GHACVBCUANDNID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.142,"smiles":"CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016221063","spectrum_index":9088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129314-29-0","exact_mass":388.145,"inchikey":"GHACVBCUANDNID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.153,"smiles":"CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016221064","spectrum_index":9089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"promethazine","exact_mass":284.135,"inchikey":"PWWVAXIEGOYWEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.143,"smiles":"CC(CN1c2ccccc2Sc2ccccc21)N(C)C","spectrum_id":"CCMSLIB00016221065","spectrum_index":9090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dixyrazine","exact_mass":427.23,"inchikey":"MSYUMPGNGDNTIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.237,"smiles":"CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016221066","spectrum_index":9091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estazolam","exact_mass":294.067,"inchikey":"CDCHDCWJMGXXRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.075,"smiles":"Clc1cc2c(cc1)-n1cnnc1CN=C2c1ccccc1","spectrum_id":"CCMSLIB00016221067","spectrum_index":9092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lorazepam","exact_mass":320.011,"inchikey":"DIWRORZWFLOCLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.019,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(c2ccccc2Cl)=NC1O","spectrum_id":"CCMSLIB00016221068","spectrum_index":9093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retapamulin","exact_mass":517.323,"inchikey":"STZYTFJPGGDRJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.331,"smiles":"C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016221070","spectrum_index":9094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirifibrate","exact_mass":335.092,"inchikey":"YJBIJSVYPHRVCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.1,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1","spectrum_id":"CCMSLIB00016221072","spectrum_index":9095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DILOXANIDE FUROATE","exact_mass":327.006,"inchikey":"BDYYDXJSHYEDGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.014,"smiles":"CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1","spectrum_id":"CCMSLIB00016221073","spectrum_index":9096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naveglitazar","exact_mass":422.17,"inchikey":"OKJHGOPITGTTIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.178,"smiles":"COC(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016221074","spectrum_index":9097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8742523","exact_mass":281.149,"inchikey":"WCVAQTAWZONXTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.157,"smiles":"CC(C)OCOCCCOn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016221075","spectrum_index":9098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epicainide","exact_mass":338.2,"inchikey":"LMXFPUVUUSHCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.207,"smiles":"CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016221076","spectrum_index":9099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIH-8735","exact_mass":311.189,"inchikey":"MTDCZKOSLIRABS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.196,"smiles":"Cc1c(CN2CCC3(C)c4c(ccc(O)c4)CC2C3C)cco1","spectrum_id":"CCMSLIB00016221077","spectrum_index":9100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butofilolol","exact_mass":311.19,"inchikey":"NMBNQRJDEPOXCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.198,"smiles":"CCCC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(F)c1","spectrum_id":"CCMSLIB00016221078","spectrum_index":9101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dixyrazine","exact_mass":427.23,"inchikey":"MSYUMPGNGDNTIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.237,"smiles":"CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016221079","spectrum_index":9102},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129314-29-0","exact_mass":388.146,"inchikey":"GHACVBCUANDNID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.143,"smiles":"CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016221080","spectrum_index":9103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129314-29-0","exact_mass":388.146,"inchikey":"GHACVBCUANDNID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.154,"smiles":"CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1","spectrum_id":"CCMSLIB00016221081","spectrum_index":9104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lorazepam","exact_mass":320.011,"inchikey":"DIWRORZWFLOCLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.019,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(c2ccccc2Cl)=NC1O","spectrum_id":"CCMSLIB00016221082","spectrum_index":9105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retapamulin","exact_mass":517.324,"inchikey":"STZYTFJPGGDRJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.331,"smiles":"C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016221084","spectrum_index":9106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirifibrate","exact_mass":335.092,"inchikey":"YJBIJSVYPHRVCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.1,"smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1","spectrum_id":"CCMSLIB00016221085","spectrum_index":9107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naveglitazar","exact_mass":422.17,"inchikey":"OKJHGOPITGTTIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.178,"smiles":"COC(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016221087","spectrum_index":9108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1192348-73-4","exact_mass":373.005,"inchikey":"CVBJUEIAUOTXLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.013,"smiles":"CS(=O)(=O)c1c(Cn2cc(Cl)cc(C(N)=O)c2=N)cc(Cl)cc1","spectrum_id":"CCMSLIB00016221088","spectrum_index":9109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naquotinib","exact_mass":562.338,"inchikey":"QKDCLUARMDUUKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.346,"smiles":"C=CC(=O)N1CCC(Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1","spectrum_id":"CCMSLIB00016221089","spectrum_index":9110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mafoprazine","exact_mass":401.212,"inchikey":"PHOCQBYGUQPMIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.22,"smiles":"COc1c(OCCCN2CCN(c3ccccc3F)CC2)ccc(NC(C)=O)c1","spectrum_id":"CCMSLIB00016221090","spectrum_index":9111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acorafloxacin","exact_mass":419.165,"inchikey":"VMKVDAAFMQKZJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.173,"smiles":"COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016221091","spectrum_index":9112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMICERFONT","exact_mass":404.197,"inchikey":"JFHJGXQFESYQGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.204,"smiles":"COc1cc(C)c(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)cc1","spectrum_id":"CCMSLIB00016221092","spectrum_index":9113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"122665-70-7","exact_mass":321.044,"inchikey":"ANWIGCCRMNYDJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.052,"smiles":"CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016221093","spectrum_index":9114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Botiacrine","exact_mass":340.161,"inchikey":"QXRUCDDVUMKOPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.169,"smiles":"CN(C)CCSC(=O)N1c2ccccc2C(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016221094","spectrum_index":9115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxybutynin","exact_mass":357.231,"inchikey":"XIQVNETUBQGFHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.238,"smiles":"CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016221095","spectrum_index":9116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lufenuron","exact_mass":509.978,"inchikey":"PWPJGUXAGUPAHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.985,"smiles":"O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl","spectrum_id":"CCMSLIB00016221096","spectrum_index":9117},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benazeprilat","exact_mass":396.169,"inchikey":"MADRIHWFJGRSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.159,"smiles":"O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21","spectrum_id":"CCMSLIB00016221097","spectrum_index":9118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benazeprilat","exact_mass":396.169,"inchikey":"MADRIHWFJGRSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.177,"smiles":"O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21","spectrum_id":"CCMSLIB00016221098","spectrum_index":9119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159519","exact_mass":301.038,"inchikey":"NKTAFXWATXRMNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.046,"smiles":"CCNCc1nc2c(C(=O)NC)c(Cl)cc(Cl)c2o1","spectrum_id":"CCMSLIB00016221099","spectrum_index":9120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dobupride","exact_mass":411.192,"inchikey":"BTBFXLRQGPHRGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.2,"smiles":"CCCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2OCCO2)CC1","spectrum_id":"CCMSLIB00016221100","spectrum_index":9121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161880","exact_mass":319.161,"inchikey":"HOVVTKGSYSJEIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.169,"smiles":"CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C","spectrum_id":"CCMSLIB00016221101","spectrum_index":9122},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfisoxazole acetyl","exact_mass":309.078,"inchikey":"JFNWFXVFBDDWCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.068,"smiles":"CC(=O)N(c1c(C)c(C)no1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016221102","spectrum_index":9123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apatinib","exact_mass":397.191,"inchikey":"WPEWQEMJFLWMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.199,"smiles":"N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1","spectrum_id":"CCMSLIB00016221103","spectrum_index":9124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fenbendazole","exact_mass":299.073,"inchikey":"HDDSHPAODJUKPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.081,"smiles":"COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1","spectrum_id":"CCMSLIB00016221104","spectrum_index":9125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetraethyl (5-benzoyl-2,4-dihydro-3H-pyrazol-3-ylidene)bisphosphonate","exact_mass":446.137,"inchikey":"NPLHDPAQRZJWHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.145,"smiles":"CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1","spectrum_id":"CCMSLIB00016221105","spectrum_index":9126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 579","exact_mass":441.18,"inchikey":"ZNPDAYJZIRPRFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.188,"smiles":"CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1","spectrum_id":"CCMSLIB00016221106","spectrum_index":9127},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 579","exact_mass":441.18,"inchikey":"ZNPDAYJZIRPRFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.17,"smiles":"CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1","spectrum_id":"CCMSLIB00016221107","spectrum_index":9128},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9821827","exact_mass":442.199,"inchikey":"MBIWQQVCAXTVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.189,"smiles":"CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC","spectrum_id":"CCMSLIB00016221108","spectrum_index":9129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9821827","exact_mass":442.199,"inchikey":"MBIWQQVCAXTVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.207,"smiles":"CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC","spectrum_id":"CCMSLIB00016221110","spectrum_index":9130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1192348-73-4","exact_mass":373.006,"inchikey":"CVBJUEIAUOTXLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.013,"smiles":"CS(=O)(=O)c1c(Cn2cc(Cl)cc(C(N)=O)c2=N)cc(Cl)cc1","spectrum_id":"CCMSLIB00016221111","spectrum_index":9131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ropinirole","exact_mass":260.189,"inchikey":"UHSKFQJFRQCDBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.197,"smiles":"CCCN(CCC)CCc1c2CC(=O)Nc2ccc1","spectrum_id":"CCMSLIB00016221112","spectrum_index":9132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acorafloxacin","exact_mass":419.166,"inchikey":"VMKVDAAFMQKZJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.174,"smiles":"COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016221113","spectrum_index":9133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMICERFONT","exact_mass":404.197,"inchikey":"JFHJGXQFESYQGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.204,"smiles":"COc1cc(C)c(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)cc1","spectrum_id":"CCMSLIB00016221114","spectrum_index":9134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"122665-70-7","exact_mass":321.043,"inchikey":"ANWIGCCRMNYDJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.051,"smiles":"CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016221115","spectrum_index":9135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Botiacrine","exact_mass":340.161,"inchikey":"QXRUCDDVUMKOPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.169,"smiles":"CN(C)CCSC(=O)N1c2ccccc2C(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016221116","spectrum_index":9136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1055412-47-9","exact_mass":272.071,"inchikey":"XLBQNZICMYZIQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.079,"smiles":"Cc1cc(C)c(C=C2C(=O)Nc3c2cc(Cl)cc3)[nH]1","spectrum_id":"CCMSLIB00016221117","spectrum_index":9137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benazeprilat","exact_mass":396.169,"inchikey":"MADRIHWFJGRSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.176,"smiles":"O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21","spectrum_id":"CCMSLIB00016221118","spectrum_index":9138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mafoprazine","exact_mass":401.212,"inchikey":"PHOCQBYGUQPMIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.219,"smiles":"COc1c(OCCCN2CCN(c3ccccc3F)CC2)ccc(NC(C)=O)c1","spectrum_id":"CCMSLIB00016221119","spectrum_index":9139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159519","exact_mass":301.038,"inchikey":"NKTAFXWATXRMNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.046,"smiles":"CCNCc1nc2c(C(=O)NC)c(Cl)cc(Cl)c2o1","spectrum_id":"CCMSLIB00016221121","spectrum_index":9140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dobupride","exact_mass":411.193,"inchikey":"BTBFXLRQGPHRGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.201,"smiles":"CCCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2OCCO2)CC1","spectrum_id":"CCMSLIB00016221122","spectrum_index":9141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161880","exact_mass":319.161,"inchikey":"HOVVTKGSYSJEIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.169,"smiles":"CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C","spectrum_id":"CCMSLIB00016221123","spectrum_index":9142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apatinib","exact_mass":397.19,"inchikey":"WPEWQEMJFLWMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.198,"smiles":"N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1","spectrum_id":"CCMSLIB00016221124","spectrum_index":9143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Testololactone","exact_mass":302.188,"inchikey":"CNIXJDVUMXTEKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC(=O)O2","spectrum_id":"CCMSLIB00016221125","spectrum_index":9144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetraethyl (5-benzoyl-2,4-dihydro-3H-pyrazol-3-ylidene)bisphosphonate","exact_mass":446.137,"inchikey":"NPLHDPAQRZJWHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.145,"smiles":"CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1","spectrum_id":"CCMSLIB00016221126","spectrum_index":9145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 579","exact_mass":441.18,"inchikey":"ZNPDAYJZIRPRFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.188,"smiles":"CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1","spectrum_id":"CCMSLIB00016221128","spectrum_index":9146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9821827","exact_mass":442.199,"inchikey":"MBIWQQVCAXTVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.207,"smiles":"CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC","spectrum_id":"CCMSLIB00016221129","spectrum_index":9147},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9821827","exact_mass":442.199,"inchikey":"MBIWQQVCAXTVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.189,"smiles":"CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC","spectrum_id":"CCMSLIB00016221130","spectrum_index":9148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naquotinib","exact_mass":562.349,"inchikey":"QKDCLUARMDUUKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.357,"smiles":"C=CC(=O)N1CCC(Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1","spectrum_id":"CCMSLIB00016221131","spectrum_index":9149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1192348-73-4","exact_mass":373.005,"inchikey":"CVBJUEIAUOTXLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.013,"smiles":"CS(=O)(=O)c1c(Cn2cc(Cl)cc(C(N)=O)c2=N)cc(Cl)cc1","spectrum_id":"CCMSLIB00016221132","spectrum_index":9150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naquotinib","exact_mass":562.338,"inchikey":"QKDCLUARMDUUKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.346,"smiles":"C=CC(=O)N1CCC(Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1","spectrum_id":"CCMSLIB00016221133","spectrum_index":9151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mafoprazine","exact_mass":401.212,"inchikey":"PHOCQBYGUQPMIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.219,"smiles":"COc1c(OCCCN2CCN(c3ccccc3F)CC2)ccc(NC(C)=O)c1","spectrum_id":"CCMSLIB00016221134","spectrum_index":9152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acorafloxacin","exact_mass":419.165,"inchikey":"VMKVDAAFMQKZJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.173,"smiles":"COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016221135","spectrum_index":9153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMICERFONT","exact_mass":404.196,"inchikey":"JFHJGXQFESYQGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.204,"smiles":"COc1cc(C)c(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)cc1","spectrum_id":"CCMSLIB00016221136","spectrum_index":9154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Botiacrine","exact_mass":340.161,"inchikey":"QXRUCDDVUMKOPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.169,"smiles":"CN(C)CCSC(=O)N1c2ccccc2C(C)(C)c2ccccc21","spectrum_id":"CCMSLIB00016221137","spectrum_index":9155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benazeprilat","exact_mass":396.168,"inchikey":"MADRIHWFJGRSBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.176,"smiles":"O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21","spectrum_id":"CCMSLIB00016221138","spectrum_index":9156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159519","exact_mass":301.038,"inchikey":"NKTAFXWATXRMNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.046,"smiles":"CCNCc1nc2c(C(=O)NC)c(Cl)cc(Cl)c2o1","spectrum_id":"CCMSLIB00016221139","spectrum_index":9157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dobupride","exact_mass":411.193,"inchikey":"BTBFXLRQGPHRGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.201,"smiles":"CCCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2OCCO2)CC1","spectrum_id":"CCMSLIB00016221140","spectrum_index":9158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161880","exact_mass":319.161,"inchikey":"HOVVTKGSYSJEIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.169,"smiles":"CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C","spectrum_id":"CCMSLIB00016221141","spectrum_index":9159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfisoxazole acetyl","exact_mass":309.078,"inchikey":"JFNWFXVFBDDWCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.086,"smiles":"CC(=O)N(c1c(C)c(C)no1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016221142","spectrum_index":9160},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfisoxazole acetyl","exact_mass":309.078,"inchikey":"JFNWFXVFBDDWCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.068,"smiles":"CC(=O)N(c1c(C)c(C)no1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016221143","spectrum_index":9161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apatinib","exact_mass":397.19,"inchikey":"WPEWQEMJFLWMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.198,"smiles":"N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1","spectrum_id":"CCMSLIB00016221144","spectrum_index":9162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Testololactone","exact_mass":302.188,"inchikey":"CNIXJDVUMXTEKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC(=O)O2","spectrum_id":"CCMSLIB00016221145","spectrum_index":9163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetraethyl (5-benzoyl-2,4-dihydro-3H-pyrazol-3-ylidene)bisphosphonate","exact_mass":446.137,"inchikey":"NPLHDPAQRZJWHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.145,"smiles":"CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1","spectrum_id":"CCMSLIB00016221146","spectrum_index":9164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 579","exact_mass":441.18,"inchikey":"ZNPDAYJZIRPRFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.188,"smiles":"CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1","spectrum_id":"CCMSLIB00016221147","spectrum_index":9165},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 579","exact_mass":441.18,"inchikey":"ZNPDAYJZIRPRFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.17,"smiles":"CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1","spectrum_id":"CCMSLIB00016221148","spectrum_index":9166},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9821827","exact_mass":442.199,"inchikey":"MBIWQQVCAXTVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.189,"smiles":"CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC","spectrum_id":"CCMSLIB00016221149","spectrum_index":9167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9821827","exact_mass":442.199,"inchikey":"MBIWQQVCAXTVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.207,"smiles":"CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC","spectrum_id":"CCMSLIB00016221150","spectrum_index":9168},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9821827","exact_mass":442.199,"inchikey":"MBIWQQVCAXTVRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.163,"smiles":"CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC","spectrum_id":"CCMSLIB00016221151","spectrum_index":9169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ticalopride","exact_mass":313.12,"inchikey":"OMLDMGPCWMBPAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.128,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC","spectrum_id":"CCMSLIB00016221152","spectrum_index":9170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARETHOXYCAINE","exact_mass":265.168,"inchikey":"OWWVHQUOYSPNNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"CCOc1ccc(C(=O)OCCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016221153","spectrum_index":9171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bumecaine","exact_mass":288.221,"inchikey":"VEPZOLKTNZOTTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.228,"smiles":"CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C","spectrum_id":"CCMSLIB00016221154","spectrum_index":9172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carebastine","exact_mass":499.273,"inchikey":"XGHOVGYJHWQGCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.281,"smiles":"CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016221155","spectrum_index":9173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0429","exact_mass":439.222,"inchikey":"HGFOOLONGOBCMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.23,"smiles":"COc1ncc(C(CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1","spectrum_id":"CCMSLIB00016221156","spectrum_index":9174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-15599","exact_mass":394.138,"inchikey":"WAAXKNFGOFTGLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.146,"smiles":"Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)nc1","spectrum_id":"CCMSLIB00016221157","spectrum_index":9175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL364255","exact_mass":433.237,"inchikey":"WJPYSLNVRNBWAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.245,"smiles":"NC1CCC(CNC(=O)C2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1","spectrum_id":"CCMSLIB00016221158","spectrum_index":9176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL43591","exact_mass":454.211,"inchikey":"MJRFIGQFQGLIDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.219,"smiles":"CCc1nc2c(C(=CC(=O)O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221159","spectrum_index":9177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"buspirone","exact_mass":385.248,"inchikey":"QWCRAEMEVRGPNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.256,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016221160","spectrum_index":9178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfaguanole","exact_mass":309.09,"inchikey":"IJZUQDQOAFUFJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.097,"smiles":"Cc1c(C)oc(NC(N)=NS(=O)(=O)c2ccc(N)cc2)n1","spectrum_id":"CCMSLIB00016221161","spectrum_index":9179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-16618 free base","exact_mass":344.164,"inchikey":"GDMFQEYMRVQWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.172,"smiles":"N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016221163","spectrum_index":9180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiazesim","exact_mass":326.146,"inchikey":"QJJXOEFWXSQISU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.153,"smiles":"CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21","spectrum_id":"CCMSLIB00016221165","spectrum_index":9181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-358","exact_mass":398.197,"inchikey":"LASWNZRBIPFGHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.205,"smiles":"CCc1nn2c(n1)c(CC)cn2Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221166","spectrum_index":9182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.114,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.122,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016221167","spectrum_index":9183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"biperiden","exact_mass":311.225,"inchikey":"YSXKPIUOCJLQIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.233,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2","spectrum_id":"CCMSLIB00016221168","spectrum_index":9184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"252977-51-8","exact_mass":395.188,"inchikey":"QKIWQBLNTSQOLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.196,"smiles":"CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C","spectrum_id":"CCMSLIB00016221169","spectrum_index":9185},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"151602-19-6","exact_mass":438.109,"inchikey":"ARJSFKAHCUBBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.099,"smiles":"CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016221170","spectrum_index":9186},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"151602-19-6","exact_mass":438.109,"inchikey":"ARJSFKAHCUBBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.073,"smiles":"CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016221171","spectrum_index":9187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"151602-19-6","exact_mass":438.109,"inchikey":"ARJSFKAHCUBBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.117,"smiles":"CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016221172","spectrum_index":9188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasisulam","exact_mass":412.835,"inchikey":"WWONFUQGBVOKOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.843,"smiles":"O=C(NS(=O)(=O)c1ccc(Br)s1)c1c(Cl)cc(Cl)cc1","spectrum_id":"CCMSLIB00016221173","spectrum_index":9189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"32639-99-9","exact_mass":299.153,"inchikey":"XKZLSYWCDJZTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.161,"smiles":"O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016221174","spectrum_index":9190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0686","exact_mass":486.097,"inchikey":"WZZIQHIQMWJNLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.105,"smiles":"COC(=O)c1c(-c2cc(F)c(C(C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)cc2)cccc1Cl","spectrum_id":"CCMSLIB00016221175","spectrum_index":9191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ticalopride","exact_mass":313.12,"inchikey":"OMLDMGPCWMBPAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.128,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC","spectrum_id":"CCMSLIB00016221176","spectrum_index":9192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-15599","exact_mass":394.137,"inchikey":"WAAXKNFGOFTGLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.145,"smiles":"Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)nc1","spectrum_id":"CCMSLIB00016221177","spectrum_index":9193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARETHOXYCAINE","exact_mass":265.168,"inchikey":"OWWVHQUOYSPNNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"CCOc1ccc(C(=O)OCCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016221178","spectrum_index":9194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"buspirone","exact_mass":385.249,"inchikey":"QWCRAEMEVRGPNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.256,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016221179","spectrum_index":9195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"antazoline","exact_mass":265.158,"inchikey":"REYFJDPCWQRWAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.166,"smiles":"c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016221180","spectrum_index":9196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bumecaine","exact_mass":288.22,"inchikey":"VEPZOLKTNZOTTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.228,"smiles":"CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C","spectrum_id":"CCMSLIB00016221181","spectrum_index":9197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"biperiden","exact_mass":311.225,"inchikey":"YSXKPIUOCJLQIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.233,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2","spectrum_id":"CCMSLIB00016221182","spectrum_index":9198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carebastine","exact_mass":499.271,"inchikey":"XGHOVGYJHWQGCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.279,"smiles":"CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016221183","spectrum_index":9199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0429","exact_mass":439.222,"inchikey":"HGFOOLONGOBCMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.23,"smiles":"COc1ncc(C(CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1","spectrum_id":"CCMSLIB00016221184","spectrum_index":9200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL364255","exact_mass":433.237,"inchikey":"WJPYSLNVRNBWAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.245,"smiles":"NC1CCC(CNC(=O)C2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1","spectrum_id":"CCMSLIB00016221185","spectrum_index":9201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL43591","exact_mass":454.212,"inchikey":"MJRFIGQFQGLIDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.22,"smiles":"CCc1nc2c(C(=CC(=O)O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221186","spectrum_index":9202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-16618 free base","exact_mass":344.164,"inchikey":"GDMFQEYMRVQWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.172,"smiles":"N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016221187","spectrum_index":9203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiazesim","exact_mass":326.146,"inchikey":"QJJXOEFWXSQISU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.154,"smiles":"CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21","spectrum_id":"CCMSLIB00016221189","spectrum_index":9204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-358","exact_mass":398.197,"inchikey":"LASWNZRBIPFGHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.205,"smiles":"CCc1nn2c(n1)c(CC)cn2Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221190","spectrum_index":9205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.113,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.121,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016221191","spectrum_index":9206},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.113,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.103,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016221192","spectrum_index":9207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"252977-51-8","exact_mass":395.188,"inchikey":"QKIWQBLNTSQOLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.196,"smiles":"CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C","spectrum_id":"CCMSLIB00016221195","spectrum_index":9208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"151602-19-6","exact_mass":438.109,"inchikey":"ARJSFKAHCUBBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.117,"smiles":"CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016221196","spectrum_index":9209},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"151602-19-6","exact_mass":438.109,"inchikey":"ARJSFKAHCUBBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.099,"smiles":"CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016221197","spectrum_index":9210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"32639-99-9","exact_mass":299.152,"inchikey":"XKZLSYWCDJZTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.16,"smiles":"O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016221198","spectrum_index":9211},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"32639-99-9","exact_mass":299.152,"inchikey":"XKZLSYWCDJZTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.142,"smiles":"O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016221199","spectrum_index":9212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ticalopride","exact_mass":313.12,"inchikey":"OMLDMGPCWMBPAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.127,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC","spectrum_id":"CCMSLIB00016221200","spectrum_index":9213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-15599","exact_mass":394.138,"inchikey":"WAAXKNFGOFTGLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.145,"smiles":"Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)nc1","spectrum_id":"CCMSLIB00016221201","spectrum_index":9214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARETHOXYCAINE","exact_mass":265.168,"inchikey":"OWWVHQUOYSPNNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176,"smiles":"CCOc1ccc(C(=O)OCCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016221202","spectrum_index":9215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bumecaine","exact_mass":288.22,"inchikey":"VEPZOLKTNZOTTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.228,"smiles":"CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C","spectrum_id":"CCMSLIB00016221203","spectrum_index":9216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"biperiden","exact_mass":311.225,"inchikey":"YSXKPIUOCJLQIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.233,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2","spectrum_id":"CCMSLIB00016221204","spectrum_index":9217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0429","exact_mass":439.222,"inchikey":"HGFOOLONGOBCMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.23,"smiles":"COc1ncc(C(CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1","spectrum_id":"CCMSLIB00016221205","spectrum_index":9218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL364255","exact_mass":433.237,"inchikey":"WJPYSLNVRNBWAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.245,"smiles":"NC1CCC(CNC(=O)C2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1","spectrum_id":"CCMSLIB00016221207","spectrum_index":9219},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL364255","exact_mass":433.237,"inchikey":"WJPYSLNVRNBWAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.234,"smiles":"NC1CCC(CNC(=O)C2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1","spectrum_id":"CCMSLIB00016221208","spectrum_index":9220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL43591","exact_mass":454.212,"inchikey":"MJRFIGQFQGLIDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.22,"smiles":"CCc1nc2c(C(=CC(=O)O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221209","spectrum_index":9221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"buspirone","exact_mass":385.248,"inchikey":"QWCRAEMEVRGPNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.256,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016221210","spectrum_index":9222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-16618 free base","exact_mass":344.164,"inchikey":"GDMFQEYMRVQWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.171,"smiles":"N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016221211","spectrum_index":9223},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-16618 free base","exact_mass":344.164,"inchikey":"GDMFQEYMRVQWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.153,"smiles":"N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016221212","spectrum_index":9224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiazesim","exact_mass":326.146,"inchikey":"QJJXOEFWXSQISU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.154,"smiles":"CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21","spectrum_id":"CCMSLIB00016221213","spectrum_index":9225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-358","exact_mass":398.197,"inchikey":"LASWNZRBIPFGHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.205,"smiles":"CCc1nn2c(n1)c(CC)cn2Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221214","spectrum_index":9226},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.114,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.104,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016221215","spectrum_index":9227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.114,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.122,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016221216","spectrum_index":9228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"252977-51-8","exact_mass":395.187,"inchikey":"QKIWQBLNTSQOLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.195,"smiles":"CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C","spectrum_id":"CCMSLIB00016221217","spectrum_index":9229},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"151602-19-6","exact_mass":438.109,"inchikey":"ARJSFKAHCUBBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.073,"smiles":"CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016221219","spectrum_index":9230},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"151602-19-6","exact_mass":438.109,"inchikey":"ARJSFKAHCUBBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.099,"smiles":"CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016221220","spectrum_index":9231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"151602-19-6","exact_mass":438.109,"inchikey":"ARJSFKAHCUBBQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.117,"smiles":"CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016221221","spectrum_index":9232},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"32639-99-9","exact_mass":299.151,"inchikey":"XKZLSYWCDJZTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.141,"smiles":"O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016221222","spectrum_index":9233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"32639-99-9","exact_mass":299.151,"inchikey":"XKZLSYWCDJZTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.159,"smiles":"O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016221223","spectrum_index":9234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"B254UB9ZBA","exact_mass":377.121,"inchikey":"UPROBLPRPWYJGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.129,"smiles":"O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21","spectrum_id":"CCMSLIB00016221224","spectrum_index":9235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moxaprindine","exact_mass":352.251,"inchikey":"QQGGXAOUSKREAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.259,"smiles":"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1OC","spectrum_id":"CCMSLIB00016221225","spectrum_index":9236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiopropamine","exact_mass":361.187,"inchikey":"NUWWGCMQIKROIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.195,"smiles":"c1ccc(SCCCNCCC(c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016221226","spectrum_index":9237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ranirestat","exact_mass":418.992,"inchikey":"QCVNMNYRNIMDKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.999,"smiles":"O=C1CC2(C(=O)N1)C(=O)N(Cc1c(F)cc(Br)cc1)C(=O)c1cccn12","spectrum_id":"CCMSLIB00016221227","spectrum_index":9238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MKM43J1EZW","exact_mass":509.086,"inchikey":"KGBKEIVIDHHUFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.094,"smiles":"O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2","spectrum_id":"CCMSLIB00016221228","spectrum_index":9239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130783-39-0","exact_mass":344.173,"inchikey":"MEPKHRALNXMWTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.181,"smiles":"CC(CCc1ccc(C(N)=O)cc1)NCC(O)c1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016221229","spectrum_index":9240},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130783-39-0","exact_mass":344.173,"inchikey":"MEPKHRALNXMWTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.171,"smiles":"CC(CCc1ccc(C(N)=O)cc1)NCC(O)c1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016221230","spectrum_index":9241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Noberastine","exact_mass":311.175,"inchikey":"VNIOQSAWKLOGLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.183,"smiles":"Cc1ccc(Cn2c(NC3CCNCC3)nc3c2nccc3)o1","spectrum_id":"CCMSLIB00016221231","spectrum_index":9242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyrosine kinase-IN-1","exact_mass":445.228,"inchikey":"DMQYDVBIPXAAJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.236,"smiles":"CCN1CCC(Nc2cc3c(cc2)NC(=O)C3=C(c2cc(F)ccc2)c2ncc(C)[nH]2)CC1","spectrum_id":"CCMSLIB00016221232","spectrum_index":9243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbinoxamine","exact_mass":290.119,"inchikey":"OJFSXZCBGQGRNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.126,"smiles":"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016221233","spectrum_index":9244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupatadine","exact_mass":415.182,"inchikey":"WUZYKBABMWJHDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.19,"smiles":"Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1","spectrum_id":"CCMSLIB00016221234","spectrum_index":9245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zosuquidar","exact_mass":527.239,"inchikey":"IHOVFYSQUDPMCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.246,"smiles":"OC(COc1c2cccnc2ccc1)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1","spectrum_id":"CCMSLIB00016221235","spectrum_index":9246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-amino-N-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoquinoline-5-carboxamide","exact_mass":464.147,"inchikey":"SZACTJFIRDPPRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.155,"smiles":"Cc1c(NC(=O)c2c3ccnc(N)c3ccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016221236","spectrum_index":9247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tilapertin","exact_mass":378.156,"inchikey":"MDLQJNCGZVDZFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.164,"smiles":"O=C(O)CN1CCN(C(c2ccccc2)c2cc(C(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016221237","spectrum_index":9248},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefditoren pivoxil","exact_mass":620.118,"inchikey":"AFZFFLVORLEPPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":643.107,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016221238","spectrum_index":9249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefditoren pivoxil","exact_mass":620.118,"inchikey":"AFZFFLVORLEPPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":621.125,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016221239","spectrum_index":9250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nebentan","exact_mass":491.127,"inchikey":"LONWRQOYFPYMQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.134,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC","spectrum_id":"CCMSLIB00016221240","spectrum_index":9251},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nebentan","exact_mass":491.127,"inchikey":"LONWRQOYFPYMQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.116,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC","spectrum_id":"CCMSLIB00016221241","spectrum_index":9252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itameline","exact_mass":294.077,"inchikey":"CTVQNEVLCGSTKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.084,"smiles":"CON=CC1=CCCN(C(=O)Oc2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016221242","spectrum_index":9253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162458","exact_mass":554.216,"inchikey":"YITRWOBFOQPHCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.224,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1","spectrum_id":"CCMSLIB00016221243","spectrum_index":9254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIMOBESONE","exact_mass":408.177,"inchikey":"LNGNTCFORRWFSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.185,"smiles":"CSC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016221244","spectrum_index":9255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Noberastine","exact_mass":311.174,"inchikey":"VNIOQSAWKLOGLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.182,"smiles":"Cc1ccc(Cn2c(NC3CCNCC3)nc3c2nccc3)o1","spectrum_id":"CCMSLIB00016221245","spectrum_index":9256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbinoxamine","exact_mass":290.119,"inchikey":"OJFSXZCBGQGRNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.127,"smiles":"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016221246","spectrum_index":9257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"B254UB9ZBA","exact_mass":377.121,"inchikey":"UPROBLPRPWYJGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.129,"smiles":"O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21","spectrum_id":"CCMSLIB00016221247","spectrum_index":9258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moxaprindine","exact_mass":352.252,"inchikey":"QQGGXAOUSKREAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.259,"smiles":"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1OC","spectrum_id":"CCMSLIB00016221248","spectrum_index":9259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zosuquidar","exact_mass":527.238,"inchikey":"IHOVFYSQUDPMCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.246,"smiles":"OC(COc1c2cccnc2ccc1)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1","spectrum_id":"CCMSLIB00016221249","spectrum_index":9260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefditoren pivoxil","exact_mass":620.117,"inchikey":"AFZFFLVORLEPPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":621.125,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016221250","spectrum_index":9261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiopropamine","exact_mass":361.187,"inchikey":"NUWWGCMQIKROIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.195,"smiles":"c1ccc(SCCCNCCC(c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016221251","spectrum_index":9262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Itameline","exact_mass":294.078,"inchikey":"CTVQNEVLCGSTKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.085,"smiles":"CON=CC1=CCCN(C(=O)Oc2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016221252","spectrum_index":9263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MKM43J1EZW","exact_mass":509.085,"inchikey":"KGBKEIVIDHHUFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.093,"smiles":"O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2","spectrum_id":"CCMSLIB00016221253","spectrum_index":9264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130783-39-0","exact_mass":344.174,"inchikey":"MEPKHRALNXMWTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.182,"smiles":"CC(CCc1ccc(C(N)=O)cc1)NCC(O)c1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016221254","spectrum_index":9265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyrosine kinase-IN-1","exact_mass":445.227,"inchikey":"DMQYDVBIPXAAJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.235,"smiles":"CCN1CCC(Nc2cc3c(cc2)NC(=O)C3=C(c2cc(F)ccc2)c2ncc(C)[nH]2)CC1","spectrum_id":"CCMSLIB00016221255","spectrum_index":9266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupatadine","exact_mass":415.182,"inchikey":"WUZYKBABMWJHDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.19,"smiles":"Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1","spectrum_id":"CCMSLIB00016221256","spectrum_index":9267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-amino-N-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoquinoline-5-carboxamide","exact_mass":464.146,"inchikey":"SZACTJFIRDPPRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.154,"smiles":"Cc1c(NC(=O)c2c3ccnc(N)c3ccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016221257","spectrum_index":9268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tilapertin","exact_mass":378.155,"inchikey":"MDLQJNCGZVDZFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.163,"smiles":"O=C(O)CN1CCN(C(c2ccccc2)c2cc(C(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016221258","spectrum_index":9269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nebentan","exact_mass":491.126,"inchikey":"LONWRQOYFPYMQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.134,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC","spectrum_id":"CCMSLIB00016221260","spectrum_index":9270},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nebentan","exact_mass":491.126,"inchikey":"LONWRQOYFPYMQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.116,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC","spectrum_id":"CCMSLIB00016221261","spectrum_index":9271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162458","exact_mass":554.216,"inchikey":"YITRWOBFOQPHCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.223,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1","spectrum_id":"CCMSLIB00016221262","spectrum_index":9272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIMOBESONE","exact_mass":408.176,"inchikey":"LNGNTCFORRWFSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.184,"smiles":"CSC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016221263","spectrum_index":9273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130783-39-0","exact_mass":344.173,"inchikey":"MEPKHRALNXMWTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.181,"smiles":"CC(CCc1ccc(C(N)=O)cc1)NCC(O)c1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016221264","spectrum_index":9274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Noberastine","exact_mass":311.175,"inchikey":"VNIOQSAWKLOGLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.183,"smiles":"Cc1ccc(Cn2c(NC3CCNCC3)nc3c2nccc3)o1","spectrum_id":"CCMSLIB00016221265","spectrum_index":9275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyrosine kinase-IN-1","exact_mass":445.228,"inchikey":"DMQYDVBIPXAAJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.236,"smiles":"CCN1CCC(Nc2cc3c(cc2)NC(=O)C3=C(c2cc(F)ccc2)c2ncc(C)[nH]2)CC1","spectrum_id":"CCMSLIB00016221266","spectrum_index":9276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupatadine","exact_mass":415.181,"inchikey":"WUZYKBABMWJHDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.189,"smiles":"Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1","spectrum_id":"CCMSLIB00016221267","spectrum_index":9277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"B254UB9ZBA","exact_mass":377.121,"inchikey":"UPROBLPRPWYJGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.129,"smiles":"O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21","spectrum_id":"CCMSLIB00016221268","spectrum_index":9278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moxaprindine","exact_mass":352.252,"inchikey":"QQGGXAOUSKREAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.26,"smiles":"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1OC","spectrum_id":"CCMSLIB00016221269","spectrum_index":9279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zosuquidar","exact_mass":527.239,"inchikey":"IHOVFYSQUDPMCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.247,"smiles":"OC(COc1c2cccnc2ccc1)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1","spectrum_id":"CCMSLIB00016221270","spectrum_index":9280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tilapertin","exact_mass":378.156,"inchikey":"MDLQJNCGZVDZFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.164,"smiles":"O=C(O)CN1CCN(C(c2ccccc2)c2cc(C(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016221271","spectrum_index":9281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiopropamine","exact_mass":361.187,"inchikey":"NUWWGCMQIKROIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.195,"smiles":"c1ccc(SCCCNCCC(c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016221272","spectrum_index":9282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162458","exact_mass":554.215,"inchikey":"YITRWOBFOQPHCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.223,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1","spectrum_id":"CCMSLIB00016221273","spectrum_index":9283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MKM43J1EZW","exact_mass":509.086,"inchikey":"KGBKEIVIDHHUFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.094,"smiles":"O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2","spectrum_id":"CCMSLIB00016221274","spectrum_index":9284},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(2-dimethylaminoethyl)-1-(3,4,5-trimethoxyphenyl)urea","exact_mass":297.169,"inchikey":"RHXUHAVACBNNSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.159,"smiles":"COc1cc(N(CCN(C)C)C(N)=O)cc(OC)c1OC","spectrum_id":"CCMSLIB00016221275","spectrum_index":9285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbinoxamine","exact_mass":290.119,"inchikey":"OJFSXZCBGQGRNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.127,"smiles":"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016221276","spectrum_index":9286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-amino-N-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoquinoline-5-carboxamide","exact_mass":464.147,"inchikey":"SZACTJFIRDPPRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.155,"smiles":"Cc1c(NC(=O)c2c3ccnc(N)c3ccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016221277","spectrum_index":9287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nebentan","exact_mass":491.127,"inchikey":"LONWRQOYFPYMQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.134,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC","spectrum_id":"CCMSLIB00016221278","spectrum_index":9288},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nebentan","exact_mass":491.127,"inchikey":"LONWRQOYFPYMQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.116,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC","spectrum_id":"CCMSLIB00016221279","spectrum_index":9289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Topixantrone","exact_mass":394.211,"inchikey":"ZHAKYGFJVGCOAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.219,"smiles":"CN(C)CCNc1c2C(=O)c3c(cncc3)-c3nn(CCNCCO)c(c32)cc1","spectrum_id":"CCMSLIB00016221280","spectrum_index":9290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mizolastine","exact_mass":432.207,"inchikey":"PVLJETXTTWAYEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.215,"smiles":"CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016221281","spectrum_index":9291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parconazole","exact_mass":366.054,"inchikey":"SWKACZZMDOWWGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.062,"smiles":"C#CCOCC1COC(Cn2ccnc2)(c2c(Cl)cc(Cl)cc2)O1","spectrum_id":"CCMSLIB00016221282","spectrum_index":9292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL369635","exact_mass":611.297,"inchikey":"BRXOSTDCWWZMCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":612.305,"smiles":"Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)cc1","spectrum_id":"CCMSLIB00016221283","spectrum_index":9293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-4877","exact_mass":503.236,"inchikey":"SMFXSYMLJDHGIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.244,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2nc3c(c(C)ns3)c(=O)n2Cc2ccccc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016221284","spectrum_index":9294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"280571-30-4","exact_mass":313.086,"inchikey":"HFHDGHOGHWXXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.094,"smiles":"O=C(C=C(O)c1ncn[nH]1)c1ccc(Cc2ccc(F)cc2)o1","spectrum_id":"CCMSLIB00016221285","spectrum_index":9295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OCLACITINIB","exact_mass":337.158,"inchikey":"HJWLJNBZVZDLAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.166,"smiles":"CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1","spectrum_id":"CCMSLIB00016221286","spectrum_index":9296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"313489-71-3","exact_mass":459.264,"inchikey":"VYNKVNDKAOGAAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.271,"smiles":"CN1CCC(N2CCN(C(=O)C(NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1","spectrum_id":"CCMSLIB00016221287","spectrum_index":9297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivavotinib","exact_mass":344.176,"inchikey":"MJHOMTRKVMKCNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.184,"smiles":"Cn1cc(-c2nc(NC3CCCCC3N)c(F)c3c2C(=O)NC3)cn1","spectrum_id":"CCMSLIB00016221288","spectrum_index":9298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teoprolol","exact_mass":454.233,"inchikey":"HITMZSXZYGLDCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.241,"smiles":"Cc1cc2c(cccc2OCC(O)CNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)[nH]1","spectrum_id":"CCMSLIB00016221289","spectrum_index":9299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BP-14979","exact_mass":398.268,"inchikey":"PLMAPPWZOQMTBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.276,"smiles":"COCCC(=O)NC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1","spectrum_id":"CCMSLIB00016221290","spectrum_index":9300},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.184,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.174,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016221291","spectrum_index":9301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.184,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.192,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016221292","spectrum_index":9302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PRX-08066","exact_mass":401.088,"inchikey":"IENZFHBNCRQMNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.096,"smiles":"N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1","spectrum_id":"CCMSLIB00016221293","spectrum_index":9303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GR 159897","exact_mass":414.178,"inchikey":"BANYJBHWTOJQDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.186,"smiles":"COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1","spectrum_id":"CCMSLIB00016221294","spectrum_index":9304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1365267-27-1","exact_mass":546.135,"inchikey":"ONPGOSVDVDPBCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.143,"smiles":"CC(Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl","spectrum_id":"CCMSLIB00016221295","spectrum_index":9305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clausenamide","exact_mass":297.137,"inchikey":"WGYGSZOQGYRGIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.145,"smiles":"CN1C(=O)C(O)C(c2ccccc2)C1C(O)c1ccccc1","spectrum_id":"CCMSLIB00016221296","spectrum_index":9306},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"796069-97-1","exact_mass":443.157,"inchikey":"ZZZJRULMCGMYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.146,"smiles":"Cc1c(NC(=O)c2c(C)n(-c3c(C(F)(F)F)cccn3)nc2)cc(C(=O)NC2CC2)cc1","spectrum_id":"CCMSLIB00016221297","spectrum_index":9307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"796069-97-1","exact_mass":443.157,"inchikey":"ZZZJRULMCGMYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.165,"smiles":"Cc1c(NC(=O)c2c(C)n(-c3c(C(F)(F)F)cccn3)nc2)cc(C(=O)NC2CC2)cc1","spectrum_id":"CCMSLIB00016221298","spectrum_index":9308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enzastaurin","exact_mass":515.232,"inchikey":"AXRCEOKUDYDWLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.24,"smiles":"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016221300","spectrum_index":9309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209984-68-9","exact_mass":409.2,"inchikey":"JURYTIUJMYPBNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.208,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016221301","spectrum_index":9310},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209984-68-9","exact_mass":409.2,"inchikey":"JURYTIUJMYPBNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.19,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016221303","spectrum_index":9311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-34826","exact_mass":498.237,"inchikey":"GWLFRMJMKXSMSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.245,"smiles":"CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1","spectrum_id":"CCMSLIB00016221304","spectrum_index":9312},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-34826","exact_mass":498.237,"inchikey":"GWLFRMJMKXSMSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.227,"smiles":"CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1","spectrum_id":"CCMSLIB00016221305","spectrum_index":9313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emivirine","exact_mass":302.163,"inchikey":"MLILORUFDVLTSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.171,"smiles":"CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016221306","spectrum_index":9314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICG-001","exact_mass":548.243,"inchikey":"HQWTUOLCGKIECB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.25,"smiles":"O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12","spectrum_id":"CCMSLIB00016221307","spectrum_index":9315},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliamilide","exact_mass":491.221,"inchikey":"MQQJZPWSYVPWPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.211,"smiles":"COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1","spectrum_id":"CCMSLIB00016221309","spectrum_index":9316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliamilide","exact_mass":491.221,"inchikey":"MQQJZPWSYVPWPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.229,"smiles":"COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1","spectrum_id":"CCMSLIB00016221310","spectrum_index":9317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AS-35","exact_mass":420.154,"inchikey":"RVRGDCZGEKSIRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.162,"smiles":"CCCc1c(OCc2cccn3c(=O)c(-c4n[nH]nn4)cnc23)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016221311","spectrum_index":9318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibenzothioline","exact_mass":637.156,"inchikey":"ZMRSCEGEIMGQPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":638.164,"smiles":"CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016221312","spectrum_index":9319},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibenzothioline","exact_mass":637.156,"inchikey":"ZMRSCEGEIMGQPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":660.146,"smiles":"CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016221313","spectrum_index":9320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162768","exact_mass":473.137,"inchikey":"WEJAUOOBYLNCBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.145,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C#N)cc3)n2)CC1","spectrum_id":"CCMSLIB00016221314","spectrum_index":9321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL471897","exact_mass":514.168,"inchikey":"LGGPZDRLTDGYSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.176,"smiles":"Cc1cc(OCP2(=O)OCCC(c3cc(Cl)ccc3)O2)cc(C)c1Cc1cc(C(C)C)c(O)cc1","spectrum_id":"CCMSLIB00016221315","spectrum_index":9322},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butixocort 21-propionate","exact_mass":504.255,"inchikey":"CDKNUFNIFGPFSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.245,"smiles":"CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016221316","spectrum_index":9323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butixocort 21-propionate","exact_mass":504.255,"inchikey":"CDKNUFNIFGPFSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.263,"smiles":"CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016221317","spectrum_index":9324},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163207","exact_mass":427.177,"inchikey":"APDGRKFNSUBDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.167,"smiles":"CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016221318","spectrum_index":9325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163207","exact_mass":427.177,"inchikey":"APDGRKFNSUBDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.185,"smiles":"CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016221319","spectrum_index":9326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivavotinib","exact_mass":344.176,"inchikey":"MJHOMTRKVMKCNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.184,"smiles":"Cn1cc(-c2nc(NC3CCCCC3N)c(F)c3c2C(=O)NC3)cn1","spectrum_id":"CCMSLIB00016221320","spectrum_index":9327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.185,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.193,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016221321","spectrum_index":9328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mizolastine","exact_mass":432.207,"inchikey":"PVLJETXTTWAYEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.215,"smiles":"CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016221322","spectrum_index":9329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1365267-27-1","exact_mass":546.136,"inchikey":"ONPGOSVDVDPBCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.144,"smiles":"CC(Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl","spectrum_id":"CCMSLIB00016221323","spectrum_index":9330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parconazole","exact_mass":366.054,"inchikey":"SWKACZZMDOWWGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.062,"smiles":"C#CCOCC1COC(Cn2ccnc2)(c2c(Cl)cc(Cl)cc2)O1","spectrum_id":"CCMSLIB00016221324","spectrum_index":9331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enzastaurin","exact_mass":515.232,"inchikey":"AXRCEOKUDYDWLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.24,"smiles":"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016221325","spectrum_index":9332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL369635","exact_mass":611.297,"inchikey":"BRXOSTDCWWZMCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":612.305,"smiles":"Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)cc1","spectrum_id":"CCMSLIB00016221326","spectrum_index":9333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-4877","exact_mass":503.236,"inchikey":"SMFXSYMLJDHGIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.244,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2nc3c(c(C)ns3)c(=O)n2Cc2ccccc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016221327","spectrum_index":9334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163042","exact_mass":587.129,"inchikey":"JFDLNUJXNUDPKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.137,"smiles":"CCOC(=O)Cc1cc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C#N)cc3)cc(C(=O)NC(C)(C)C)cc2)cc1F","spectrum_id":"CCMSLIB00016221328","spectrum_index":9335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OCLACITINIB","exact_mass":337.157,"inchikey":"HJWLJNBZVZDLAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.165,"smiles":"CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1","spectrum_id":"CCMSLIB00016221329","spectrum_index":9336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"313489-71-3","exact_mass":459.264,"inchikey":"VYNKVNDKAOGAAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.272,"smiles":"CN1CCC(N2CCN(C(=O)C(NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1","spectrum_id":"CCMSLIB00016221330","spectrum_index":9337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teoprolol","exact_mass":454.233,"inchikey":"HITMZSXZYGLDCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.241,"smiles":"Cc1cc2c(cccc2OCC(O)CNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)[nH]1","spectrum_id":"CCMSLIB00016221331","spectrum_index":9338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BP-14979","exact_mass":398.268,"inchikey":"PLMAPPWZOQMTBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.276,"smiles":"COCCC(=O)NC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1","spectrum_id":"CCMSLIB00016221333","spectrum_index":9339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GR 159897","exact_mass":414.178,"inchikey":"BANYJBHWTOJQDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.185,"smiles":"COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1","spectrum_id":"CCMSLIB00016221334","spectrum_index":9340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clausenamide","exact_mass":297.136,"inchikey":"WGYGSZOQGYRGIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.144,"smiles":"CN1C(=O)C(O)C(c2ccccc2)C1C(O)c1ccccc1","spectrum_id":"CCMSLIB00016221335","spectrum_index":9341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"796069-97-1","exact_mass":443.157,"inchikey":"ZZZJRULMCGMYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.165,"smiles":"Cc1c(NC(=O)c2c(C)n(-c3c(C(F)(F)F)cccn3)nc2)cc(C(=O)NC2CC2)cc1","spectrum_id":"CCMSLIB00016221336","spectrum_index":9342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209984-68-9","exact_mass":409.2,"inchikey":"JURYTIUJMYPBNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.208,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016221337","spectrum_index":9343},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-34826","exact_mass":498.237,"inchikey":"GWLFRMJMKXSMSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.227,"smiles":"CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1","spectrum_id":"CCMSLIB00016221338","spectrum_index":9344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-34826","exact_mass":498.237,"inchikey":"GWLFRMJMKXSMSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.245,"smiles":"CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1","spectrum_id":"CCMSLIB00016221339","spectrum_index":9345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emivirine","exact_mass":302.163,"inchikey":"MLILORUFDVLTSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.171,"smiles":"CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016221340","spectrum_index":9346},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICG-001","exact_mass":548.242,"inchikey":"HQWTUOLCGKIECB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.232,"smiles":"O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12","spectrum_id":"CCMSLIB00016221341","spectrum_index":9347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICG-001","exact_mass":548.242,"inchikey":"HQWTUOLCGKIECB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.25,"smiles":"O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12","spectrum_id":"CCMSLIB00016221342","spectrum_index":9348},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliamilide","exact_mass":491.22,"inchikey":"MQQJZPWSYVPWPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.21,"smiles":"COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1","spectrum_id":"CCMSLIB00016221343","spectrum_index":9349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gliamilide","exact_mass":491.22,"inchikey":"MQQJZPWSYVPWPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.228,"smiles":"COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1","spectrum_id":"CCMSLIB00016221344","spectrum_index":9350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AS-35","exact_mass":420.154,"inchikey":"RVRGDCZGEKSIRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.162,"smiles":"CCCc1c(OCc2cccn3c(=O)c(-c4n[nH]nn4)cnc23)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016221345","spectrum_index":9351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibenzothioline","exact_mass":637.156,"inchikey":"ZMRSCEGEIMGQPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":638.163,"smiles":"CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016221346","spectrum_index":9352},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibenzothioline","exact_mass":637.156,"inchikey":"ZMRSCEGEIMGQPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":660.145,"smiles":"CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016221347","spectrum_index":9353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162768","exact_mass":473.137,"inchikey":"WEJAUOOBYLNCBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.145,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C#N)cc3)n2)CC1","spectrum_id":"CCMSLIB00016221348","spectrum_index":9354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL471897","exact_mass":514.167,"inchikey":"LGGPZDRLTDGYSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.175,"smiles":"Cc1cc(OCP2(=O)OCCC(c3cc(Cl)ccc3)O2)cc(C)c1Cc1cc(C(C)C)c(O)cc1","spectrum_id":"CCMSLIB00016221349","spectrum_index":9355},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butixocort 21-propionate","exact_mass":504.255,"inchikey":"CDKNUFNIFGPFSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.245,"smiles":"CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016221350","spectrum_index":9356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butixocort 21-propionate","exact_mass":504.255,"inchikey":"CDKNUFNIFGPFSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.263,"smiles":"CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016221351","spectrum_index":9357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163207","exact_mass":427.179,"inchikey":"APDGRKFNSUBDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.187,"smiles":"CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016221352","spectrum_index":9358},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163207","exact_mass":427.179,"inchikey":"APDGRKFNSUBDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.169,"smiles":"CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016221353","spectrum_index":9359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mivavotinib","exact_mass":344.176,"inchikey":"MJHOMTRKVMKCNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.184,"smiles":"Cn1cc(-c2nc(NC3CCCCC3N)c(F)c3c2C(=O)NC3)cn1","spectrum_id":"CCMSLIB00016221354","spectrum_index":9360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mizolastine","exact_mass":432.207,"inchikey":"PVLJETXTTWAYEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.215,"smiles":"CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016221355","spectrum_index":9361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1365267-27-1","exact_mass":546.135,"inchikey":"ONPGOSVDVDPBCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.143,"smiles":"CC(Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl","spectrum_id":"CCMSLIB00016221356","spectrum_index":9362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parconazole","exact_mass":366.054,"inchikey":"SWKACZZMDOWWGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.062,"smiles":"C#CCOCC1COC(Cn2ccnc2)(c2c(Cl)cc(Cl)cc2)O1","spectrum_id":"CCMSLIB00016221357","spectrum_index":9363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL369635","exact_mass":611.296,"inchikey":"BRXOSTDCWWZMCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":612.304,"smiles":"Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)cc1","spectrum_id":"CCMSLIB00016221358","spectrum_index":9364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-4877","exact_mass":503.236,"inchikey":"SMFXSYMLJDHGIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.244,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2nc3c(c(C)ns3)c(=O)n2Cc2ccccc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016221359","spectrum_index":9365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OCLACITINIB","exact_mass":337.158,"inchikey":"HJWLJNBZVZDLAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.165,"smiles":"CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1","spectrum_id":"CCMSLIB00016221360","spectrum_index":9366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"313489-71-3","exact_mass":459.263,"inchikey":"VYNKVNDKAOGAAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.271,"smiles":"CN1CCC(N2CCN(C(=O)C(NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1","spectrum_id":"CCMSLIB00016221361","spectrum_index":9367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teoprolol","exact_mass":454.232,"inchikey":"HITMZSXZYGLDCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.24,"smiles":"Cc1cc2c(cccc2OCC(O)CNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)[nH]1","spectrum_id":"CCMSLIB00016221362","spectrum_index":9368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BP-14979","exact_mass":398.268,"inchikey":"PLMAPPWZOQMTBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.276,"smiles":"COCCC(=O)NC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1","spectrum_id":"CCMSLIB00016221363","spectrum_index":9369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"93750-14-2","exact_mass":398.185,"inchikey":"BZAQSBHYQKDSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.193,"smiles":"COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016221366","spectrum_index":9370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GR 159897","exact_mass":414.177,"inchikey":"BANYJBHWTOJQDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.185,"smiles":"COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1","spectrum_id":"CCMSLIB00016221367","spectrum_index":9371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clausenamide","exact_mass":297.136,"inchikey":"WGYGSZOQGYRGIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.144,"smiles":"CN1C(=O)C(O)C(c2ccccc2)C1C(O)c1ccccc1","spectrum_id":"CCMSLIB00016221368","spectrum_index":9372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"796069-97-1","exact_mass":443.157,"inchikey":"ZZZJRULMCGMYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.165,"smiles":"Cc1c(NC(=O)c2c(C)n(-c3c(C(F)(F)F)cccn3)nc2)cc(C(=O)NC2CC2)cc1","spectrum_id":"CCMSLIB00016221369","spectrum_index":9373},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enzastaurin","exact_mass":515.232,"inchikey":"AXRCEOKUDYDWLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.221,"smiles":"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016221370","spectrum_index":9374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enzastaurin","exact_mass":515.232,"inchikey":"AXRCEOKUDYDWLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.239,"smiles":"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016221371","spectrum_index":9375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209984-68-9","exact_mass":409.2,"inchikey":"JURYTIUJMYPBNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.208,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016221372","spectrum_index":9376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-34826","exact_mass":498.237,"inchikey":"GWLFRMJMKXSMSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.245,"smiles":"CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1","spectrum_id":"CCMSLIB00016221373","spectrum_index":9377},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-34826","exact_mass":498.237,"inchikey":"GWLFRMJMKXSMSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.227,"smiles":"CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1","spectrum_id":"CCMSLIB00016221374","spectrum_index":9378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emivirine","exact_mass":302.163,"inchikey":"MLILORUFDVLTSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.171,"smiles":"CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016221375","spectrum_index":9379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICG-001","exact_mass":548.243,"inchikey":"HQWTUOLCGKIECB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.25,"smiles":"O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12","spectrum_id":"CCMSLIB00016221376","spectrum_index":9380},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ICG-001","exact_mass":548.241,"inchikey":"HQWTUOLCGKIECB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.231,"smiles":"O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12","spectrum_id":"CCMSLIB00016221377","spectrum_index":9381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AS-35","exact_mass":420.153,"inchikey":"RVRGDCZGEKSIRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.161,"smiles":"CCCc1c(OCc2cccn3c(=O)c(-c4n[nH]nn4)cnc23)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016221378","spectrum_index":9382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibenzothioline","exact_mass":637.157,"inchikey":"ZMRSCEGEIMGQPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":638.165,"smiles":"CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016221379","spectrum_index":9383},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibenzothioline","exact_mass":637.157,"inchikey":"ZMRSCEGEIMGQPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":660.146,"smiles":"CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1","spectrum_id":"CCMSLIB00016221380","spectrum_index":9384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162768","exact_mass":473.137,"inchikey":"WEJAUOOBYLNCBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.145,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C#N)cc3)n2)CC1","spectrum_id":"CCMSLIB00016221381","spectrum_index":9385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL471897","exact_mass":514.167,"inchikey":"LGGPZDRLTDGYSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.175,"smiles":"Cc1cc(OCP2(=O)OCCC(c3cc(Cl)ccc3)O2)cc(C)c1Cc1cc(C(C)C)c(O)cc1","spectrum_id":"CCMSLIB00016221382","spectrum_index":9386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butixocort 21-propionate","exact_mass":504.256,"inchikey":"CDKNUFNIFGPFSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.264,"smiles":"CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016221383","spectrum_index":9387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163207","exact_mass":427.178,"inchikey":"APDGRKFNSUBDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.186,"smiles":"CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016221384","spectrum_index":9388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pilsicainide","exact_mass":272.189,"inchikey":"BCQTVJKBTWGHCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.197,"smiles":"Cc1c(NC(=O)CC23CCCN2CCC3)c(C)ccc1","spectrum_id":"CCMSLIB00016221385","spectrum_index":9389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eszopiclone","exact_mass":388.105,"inchikey":"GBBSUAFBMRNDJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.113,"smiles":"CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ncc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016221386","spectrum_index":9390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLINAFLOXACIN","exact_mass":365.095,"inchikey":"QGPKADBNRMWEQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.103,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1","spectrum_id":"CCMSLIB00016221387","spectrum_index":9391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"179420-17-8","exact_mass":393.152,"inchikey":"VPTONMHDLLMOOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.159,"smiles":"Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1","spectrum_id":"CCMSLIB00016221388","spectrum_index":9392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Grapiprant","exact_mass":491.199,"inchikey":"HZVLFTCYCLXTGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.207,"smiles":"CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1","spectrum_id":"CCMSLIB00016221389","spectrum_index":9393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butalamine","exact_mass":316.227,"inchikey":"VYWQZAARVNRSTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.234,"smiles":"CCCCN(CCCC)CCNc1nc(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016221390","spectrum_index":9394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nizatidine","exact_mass":331.115,"inchikey":"SGXXNSQHWDMGGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.123,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1","spectrum_id":"CCMSLIB00016221392","spectrum_index":9395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OICR-9429","exact_mass":555.245,"inchikey":"DJOVLOYCGXNVPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.253,"smiles":"CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1","spectrum_id":"CCMSLIB00016221393","spectrum_index":9396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161495","exact_mass":317.162,"inchikey":"WHAUNCTVVNUUIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.17,"smiles":"COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1","spectrum_id":"CCMSLIB00016221394","spectrum_index":9397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-10-Hydroxynortriptyline","exact_mass":279.163,"inchikey":"VAGXZGJKNUNLHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.171,"smiles":"CNCCC=C1c2ccccc2CC(O)c2ccccc12","spectrum_id":"CCMSLIB00016221395","spectrum_index":9398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHENOL RED","exact_mass":354.056,"inchikey":"BELBBZDIHDAJOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.064,"smiles":"O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016221396","spectrum_index":9399},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMD 57445","exact_mass":426.18,"inchikey":"NINYZUDVKTUKIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.17,"smiles":"COc1ccc(N2CC(CN3CCC(O)(c4cc5c(cc4)OCO5)CC3)OC2=O)cc1","spectrum_id":"CCMSLIB00016221397","spectrum_index":9400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefetrizole","exact_mass":437.029,"inchikey":"UQWYUAURRDNBKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.036,"smiles":"O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CSC12","spectrum_id":"CCMSLIB00016221398","spectrum_index":9401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halopemide","exact_mass":416.142,"inchikey":"NBHPRWLFLUBAIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.15,"smiles":"O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016221399","spectrum_index":9402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC323","exact_mass":383.131,"inchikey":"UWOSBTBFQCNRFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.139,"smiles":"CSCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016221402","spectrum_index":9403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rhodamine 123 free base","exact_mass":344.117,"inchikey":"FCGVBHISQBBIQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.124,"smiles":"COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2","spectrum_id":"CCMSLIB00016221403","spectrum_index":9404},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-384","exact_mass":493.267,"inchikey":"CLHMYBJIOZXCEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.257,"smiles":"CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1","spectrum_id":"CCMSLIB00016221404","spectrum_index":9405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-384","exact_mass":493.267,"inchikey":"CLHMYBJIOZXCEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.275,"smiles":"CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1","spectrum_id":"CCMSLIB00016221405","spectrum_index":9406},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mibefradil","exact_mass":495.29,"inchikey":"HBNPJJILLOYFJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.28,"smiles":"COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C","spectrum_id":"CCMSLIB00016221406","spectrum_index":9407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mibefradil","exact_mass":495.29,"inchikey":"HBNPJJILLOYFJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.298,"smiles":"COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C","spectrum_id":"CCMSLIB00016221407","spectrum_index":9408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiphenamil","exact_mass":327.166,"inchikey":"WHLUQAYNVOGZST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.174,"smiles":"CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016221408","spectrum_index":9409},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC 19220","exact_mass":331.072,"inchikey":"KNURFLJTOUGOOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.062,"smiles":"CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016221409","spectrum_index":9410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC 19220","exact_mass":331.072,"inchikey":"KNURFLJTOUGOOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.08,"smiles":"CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016221410","spectrum_index":9411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162854","exact_mass":455.186,"inchikey":"GNKOPHSJAXJTSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.194,"smiles":"COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016221412","spectrum_index":9412},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162854","exact_mass":455.186,"inchikey":"GNKOPHSJAXJTSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.15,"smiles":"COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016221413","spectrum_index":9413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"101619-11-8","exact_mass":512.267,"inchikey":"JQBGXQUXDFQQNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.275,"smiles":"COc1c(O)ccc(C=CC=CC(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1","spectrum_id":"CCMSLIB00016221414","spectrum_index":9414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epsiprantel","exact_mass":326.2,"inchikey":"LGUDKOQUWIHXOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016221415","spectrum_index":9415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK1292263","exact_mass":456.183,"inchikey":"AYJRTVVIBJSSKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.191,"smiles":"CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1","spectrum_id":"CCMSLIB00016221416","spectrum_index":9416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MSQ4Y6W7VA","exact_mass":537.382,"inchikey":"ZVCROHONSVCKKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.39,"smiles":"CCCCCCCCCCCC(=O)OC1CC(CCOc2ccccc2CCc2cc(OC)ccc2)N(C)C1","spectrum_id":"CCMSLIB00016221417","spectrum_index":9417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eszopiclone","exact_mass":388.105,"inchikey":"GBBSUAFBMRNDJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.113,"smiles":"CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ncc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016221418","spectrum_index":9418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLINAFLOXACIN","exact_mass":365.094,"inchikey":"QGPKADBNRMWEQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.102,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1","spectrum_id":"CCMSLIB00016221419","spectrum_index":9419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"179420-17-8","exact_mass":393.152,"inchikey":"VPTONMHDLLMOOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.16,"smiles":"Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1","spectrum_id":"CCMSLIB00016221420","spectrum_index":9420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefetrizole","exact_mass":437.029,"inchikey":"UQWYUAURRDNBKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.037,"smiles":"O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CSC12","spectrum_id":"CCMSLIB00016221421","spectrum_index":9421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rhodamine 123 free base","exact_mass":344.117,"inchikey":"FCGVBHISQBBIQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.124,"smiles":"COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2","spectrum_id":"CCMSLIB00016221422","spectrum_index":9422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Grapiprant","exact_mass":491.2,"inchikey":"HZVLFTCYCLXTGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.208,"smiles":"CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1","spectrum_id":"CCMSLIB00016221423","spectrum_index":9423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butalamine","exact_mass":316.227,"inchikey":"VYWQZAARVNRSTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.235,"smiles":"CCCCN(CCCC)CCNc1nc(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016221424","spectrum_index":9424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mibefradil","exact_mass":495.291,"inchikey":"HBNPJJILLOYFJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.299,"smiles":"COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C","spectrum_id":"CCMSLIB00016221425","spectrum_index":9425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiphenamil","exact_mass":327.166,"inchikey":"WHLUQAYNVOGZST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.174,"smiles":"CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016221426","spectrum_index":9426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK1292263","exact_mass":456.184,"inchikey":"AYJRTVVIBJSSKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.192,"smiles":"CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1","spectrum_id":"CCMSLIB00016221427","spectrum_index":9427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nizatidine","exact_mass":331.114,"inchikey":"SGXXNSQHWDMGGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.121,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1","spectrum_id":"CCMSLIB00016221429","spectrum_index":9428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OICR-9429","exact_mass":555.246,"inchikey":"DJOVLOYCGXNVPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.254,"smiles":"CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1","spectrum_id":"CCMSLIB00016221430","spectrum_index":9429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161495","exact_mass":317.163,"inchikey":"WHAUNCTVVNUUIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.171,"smiles":"COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1","spectrum_id":"CCMSLIB00016221431","spectrum_index":9430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHENOL RED","exact_mass":354.056,"inchikey":"BELBBZDIHDAJOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.064,"smiles":"O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016221432","spectrum_index":9431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-10-Hydroxynortriptyline","exact_mass":279.162,"inchikey":"VAGXZGJKNUNLHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.17,"smiles":"CNCCC=C1c2ccccc2CC(O)c2ccccc12","spectrum_id":"CCMSLIB00016221433","spectrum_index":9432},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-10-Hydroxynortriptyline","exact_mass":279.162,"inchikey":"VAGXZGJKNUNLHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.16,"smiles":"CNCCC=C1c2ccccc2CC(O)c2ccccc12","spectrum_id":"CCMSLIB00016221434","spectrum_index":9433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halopemide","exact_mass":416.142,"inchikey":"NBHPRWLFLUBAIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.15,"smiles":"O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016221435","spectrum_index":9434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-384","exact_mass":493.267,"inchikey":"CLHMYBJIOZXCEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.275,"smiles":"CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1","spectrum_id":"CCMSLIB00016221436","spectrum_index":9435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC 19220","exact_mass":331.072,"inchikey":"KNURFLJTOUGOOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.08,"smiles":"CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016221438","spectrum_index":9436},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162854","exact_mass":455.186,"inchikey":"GNKOPHSJAXJTSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.176,"smiles":"COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016221439","spectrum_index":9437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162854","exact_mass":455.186,"inchikey":"GNKOPHSJAXJTSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.194,"smiles":"COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016221440","spectrum_index":9438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"101619-11-8","exact_mass":512.268,"inchikey":"JQBGXQUXDFQQNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.276,"smiles":"COc1c(O)ccc(C=CC=CC(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1","spectrum_id":"CCMSLIB00016221441","spectrum_index":9439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epsiprantel","exact_mass":326.199,"inchikey":"LGUDKOQUWIHXOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016221442","spectrum_index":9440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MSQ4Y6W7VA","exact_mass":537.382,"inchikey":"ZVCROHONSVCKKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.39,"smiles":"CCCCCCCCCCCC(=O)OC1CC(CCOc2ccccc2CCc2cc(OC)ccc2)N(C)C1","spectrum_id":"CCMSLIB00016221443","spectrum_index":9441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eszopiclone","exact_mass":388.105,"inchikey":"GBBSUAFBMRNDJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.113,"smiles":"CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ncc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016221444","spectrum_index":9442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLINAFLOXACIN","exact_mass":365.094,"inchikey":"QGPKADBNRMWEQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.102,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1","spectrum_id":"CCMSLIB00016221445","spectrum_index":9443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"179420-17-8","exact_mass":393.151,"inchikey":"VPTONMHDLLMOOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.159,"smiles":"Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1","spectrum_id":"CCMSLIB00016221446","spectrum_index":9444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rhodamine 123 free base","exact_mass":344.117,"inchikey":"FCGVBHISQBBIQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.125,"smiles":"COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2","spectrum_id":"CCMSLIB00016221447","spectrum_index":9445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Grapiprant","exact_mass":491.2,"inchikey":"HZVLFTCYCLXTGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.208,"smiles":"CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1","spectrum_id":"CCMSLIB00016221448","spectrum_index":9446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Butalamine","exact_mass":316.227,"inchikey":"VYWQZAARVNRSTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.235,"smiles":"CCCCN(CCCC)CCNc1nc(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016221449","spectrum_index":9447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mibefradil","exact_mass":495.29,"inchikey":"HBNPJJILLOYFJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.298,"smiles":"COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C","spectrum_id":"CCMSLIB00016221450","spectrum_index":9448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiphenamil","exact_mass":327.166,"inchikey":"WHLUQAYNVOGZST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.174,"smiles":"CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016221451","spectrum_index":9449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK1292263","exact_mass":456.184,"inchikey":"AYJRTVVIBJSSKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.192,"smiles":"CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1","spectrum_id":"CCMSLIB00016221452","spectrum_index":9450},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nizatidine","exact_mass":331.114,"inchikey":"SGXXNSQHWDMGGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.104,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1","spectrum_id":"CCMSLIB00016221453","spectrum_index":9451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nizatidine","exact_mass":331.114,"inchikey":"SGXXNSQHWDMGGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.122,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1","spectrum_id":"CCMSLIB00016221454","spectrum_index":9452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OICR-9429","exact_mass":555.245,"inchikey":"DJOVLOYCGXNVPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.252,"smiles":"CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1","spectrum_id":"CCMSLIB00016221455","spectrum_index":9453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161495","exact_mass":317.163,"inchikey":"WHAUNCTVVNUUIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.17,"smiles":"COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1","spectrum_id":"CCMSLIB00016221456","spectrum_index":9454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-10-Hydroxynortriptyline","exact_mass":279.162,"inchikey":"VAGXZGJKNUNLHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.17,"smiles":"CNCCC=C1c2ccccc2CC(O)c2ccccc12","spectrum_id":"CCMSLIB00016221458","spectrum_index":9455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHENOL RED","exact_mass":354.056,"inchikey":"BELBBZDIHDAJOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.064,"smiles":"O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016221459","spectrum_index":9456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halopemide","exact_mass":416.142,"inchikey":"NBHPRWLFLUBAIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.15,"smiles":"O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016221460","spectrum_index":9457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-384","exact_mass":493.268,"inchikey":"CLHMYBJIOZXCEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.276,"smiles":"CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1","spectrum_id":"CCMSLIB00016221461","spectrum_index":9458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC 19220","exact_mass":331.072,"inchikey":"KNURFLJTOUGOOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.08,"smiles":"CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016221463","spectrum_index":9459},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162854","exact_mass":455.186,"inchikey":"GNKOPHSJAXJTSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.15,"smiles":"COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016221464","spectrum_index":9460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162854","exact_mass":455.186,"inchikey":"GNKOPHSJAXJTSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.194,"smiles":"COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1","spectrum_id":"CCMSLIB00016221466","spectrum_index":9461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"101619-11-8","exact_mass":512.268,"inchikey":"JQBGXQUXDFQQNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.276,"smiles":"COc1c(O)ccc(C=CC=CC(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1","spectrum_id":"CCMSLIB00016221467","spectrum_index":9462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epsiprantel","exact_mass":326.199,"inchikey":"LGUDKOQUWIHXOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016221468","spectrum_index":9463},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160520","exact_mass":485.268,"inchikey":"BWKIBBNWJLIYMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.258,"smiles":"COc1c(OC2CCCC2)cc(N(Cc2cnccc2)c2cccc(C(=O)NC3CCCC3)c2)cc1","spectrum_id":"CCMSLIB00016221469","spectrum_index":9464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160520","exact_mass":485.268,"inchikey":"BWKIBBNWJLIYMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.276,"smiles":"COc1c(OC2CCCC2)cc(N(Cc2cnccc2)c2cccc(C(=O)NC3CCCC3)c2)cc1","spectrum_id":"CCMSLIB00016221470","spectrum_index":9465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161205","exact_mass":515.216,"inchikey":"GVGAHFUWCOKTSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.224,"smiles":"C=C1CCC2(O)C3Cc4c5c(c(OC6OC(C(=O)O)C(O)C(O)C6O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016221471","spectrum_index":9466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(methyloxy)-N-[2-methyl-1-phenyl-2-(1-pyrrolidinyl)propyl]-4,6-bis(trifluoromethyl)benzamide","exact_mass":488.19,"inchikey":"NGWVYOWTXSIDQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.198,"smiles":"COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C(C)(C)N1CCCC1","spectrum_id":"CCMSLIB00016221472","spectrum_index":9467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pareptide","exact_mass":298.201,"inchikey":"BXCQMQVEMFYKJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.208,"smiles":"CC(C)CC(C(=O)NCC(N)=O)N(C)C(=O)C1CCCN1","spectrum_id":"CCMSLIB00016221473","spectrum_index":9468},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pareptide","exact_mass":298.201,"inchikey":"BXCQMQVEMFYKJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.19,"smiles":"CC(C)CC(C(=O)NCC(N)=O)N(C)C(=O)C1CCCN1","spectrum_id":"CCMSLIB00016221474","spectrum_index":9469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ambasilide","exact_mass":335.2,"inchikey":"DLNAKYFPFYUBDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.208,"smiles":"Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1","spectrum_id":"CCMSLIB00016221475","spectrum_index":9470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ancarolol","exact_mass":332.174,"inchikey":"XBRNQRFNEAHCPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.181,"smiles":"CC(C)(C)NCC(O)COc1ccccc1NC(=O)c1ccco1","spectrum_id":"CCMSLIB00016221476","spectrum_index":9471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naloxegol","exact_mass":651.362,"inchikey":"XNKCCCKFOQNXKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":652.37,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(OCCOCCOCCOCCOCCOCCOCCOC)CCC3(O)C1C5","spectrum_id":"CCMSLIB00016221477","spectrum_index":9472},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naloxegol","exact_mass":651.362,"inchikey":"XNKCCCKFOQNXKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":674.352,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(OCCOCCOCCOCCOCCOCCOCCOC)CCC3(O)C1C5","spectrum_id":"CCMSLIB00016221478","spectrum_index":9473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balofloxacin","exact_mass":389.175,"inchikey":"MGQLHRYJBWGORO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.183,"smiles":"CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1","spectrum_id":"CCMSLIB00016221479","spectrum_index":9474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH 32615","exact_mass":384.169,"inchikey":"WOVRTBFSWOVRST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.177,"smiles":"O=C(O)CCNC(=O)C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016221480","spectrum_index":9475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zaurategrast","exact_mass":520.112,"inchikey":"KYHVWHYLKOHLKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.119,"smiles":"O=C(O)C(Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2","spectrum_id":"CCMSLIB00016221481","spectrum_index":9476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiracizine","exact_mass":367.19,"inchikey":"KJAMZCVTJDTESW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.198,"smiles":"CCOC(=O)Nc1cc2c(cc1)CCc1ccccc1N2C(=O)CN(C)C","spectrum_id":"CCMSLIB00016221482","spectrum_index":9477},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiracizine","exact_mass":367.19,"inchikey":"KJAMZCVTJDTESW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.18,"smiles":"CCOC(=O)Nc1cc2c(cc1)CCc1ccccc1N2C(=O)CN(C)C","spectrum_id":"CCMSLIB00016221483","spectrum_index":9478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"172489-10-0","exact_mass":346.116,"inchikey":"NJJPKIPOZSWUHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.124,"smiles":"CC1(C2OCCO2)C=C(N2CCCC2=O)c2c(ccc([N+](=O)[O-])c2)O1","spectrum_id":"CCMSLIB00016221484","spectrum_index":9479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.2,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.208,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016221485","spectrum_index":9480},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.2,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.163,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016221486","spectrum_index":9481},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.2,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.19,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016221487","spectrum_index":9482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BCR-ABL-IN-1","exact_mass":459.168,"inchikey":"HNAIZJDQDDXEGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.176,"smiles":"NCCCn1ccc2c(-c3nc(Nc4cc(OC(F)(F)C(F)F)ccc4)ncc3)cccc21","spectrum_id":"CCMSLIB00016221488","spectrum_index":9483},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTZ043","exact_mass":431.076,"inchikey":"GTUIRORNXIOHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.066,"smiles":"CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1","spectrum_id":"CCMSLIB00016221489","spectrum_index":9484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTZ043","exact_mass":431.076,"inchikey":"GTUIRORNXIOHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.084,"smiles":"CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1","spectrum_id":"CCMSLIB00016221490","spectrum_index":9485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lonidamine","exact_mass":320.011,"inchikey":"WDRYRZXSPDWGEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.019,"smiles":"O=C(O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12","spectrum_id":"CCMSLIB00016221492","spectrum_index":9486},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lonidamine","exact_mass":320.011,"inchikey":"WDRYRZXSPDWGEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.009,"smiles":"O=C(O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12","spectrum_id":"CCMSLIB00016221493","spectrum_index":9487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-777469","exact_mass":414.196,"inchikey":"JIYXOJFSPOFZPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.204,"smiles":"CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016221494","spectrum_index":9488},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-777469","exact_mass":414.195,"inchikey":"JIYXOJFSPOFZPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.185,"smiles":"CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016221495","spectrum_index":9489},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-649868","exact_mass":477.152,"inchikey":"ZJXIUGNEAIHSBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.141,"smiles":"Cc1nc(C(=O)N2CCCCC2CNC(=O)c2c3ccoc3ccc2)c(-c2ccc(F)cc2)s1","spectrum_id":"CCMSLIB00016221496","spectrum_index":9490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-649868","exact_mass":477.153,"inchikey":"ZJXIUGNEAIHSBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.161,"smiles":"Cc1nc(C(=O)N2CCCCC2CNC(=O)c2c3ccoc3ccc2)c(-c2ccc(F)cc2)s1","spectrum_id":"CCMSLIB00016221497","spectrum_index":9491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amelometasone","exact_mass":462.242,"inchikey":"ZMYGOSBRLPSJNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.249,"smiles":"CCC(=O)OC1(C(=O)COC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016221498","spectrum_index":9492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLOTICASONE","exact_mass":460.129,"inchikey":"ANLWAEZHUOEOTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.136,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SCCl","spectrum_id":"CCMSLIB00016221499","spectrum_index":9493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-3030 free acid","exact_mass":435.125,"inchikey":"QICKBMIIFBKLBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.133,"smiles":"CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016221500","spectrum_index":9494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-y-1015","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.201,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221501","spectrum_index":9495},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-y-1015","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.183,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221502","spectrum_index":9496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"betamethasone diproprionate","exact_mass":504.252,"inchikey":"CIWBQSYVNNPZIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.26,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016221503","spectrum_index":9497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162137","exact_mass":431.237,"inchikey":"YQAATVQBJZWIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.245,"smiles":"CC12Cc3c(C=C1CCC1C2CCC2(C)C1CCC2(O)C#N)n(-c1ccc(F)cc1)nc3","spectrum_id":"CCMSLIB00016221505","spectrum_index":9498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH 32615","exact_mass":384.176,"inchikey":"WOVRTBFSWOVRST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.184,"smiles":"O=C(O)CCNC(=O)C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016221506","spectrum_index":9499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SM-130686 free base","exact_mass":469.138,"inchikey":"YSSPGXCFFITNCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.146,"smiles":"CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21","spectrum_id":"CCMSLIB00016221507","spectrum_index":9500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DA-8031","exact_mass":336.184,"inchikey":"RCMIUWUYNFSCAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.192,"smiles":"COc1ccc(C2(CCCN(C)C)OCc3c2ccc(C#N)c3)cc1","spectrum_id":"CCMSLIB00016221508","spectrum_index":9501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Motolimod","exact_mass":458.259,"inchikey":"QSPOQCXMGPDIHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.267,"smiles":"CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1","spectrum_id":"CCMSLIB00016221509","spectrum_index":9502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1187427","exact_mass":619.166,"inchikey":"PQCIYLDSCOZTFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":620.174,"smiles":"CCCCOC(=O)COc1c(CCNS(=O)(=O)c2c(O)ccc(C(N)=NO)c2)ccc(-c2ccccc2S(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016221510","spectrum_index":9503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sograzepide","exact_mass":498.238,"inchikey":"YDZYKNJZCVIKPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.246,"smiles":"CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1","spectrum_id":"CCMSLIB00016221511","spectrum_index":9504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SOLIMASTAT","exact_mass":408.237,"inchikey":"WORSVFBVUCBRIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.245,"smiles":"COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C","spectrum_id":"CCMSLIB00016221512","spectrum_index":9505},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SOLIMASTAT","exact_mass":408.237,"inchikey":"WORSVFBVUCBRIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.227,"smiles":"COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C","spectrum_id":"CCMSLIB00016221513","spectrum_index":9506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRIFENTANIL","exact_mass":420.229,"inchikey":"KKMGCTVJCQYQPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.237,"smiles":"CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O","spectrum_id":"CCMSLIB00016221514","spectrum_index":9507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balicatib","exact_mass":411.264,"inchikey":"LLCRBOWRJOUJAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.271,"smiles":"CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1","spectrum_id":"CCMSLIB00016221515","spectrum_index":9508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ixabepilone","exact_mass":506.282,"inchikey":"FABUFPQFXZVHFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.29,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1","spectrum_id":"CCMSLIB00016221516","spectrum_index":9509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VSN-16","exact_mass":318.194,"inchikey":"SVYRYFAUQHVGAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.202,"smiles":"CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016221517","spectrum_index":9510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.224,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.232,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016221518","spectrum_index":9511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"88046-00-8","exact_mass":309.121,"inchikey":"LZGBGZKCNXANHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.129,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=COCCO1","spectrum_id":"CCMSLIB00016221519","spectrum_index":9512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc 15161","exact_mass":327.158,"inchikey":"AFTLYEDBVFGRNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.166,"smiles":"COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-]","spectrum_id":"CCMSLIB00016221521","spectrum_index":9513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"argatroban","exact_mass":508.247,"inchikey":"KXNPVXPOPUZYGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.255,"smiles":"CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1","spectrum_id":"CCMSLIB00016221522","spectrum_index":9514},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ixabepilone","exact_mass":506.282,"inchikey":"FABUFPQFXZVHFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.272,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1","spectrum_id":"CCMSLIB00016221523","spectrum_index":9515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUDOTERB","exact_mass":519.224,"inchikey":"PRXZOPNJRFEGRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.232,"smiles":"Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1","spectrum_id":"CCMSLIB00016221524","spectrum_index":9516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-221","exact_mass":266.146,"inchikey":"YCNCXQNUXCHRRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.153,"smiles":"CC(C)C1(C)SC(NC2CC3CCC2C3)=NC1=O","spectrum_id":"CCMSLIB00016221525","spectrum_index":9517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP 67580","exact_mass":438.231,"inchikey":"VWBOQFANCXZMAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.239,"smiles":"COc1ccccc1CC(=N)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1","spectrum_id":"CCMSLIB00016221526","spectrum_index":9518},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PLX8394","exact_mass":542.135,"inchikey":"YYACLQUDUDXAPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.125,"smiles":"O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2c1cc(-c1cnc(C3CC3)nc1)cn2","spectrum_id":"CCMSLIB00016221527","spectrum_index":9519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PLX8394","exact_mass":542.135,"inchikey":"YYACLQUDUDXAPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.143,"smiles":"O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2c1cc(-c1cnc(C3CC3)nc1)cn2","spectrum_id":"CCMSLIB00016221528","spectrum_index":9520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide","exact_mass":469.143,"inchikey":"OJPLJFIFUQPSJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.151,"smiles":"CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016221530","spectrum_index":9521},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide","exact_mass":469.143,"inchikey":"OJPLJFIFUQPSJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.133,"smiles":"CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016221531","spectrum_index":9522},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anti-inflammatory agent 2","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.182,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221532","spectrum_index":9523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anti-inflammatory agent 2","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.201,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221533","spectrum_index":9524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicumarol","exact_mass":336.063,"inchikey":"DOBMPNYZJYQDGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.071,"smiles":"O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016221534","spectrum_index":9525},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.263,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.253,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016221535","spectrum_index":9526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.263,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.271,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016221536","spectrum_index":9527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SOLIMASTAT","exact_mass":408.238,"inchikey":"WORSVFBVUCBRIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.246,"smiles":"COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C","spectrum_id":"CCMSLIB00016221537","spectrum_index":9528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balicatib","exact_mass":411.264,"inchikey":"LLCRBOWRJOUJAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.272,"smiles":"CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1","spectrum_id":"CCMSLIB00016221538","spectrum_index":9529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SM-130686 free base","exact_mass":469.138,"inchikey":"YSSPGXCFFITNCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.146,"smiles":"CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21","spectrum_id":"CCMSLIB00016221539","spectrum_index":9530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"argatroban","exact_mass":508.247,"inchikey":"KXNPVXPOPUZYGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.255,"smiles":"CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1","spectrum_id":"CCMSLIB00016221540","spectrum_index":9531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1187427","exact_mass":619.166,"inchikey":"PQCIYLDSCOZTFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":620.174,"smiles":"CCCCOC(=O)COc1c(CCNS(=O)(=O)c2c(O)ccc(C(N)=NO)c2)ccc(-c2ccccc2S(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016221541","spectrum_index":9532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sograzepide","exact_mass":498.238,"inchikey":"YDZYKNJZCVIKPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.246,"smiles":"CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1","spectrum_id":"CCMSLIB00016221542","spectrum_index":9533},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRIFENTANIL","exact_mass":420.229,"inchikey":"KKMGCTVJCQYQPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.219,"smiles":"CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O","spectrum_id":"CCMSLIB00016221543","spectrum_index":9534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRIFENTANIL","exact_mass":420.229,"inchikey":"KKMGCTVJCQYQPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.237,"smiles":"CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O","spectrum_id":"CCMSLIB00016221544","spectrum_index":9535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ixabepilone","exact_mass":506.282,"inchikey":"FABUFPQFXZVHFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.289,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1","spectrum_id":"CCMSLIB00016221545","spectrum_index":9536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VSN-16","exact_mass":318.195,"inchikey":"SVYRYFAUQHVGAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.203,"smiles":"CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016221546","spectrum_index":9537},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.224,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.214,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016221547","spectrum_index":9538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.224,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.232,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016221548","spectrum_index":9539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc 15161","exact_mass":327.158,"inchikey":"AFTLYEDBVFGRNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.166,"smiles":"COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-]","spectrum_id":"CCMSLIB00016221549","spectrum_index":9540},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc 15161","exact_mass":327.158,"inchikey":"AFTLYEDBVFGRNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.148,"smiles":"COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-]","spectrum_id":"CCMSLIB00016221550","spectrum_index":9541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUDOTERB","exact_mass":519.225,"inchikey":"PRXZOPNJRFEGRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.233,"smiles":"Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1","spectrum_id":"CCMSLIB00016221551","spectrum_index":9542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PLX8394","exact_mass":542.136,"inchikey":"YYACLQUDUDXAPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.143,"smiles":"O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2c1cc(-c1cnc(C3CC3)nc1)cn2","spectrum_id":"CCMSLIB00016221552","spectrum_index":9543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP 67580","exact_mass":438.231,"inchikey":"VWBOQFANCXZMAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.239,"smiles":"COc1ccccc1CC(=N)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1","spectrum_id":"CCMSLIB00016221553","spectrum_index":9544},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide","exact_mass":469.143,"inchikey":"OJPLJFIFUQPSJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.132,"smiles":"CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016221554","spectrum_index":9545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide","exact_mass":469.143,"inchikey":"OJPLJFIFUQPSJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.15,"smiles":"CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016221555","spectrum_index":9546},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anti-inflammatory agent 2","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.183,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221556","spectrum_index":9547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anti-inflammatory agent 2","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.201,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221557","spectrum_index":9548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicumarol","exact_mass":336.063,"inchikey":"DOBMPNYZJYQDGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.071,"smiles":"O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016221558","spectrum_index":9549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.264,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.272,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016221559","spectrum_index":9550},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.264,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.254,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016221560","spectrum_index":9551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SOLIMASTAT","exact_mass":408.237,"inchikey":"WORSVFBVUCBRIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.245,"smiles":"COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C","spectrum_id":"CCMSLIB00016221561","spectrum_index":9552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balicatib","exact_mass":411.263,"inchikey":"LLCRBOWRJOUJAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.271,"smiles":"CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1","spectrum_id":"CCMSLIB00016221562","spectrum_index":9553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SM-130686 free base","exact_mass":469.138,"inchikey":"YSSPGXCFFITNCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.146,"smiles":"CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21","spectrum_id":"CCMSLIB00016221563","spectrum_index":9554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"argatroban","exact_mass":508.247,"inchikey":"KXNPVXPOPUZYGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.254,"smiles":"CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1","spectrum_id":"CCMSLIB00016221564","spectrum_index":9555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sograzepide","exact_mass":498.238,"inchikey":"YDZYKNJZCVIKPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.246,"smiles":"CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1","spectrum_id":"CCMSLIB00016221565","spectrum_index":9556},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRIFENTANIL","exact_mass":420.228,"inchikey":"KKMGCTVJCQYQPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.218,"smiles":"CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O","spectrum_id":"CCMSLIB00016221566","spectrum_index":9557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRIFENTANIL","exact_mass":420.229,"inchikey":"KKMGCTVJCQYQPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.237,"smiles":"CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O","spectrum_id":"CCMSLIB00016221567","spectrum_index":9558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ixabepilone","exact_mass":506.281,"inchikey":"FABUFPQFXZVHFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.289,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1","spectrum_id":"CCMSLIB00016221568","spectrum_index":9559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VSN-16","exact_mass":318.194,"inchikey":"SVYRYFAUQHVGAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.202,"smiles":"CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016221569","spectrum_index":9560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.225,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.232,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016221570","spectrum_index":9561},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3207","exact_mass":557.225,"inchikey":"AZAANWYREOQRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.214,"smiles":"O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2","spectrum_id":"CCMSLIB00016221571","spectrum_index":9562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc 15161","exact_mass":327.158,"inchikey":"AFTLYEDBVFGRNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.166,"smiles":"COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-]","spectrum_id":"CCMSLIB00016221572","spectrum_index":9563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1187427","exact_mass":619.164,"inchikey":"PQCIYLDSCOZTFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":620.172,"smiles":"CCCCOC(=O)COc1c(CCNS(=O)(=O)c2c(O)ccc(C(N)=NO)c2)ccc(-c2ccccc2S(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016221573","spectrum_index":9564},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1187427","exact_mass":619.164,"inchikey":"PQCIYLDSCOZTFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":642.154,"smiles":"CCCCOC(=O)COc1c(CCNS(=O)(=O)c2c(O)ccc(C(N)=NO)c2)ccc(-c2ccccc2S(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016221574","spectrum_index":9565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUDOTERB","exact_mass":519.225,"inchikey":"PRXZOPNJRFEGRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.233,"smiles":"Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1","spectrum_id":"CCMSLIB00016221575","spectrum_index":9566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RP 67580","exact_mass":438.231,"inchikey":"VWBOQFANCXZMAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.239,"smiles":"COc1ccccc1CC(=N)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1","spectrum_id":"CCMSLIB00016221576","spectrum_index":9567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PLX8394","exact_mass":542.135,"inchikey":"YYACLQUDUDXAPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.143,"smiles":"O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2c1cc(-c1cnc(C3CC3)nc1)cn2","spectrum_id":"CCMSLIB00016221577","spectrum_index":9568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide","exact_mass":469.143,"inchikey":"OJPLJFIFUQPSJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.15,"smiles":"CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016221578","spectrum_index":9569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anti-inflammatory agent 2","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.201,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221580","spectrum_index":9570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicumarol","exact_mass":336.064,"inchikey":"DOBMPNYZJYQDGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.072,"smiles":"O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016221582","spectrum_index":9571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.262,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.27,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016221583","spectrum_index":9572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LODELABEN","exact_mass":424.28,"inchikey":"SYCYJNHKNPPDAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.288,"smiles":"CCCCCCCCCCCCCCCCCC(O)c1cc(Cl)c(C(=O)O)cc1","spectrum_id":"CCMSLIB00016221584","spectrum_index":9573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAZIFYLLINE","exact_mass":472.226,"inchikey":"JTOUASWUIMAMAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.234,"smiles":"Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O","spectrum_id":"CCMSLIB00016221585","spectrum_index":9574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Foropafant","exact_mass":464.298,"inchikey":"VVBFISAUNSXQGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.306,"smiles":"CC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cnccc3)n2)c(C(C)C)c1","spectrum_id":"CCMSLIB00016221586","spectrum_index":9575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NK-1 Antagonist 1","exact_mass":539.176,"inchikey":"ACZWFJDLNLZWDP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.183,"smiles":"CC(OCC1(c2ccccc2)CCC(C#N)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016221587","spectrum_index":9576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adu-S100 free acid","exact_mass":690.058,"inchikey":"IZJJFUQKKZFVLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":691.065,"smiles":"Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1","spectrum_id":"CCMSLIB00016221588","spectrum_index":9577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTV-803 free base","exact_mass":409.212,"inchikey":"MISBTXJXWSXZBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.22,"smiles":"N=C(N)N1CCc2c(cc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2)C1","spectrum_id":"CCMSLIB00016221589","spectrum_index":9578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BATELAPINE","exact_mass":296.175,"inchikey":"PUHMYHQVPODHCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.183,"smiles":"Cc1nn2C(N3CCN(C)CC3)=Nc3ccccc3Cc2n1","spectrum_id":"CCMSLIB00016221590","spectrum_index":9579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCR3 antagonist 1","exact_mass":489.036,"inchikey":"QBXNXHODSIQDRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.044,"smiles":"O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1","spectrum_id":"CCMSLIB00016221591","spectrum_index":9580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Genaconazole","exact_mass":331.081,"inchikey":"HFGZFHCWKKQGIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.089,"smiles":"CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016221592","spectrum_index":9581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JNJ-37822681","exact_mass":372.138,"inchikey":"UVUYWJWYRLJHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.145,"smiles":"Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016221593","spectrum_index":9582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Binospirone","exact_mass":358.19,"inchikey":"BVMYCHKQPGEOSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.197,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1","spectrum_id":"CCMSLIB00016221594","spectrum_index":9583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Duvelisib","exact_mass":416.116,"inchikey":"SJVQHLPISAIATJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.123,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016221595","spectrum_index":9584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2636771","exact_mass":433.162,"inchikey":"XTKLTGBKIDQGQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.17,"smiles":"Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F","spectrum_id":"CCMSLIB00016221596","spectrum_index":9585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163235","exact_mass":289.205,"inchikey":"ZVMUZUGAKIWVBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.213,"smiles":"CCNCC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016221597","spectrum_index":9586},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etofylline clofibrate","exact_mass":420.121,"inchikey":"KYAKGJDISSNVPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.11,"smiles":"Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016221598","spectrum_index":9587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etofylline clofibrate","exact_mass":420.12,"inchikey":"KYAKGJDISSNVPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.128,"smiles":"Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016221599","spectrum_index":9588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.274,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016221600","spectrum_index":9589},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.256,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016221601","spectrum_index":9590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-2508 free base","exact_mass":493.295,"inchikey":"KGMOFBPANMLEMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.303,"smiles":"CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1","spectrum_id":"CCMSLIB00016221602","spectrum_index":9591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK 571","exact_mass":514.116,"inchikey":"AXUZQJFHDNNPFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.123,"smiles":"CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1","spectrum_id":"CCMSLIB00016221603","spectrum_index":9592},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.125,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221605","spectrum_index":9593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.143,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221606","spectrum_index":9594},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.099,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221607","spectrum_index":9595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clobetasone butyrate","exact_mass":478.193,"inchikey":"FBRAWBYQGRLCEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.2,"smiles":"CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C","spectrum_id":"CCMSLIB00016221608","spectrum_index":9596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163301","exact_mass":441.253,"inchikey":"FHTKHNRENHWAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.261,"smiles":"CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221609","spectrum_index":9597},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163301","exact_mass":441.253,"inchikey":"FHTKHNRENHWAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.243,"smiles":"CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221610","spectrum_index":9598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclofenil","exact_mass":364.168,"inchikey":"GVOUFPWUYJWQSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.175,"smiles":"CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1","spectrum_id":"CCMSLIB00016221611","spectrum_index":9599},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclofenil","exact_mass":364.168,"inchikey":"GVOUFPWUYJWQSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.158,"smiles":"CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1","spectrum_id":"CCMSLIB00016221612","spectrum_index":9600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-FOX-988","exact_mass":423.205,"inchikey":"YXIAKADBIZQTQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.213,"smiles":"CON=C(OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016221613","spectrum_index":9601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolciclate","exact_mass":323.134,"inchikey":"CANCCLAKQQHLNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.142,"smiles":"Cc1cc(N(C)C(=S)Oc2cc3c(cc2)C2CCC3C2)ccc1","spectrum_id":"CCMSLIB00016221614","spectrum_index":9602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adu-S100 free acid","exact_mass":690.059,"inchikey":"IZJJFUQKKZFVLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":691.067,"smiles":"Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1","spectrum_id":"CCMSLIB00016221615","spectrum_index":9603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTV-803 free base","exact_mass":409.211,"inchikey":"MISBTXJXWSXZBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.219,"smiles":"N=C(N)N1CCc2c(cc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2)C1","spectrum_id":"CCMSLIB00016221616","spectrum_index":9604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BATELAPINE","exact_mass":296.175,"inchikey":"PUHMYHQVPODHCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.183,"smiles":"Cc1nn2C(N3CCN(C)CC3)=Nc3ccccc3Cc2n1","spectrum_id":"CCMSLIB00016221617","spectrum_index":9605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAZIFYLLINE","exact_mass":472.226,"inchikey":"JTOUASWUIMAMAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.234,"smiles":"Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O","spectrum_id":"CCMSLIB00016221618","spectrum_index":9606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Foropafant","exact_mass":464.297,"inchikey":"VVBFISAUNSXQGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.305,"smiles":"CC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cnccc3)n2)c(C(C)C)c1","spectrum_id":"CCMSLIB00016221619","spectrum_index":9607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-2508 free base","exact_mass":493.295,"inchikey":"KGMOFBPANMLEMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.302,"smiles":"CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1","spectrum_id":"CCMSLIB00016221620","spectrum_index":9608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NK-1 Antagonist 1","exact_mass":539.176,"inchikey":"ACZWFJDLNLZWDP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.184,"smiles":"CC(OCC1(c2ccccc2)CCC(C#N)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016221621","spectrum_index":9609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clobetasone butyrate","exact_mass":478.192,"inchikey":"FBRAWBYQGRLCEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.2,"smiles":"CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C","spectrum_id":"CCMSLIB00016221622","spectrum_index":9610},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCR3 antagonist 1","exact_mass":489.036,"inchikey":"QBXNXHODSIQDRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.026,"smiles":"O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1","spectrum_id":"CCMSLIB00016221623","spectrum_index":9611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCR3 antagonist 1","exact_mass":489.036,"inchikey":"QBXNXHODSIQDRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.044,"smiles":"O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1","spectrum_id":"CCMSLIB00016221624","spectrum_index":9612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Genaconazole","exact_mass":331.081,"inchikey":"HFGZFHCWKKQGIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.089,"smiles":"CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016221625","spectrum_index":9613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JNJ-37822681","exact_mass":372.138,"inchikey":"UVUYWJWYRLJHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.145,"smiles":"Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016221626","spectrum_index":9614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Duvelisib","exact_mass":416.115,"inchikey":"SJVQHLPISAIATJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.123,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016221627","spectrum_index":9615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Binospirone","exact_mass":358.189,"inchikey":"BVMYCHKQPGEOSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.197,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1","spectrum_id":"CCMSLIB00016221628","spectrum_index":9616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2636771","exact_mass":433.161,"inchikey":"XTKLTGBKIDQGQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.169,"smiles":"Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F","spectrum_id":"CCMSLIB00016221630","spectrum_index":9617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163235","exact_mass":289.204,"inchikey":"ZVMUZUGAKIWVBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.212,"smiles":"CCNCC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016221631","spectrum_index":9618},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etofylline clofibrate","exact_mass":420.12,"inchikey":"KYAKGJDISSNVPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.11,"smiles":"Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016221632","spectrum_index":9619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etofylline clofibrate","exact_mass":420.12,"inchikey":"KYAKGJDISSNVPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.128,"smiles":"Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016221633","spectrum_index":9620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.274,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016221634","spectrum_index":9621},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.256,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016221635","spectrum_index":9622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK 571","exact_mass":514.115,"inchikey":"AXUZQJFHDNNPFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.123,"smiles":"CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1","spectrum_id":"CCMSLIB00016221636","spectrum_index":9623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.143,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221637","spectrum_index":9624},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.099,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221638","spectrum_index":9625},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.125,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221639","spectrum_index":9626},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163155","exact_mass":473.289,"inchikey":"JUHUUNMFDVIHAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.279,"smiles":"COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016221640","spectrum_index":9627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163155","exact_mass":473.289,"inchikey":"JUHUUNMFDVIHAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.297,"smiles":"COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016221641","spectrum_index":9628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163301","exact_mass":441.253,"inchikey":"FHTKHNRENHWAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.261,"smiles":"CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221642","spectrum_index":9629},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163301","exact_mass":441.253,"inchikey":"FHTKHNRENHWAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.243,"smiles":"CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221643","spectrum_index":9630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-FOX-988","exact_mass":423.205,"inchikey":"YXIAKADBIZQTQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.213,"smiles":"CON=C(OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016221644","spectrum_index":9631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adu-S100 free acid","exact_mass":690.06,"inchikey":"IZJJFUQKKZFVLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":691.067,"smiles":"Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1","spectrum_id":"CCMSLIB00016221645","spectrum_index":9632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTV-803 free base","exact_mass":409.211,"inchikey":"MISBTXJXWSXZBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.219,"smiles":"N=C(N)N1CCc2c(cc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2)C1","spectrum_id":"CCMSLIB00016221646","spectrum_index":9633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BATELAPINE","exact_mass":296.175,"inchikey":"PUHMYHQVPODHCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.183,"smiles":"Cc1nn2C(N3CCN(C)CC3)=Nc3ccccc3Cc2n1","spectrum_id":"CCMSLIB00016221647","spectrum_index":9634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAZIFYLLINE","exact_mass":472.226,"inchikey":"JTOUASWUIMAMAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.234,"smiles":"Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O","spectrum_id":"CCMSLIB00016221648","spectrum_index":9635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Foropafant","exact_mass":464.297,"inchikey":"VVBFISAUNSXQGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.305,"smiles":"CC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cnccc3)n2)c(C(C)C)c1","spectrum_id":"CCMSLIB00016221649","spectrum_index":9636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-2508 free base","exact_mass":493.295,"inchikey":"KGMOFBPANMLEMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.303,"smiles":"CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1","spectrum_id":"CCMSLIB00016221650","spectrum_index":9637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NK-1 Antagonist 1","exact_mass":539.176,"inchikey":"ACZWFJDLNLZWDP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.184,"smiles":"CC(OCC1(c2ccccc2)CCC(C#N)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016221651","spectrum_index":9638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clobetasone butyrate","exact_mass":478.193,"inchikey":"FBRAWBYQGRLCEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.2,"smiles":"CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C","spectrum_id":"CCMSLIB00016221652","spectrum_index":9639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCR3 antagonist 1","exact_mass":489.035,"inchikey":"QBXNXHODSIQDRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.043,"smiles":"O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1","spectrum_id":"CCMSLIB00016221653","spectrum_index":9640},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCR3 antagonist 1","exact_mass":489.035,"inchikey":"QBXNXHODSIQDRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.025,"smiles":"O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1","spectrum_id":"CCMSLIB00016221654","spectrum_index":9641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Genaconazole","exact_mass":331.081,"inchikey":"HFGZFHCWKKQGIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.088,"smiles":"CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016221655","spectrum_index":9642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JNJ-37822681","exact_mass":372.137,"inchikey":"UVUYWJWYRLJHEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.145,"smiles":"Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016221656","spectrum_index":9643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Binospirone","exact_mass":358.19,"inchikey":"BVMYCHKQPGEOSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.197,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1","spectrum_id":"CCMSLIB00016221657","spectrum_index":9644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Duvelisib","exact_mass":416.115,"inchikey":"SJVQHLPISAIATJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.123,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016221658","spectrum_index":9645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2636771","exact_mass":433.162,"inchikey":"XTKLTGBKIDQGQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.169,"smiles":"Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F","spectrum_id":"CCMSLIB00016221659","spectrum_index":9646},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2636771","exact_mass":433.162,"inchikey":"XTKLTGBKIDQGQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.151,"smiles":"Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F","spectrum_id":"CCMSLIB00016221660","spectrum_index":9647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163235","exact_mass":289.204,"inchikey":"ZVMUZUGAKIWVBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.212,"smiles":"CCNCC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016221661","spectrum_index":9648},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etofylline clofibrate","exact_mass":420.119,"inchikey":"KYAKGJDISSNVPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.109,"smiles":"Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016221662","spectrum_index":9649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etofylline clofibrate","exact_mass":420.12,"inchikey":"KYAKGJDISSNVPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.128,"smiles":"Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O","spectrum_id":"CCMSLIB00016221663","spectrum_index":9650},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.265,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.255,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016221664","spectrum_index":9651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.274,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016221665","spectrum_index":9652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK 571","exact_mass":514.115,"inchikey":"AXUZQJFHDNNPFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.123,"smiles":"CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1","spectrum_id":"CCMSLIB00016221666","spectrum_index":9653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racecadotril","exact_mass":385.134,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.142,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221667","spectrum_index":9654},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Racecadotril","exact_mass":385.135,"inchikey":"ODUOJXZPIYUATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.125,"smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221668","spectrum_index":9655},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163155","exact_mass":473.289,"inchikey":"JUHUUNMFDVIHAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.253,"smiles":"COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016221669","spectrum_index":9656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163155","exact_mass":473.289,"inchikey":"JUHUUNMFDVIHAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.297,"smiles":"COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016221670","spectrum_index":9657},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163155","exact_mass":473.289,"inchikey":"JUHUUNMFDVIHAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.279,"smiles":"COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016221671","spectrum_index":9658},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163301","exact_mass":441.253,"inchikey":"FHTKHNRENHWAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.243,"smiles":"CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221672","spectrum_index":9659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163301","exact_mass":441.253,"inchikey":"FHTKHNRENHWAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.261,"smiles":"CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016221673","spectrum_index":9660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-FOX-988","exact_mass":423.204,"inchikey":"YXIAKADBIZQTQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.212,"smiles":"CON=C(OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016221674","spectrum_index":9661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Axomadol","exact_mass":279.183,"inchikey":"LQJLLAOISDVBJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.191,"smiles":"COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1","spectrum_id":"CCMSLIB00016221675","spectrum_index":9662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VA-111913","exact_mass":453.137,"inchikey":"VOEZSPDOPDPGSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.145,"smiles":"Cn1ncc2c1Nc1c(ccc(Cl)c1)N(C(=O)c1cc(F)c(CNC(=O)C3CC3)cc1)C2","spectrum_id":"CCMSLIB00016221676","spectrum_index":9663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIOPINAC","exact_mass":284.051,"inchikey":"KLIVRBFRQSOGQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.058,"smiles":"O=C(O)Cc1cc2c(cc1)C(=O)c1ccccc1CS2","spectrum_id":"CCMSLIB00016221677","spectrum_index":9664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milacainide","exact_mass":311.2,"inchikey":"YYGZCHLVUTUNGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.207,"smiles":"Cc1c(N(CCCc2cnccc2)C(=O)C(C)N)c(C)ccc1","spectrum_id":"CCMSLIB00016221678","spectrum_index":9665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Bomac-btp","exact_mass":366.104,"inchikey":"LJJLQEVGMKLKNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.112,"smiles":"O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21","spectrum_id":"CCMSLIB00016221679","spectrum_index":9666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130477-52-0","exact_mass":341.138,"inchikey":"YKYOQIXTECBVBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.145,"smiles":"CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1","spectrum_id":"CCMSLIB00016221680","spectrum_index":9667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fexofenadine","exact_mass":501.288,"inchikey":"RWTNPBWLLIMQHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.296,"smiles":"CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016221681","spectrum_index":9668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-733","exact_mass":504.011,"inchikey":"RCLQNICOARASSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.018,"smiles":"Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(CC(O)CO)c2=O","spectrum_id":"CCMSLIB00016221682","spectrum_index":9669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verdinexor","exact_mass":442.098,"inchikey":"OPAKEJZFFCECPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.106,"smiles":"O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1","spectrum_id":"CCMSLIB00016221683","spectrum_index":9670},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezatiostat","exact_mass":529.225,"inchikey":"GWEJFLVSOGNLSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.215,"smiles":"CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1","spectrum_id":"CCMSLIB00016221684","spectrum_index":9671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezatiostat","exact_mass":529.225,"inchikey":"GWEJFLVSOGNLSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.233,"smiles":"CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1","spectrum_id":"CCMSLIB00016221685","spectrum_index":9672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.198,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.206,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016221686","spectrum_index":9673},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.199,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.189,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016221687","spectrum_index":9674},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.207,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016221688","spectrum_index":9675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.225,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016221689","spectrum_index":9676},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYTOCHALASIN B","exact_mass":479.267,"inchikey":"GBOGMAARMMDZGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.257,"smiles":"C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O","spectrum_id":"CCMSLIB00016221691","spectrum_index":9677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYTOCHALASIN B","exact_mass":479.267,"inchikey":"GBOGMAARMMDZGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.275,"smiles":"C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O","spectrum_id":"CCMSLIB00016221692","spectrum_index":9678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA 1297","exact_mass":388.063,"inchikey":"NZDYNTIKGPFZCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.07,"smiles":"O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1","spectrum_id":"CCMSLIB00016221693","spectrum_index":9679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACENOCOUMAROL","exact_mass":353.09,"inchikey":"VABCILAOYCMVPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.098,"smiles":"CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016221694","spectrum_index":9680},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACENOCOUMAROL","exact_mass":353.09,"inchikey":"VABCILAOYCMVPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.08,"smiles":"CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016221695","spectrum_index":9681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1029692-15-6","exact_mass":374.174,"inchikey":"IHIWYQYVBNODSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.182,"smiles":"CC(C)OC(=O)NC1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1","spectrum_id":"CCMSLIB00016221696","spectrum_index":9682},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acronine","exact_mass":321.137,"inchikey":"SMPZPKRDRQOOHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.127,"smiles":"COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1","spectrum_id":"CCMSLIB00016221697","spectrum_index":9683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acronine","exact_mass":321.137,"inchikey":"SMPZPKRDRQOOHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.145,"smiles":"COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1","spectrum_id":"CCMSLIB00016221698","spectrum_index":9684},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PCA50941","exact_mass":625.172,"inchikey":"SOOCCEZHZUEQKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":648.161,"smiles":"CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1","spectrum_id":"CCMSLIB00016221699","spectrum_index":9685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PCA50941","exact_mass":625.172,"inchikey":"SOOCCEZHZUEQKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.179,"smiles":"CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1","spectrum_id":"CCMSLIB00016221700","spectrum_index":9686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Octimibate","exact_mass":454.225,"inchikey":"JJNUVQIGQRFZAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.233,"smiles":"O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1","spectrum_id":"CCMSLIB00016221701","spectrum_index":9687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Axomadol","exact_mass":279.184,"inchikey":"LQJLLAOISDVBJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.192,"smiles":"COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1","spectrum_id":"CCMSLIB00016221702","spectrum_index":9688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIOPINAC","exact_mass":284.051,"inchikey":"KLIVRBFRQSOGQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.059,"smiles":"O=C(O)Cc1cc2c(cc1)C(=O)c1ccccc1CS2","spectrum_id":"CCMSLIB00016221703","spectrum_index":9689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milacainide","exact_mass":311.2,"inchikey":"YYGZCHLVUTUNGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.207,"smiles":"Cc1c(N(CCCc2cnccc2)C(=O)C(C)N)c(C)ccc1","spectrum_id":"CCMSLIB00016221704","spectrum_index":9690},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etolotifen","exact_mass":427.182,"inchikey":"BPEQXNIRIPLFRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.172,"smiles":"O=C1Cc2ccccc2C(=C2CCN(CCOCCOCCO)CC2)c2c1scc2","spectrum_id":"CCMSLIB00016221705","spectrum_index":9691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Bomac-btp","exact_mass":366.104,"inchikey":"LJJLQEVGMKLKNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.111,"smiles":"O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21","spectrum_id":"CCMSLIB00016221706","spectrum_index":9692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130477-52-0","exact_mass":341.138,"inchikey":"YKYOQIXTECBVBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.146,"smiles":"CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1","spectrum_id":"CCMSLIB00016221707","spectrum_index":9693},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fexofenadine","exact_mass":501.288,"inchikey":"RWTNPBWLLIMQHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.278,"smiles":"CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016221708","spectrum_index":9694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fexofenadine","exact_mass":501.288,"inchikey":"RWTNPBWLLIMQHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.296,"smiles":"CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016221709","spectrum_index":9695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-733","exact_mass":504.01,"inchikey":"RCLQNICOARASSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.018,"smiles":"Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(CC(O)CO)c2=O","spectrum_id":"CCMSLIB00016221710","spectrum_index":9696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VA-111913","exact_mass":453.136,"inchikey":"VOEZSPDOPDPGSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.144,"smiles":"Cn1ncc2c1Nc1c(ccc(Cl)c1)N(C(=O)c1cc(F)c(CNC(=O)C3CC3)cc1)C2","spectrum_id":"CCMSLIB00016221712","spectrum_index":9697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.198,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.206,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016221713","spectrum_index":9698},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.198,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.188,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016221714","spectrum_index":9699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verdinexor","exact_mass":442.098,"inchikey":"OPAKEJZFFCECPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.106,"smiles":"O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1","spectrum_id":"CCMSLIB00016221715","spectrum_index":9700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezatiostat","exact_mass":529.224,"inchikey":"GWEJFLVSOGNLSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.232,"smiles":"CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1","spectrum_id":"CCMSLIB00016221716","spectrum_index":9701},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezatiostat","exact_mass":529.224,"inchikey":"GWEJFLVSOGNLSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.214,"smiles":"CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1","spectrum_id":"CCMSLIB00016221717","spectrum_index":9702},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.216,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.206,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016221718","spectrum_index":9703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.216,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.224,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016221719","spectrum_index":9704},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYTOCHALASIN B","exact_mass":479.267,"inchikey":"GBOGMAARMMDZGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.257,"smiles":"C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O","spectrum_id":"CCMSLIB00016221720","spectrum_index":9705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYTOCHALASIN B","exact_mass":479.267,"inchikey":"GBOGMAARMMDZGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.275,"smiles":"C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O","spectrum_id":"CCMSLIB00016221721","spectrum_index":9706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA 1297","exact_mass":388.063,"inchikey":"NZDYNTIKGPFZCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.071,"smiles":"O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1","spectrum_id":"CCMSLIB00016221722","spectrum_index":9707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACENOCOUMAROL","exact_mass":353.09,"inchikey":"VABCILAOYCMVPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.098,"smiles":"CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016221723","spectrum_index":9708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1029692-15-6","exact_mass":374.174,"inchikey":"IHIWYQYVBNODSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.182,"smiles":"CC(C)OC(=O)NC1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1","spectrum_id":"CCMSLIB00016221724","spectrum_index":9709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acronine","exact_mass":321.137,"inchikey":"SMPZPKRDRQOOHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.145,"smiles":"COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1","spectrum_id":"CCMSLIB00016221725","spectrum_index":9710},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acronine","exact_mass":321.137,"inchikey":"SMPZPKRDRQOOHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.127,"smiles":"COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1","spectrum_id":"CCMSLIB00016221726","spectrum_index":9711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PCA50941","exact_mass":625.173,"inchikey":"SOOCCEZHZUEQKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.181,"smiles":"CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1","spectrum_id":"CCMSLIB00016221727","spectrum_index":9712},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PCA50941","exact_mass":625.173,"inchikey":"SOOCCEZHZUEQKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":648.163,"smiles":"CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1","spectrum_id":"CCMSLIB00016221728","spectrum_index":9713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Octimibate","exact_mass":454.226,"inchikey":"JJNUVQIGQRFZAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.234,"smiles":"O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1","spectrum_id":"CCMSLIB00016221729","spectrum_index":9714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Axomadol","exact_mass":279.183,"inchikey":"LQJLLAOISDVBJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.191,"smiles":"COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1","spectrum_id":"CCMSLIB00016221730","spectrum_index":9715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIOPINAC","exact_mass":284.051,"inchikey":"KLIVRBFRQSOGQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.059,"smiles":"O=C(O)Cc1cc2c(cc1)C(=O)c1ccccc1CS2","spectrum_id":"CCMSLIB00016221731","spectrum_index":9716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milacainide","exact_mass":311.199,"inchikey":"YYGZCHLVUTUNGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.207,"smiles":"Cc1c(N(CCCc2cnccc2)C(=O)C(C)N)c(C)ccc1","spectrum_id":"CCMSLIB00016221732","spectrum_index":9717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Bomac-btp","exact_mass":366.104,"inchikey":"LJJLQEVGMKLKNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.112,"smiles":"O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21","spectrum_id":"CCMSLIB00016221733","spectrum_index":9718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130477-52-0","exact_mass":341.138,"inchikey":"YKYOQIXTECBVBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.146,"smiles":"CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1","spectrum_id":"CCMSLIB00016221734","spectrum_index":9719},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"130477-52-0","exact_mass":341.138,"inchikey":"YKYOQIXTECBVBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.128,"smiles":"CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1","spectrum_id":"CCMSLIB00016221735","spectrum_index":9720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fexofenadine","exact_mass":501.289,"inchikey":"RWTNPBWLLIMQHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.296,"smiles":"CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016221736","spectrum_index":9721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-733","exact_mass":504.011,"inchikey":"RCLQNICOARASSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.018,"smiles":"Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(CC(O)CO)c2=O","spectrum_id":"CCMSLIB00016221737","spectrum_index":9722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VA-111913","exact_mass":453.137,"inchikey":"VOEZSPDOPDPGSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.145,"smiles":"Cn1ncc2c1Nc1c(ccc(Cl)c1)N(C(=O)c1cc(F)c(CNC(=O)C3CC3)cc1)C2","spectrum_id":"CCMSLIB00016221738","spectrum_index":9723},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VA-111913","exact_mass":453.137,"inchikey":"VOEZSPDOPDPGSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.127,"smiles":"Cn1ncc2c1Nc1c(ccc(Cl)c1)N(C(=O)c1cc(F)c(CNC(=O)C3CC3)cc1)C2","spectrum_id":"CCMSLIB00016221739","spectrum_index":9724},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.199,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.188,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016221740","spectrum_index":9725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.197,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.205,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016221741","spectrum_index":9726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verdinexor","exact_mass":442.098,"inchikey":"OPAKEJZFFCECPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.106,"smiles":"O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1","spectrum_id":"CCMSLIB00016221742","spectrum_index":9727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezatiostat","exact_mass":529.225,"inchikey":"GWEJFLVSOGNLSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.233,"smiles":"CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1","spectrum_id":"CCMSLIB00016221743","spectrum_index":9728},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ezatiostat","exact_mass":529.225,"inchikey":"GWEJFLVSOGNLSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.215,"smiles":"CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1","spectrum_id":"CCMSLIB00016221744","spectrum_index":9729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.218,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.226,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016221745","spectrum_index":9730},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.218,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.208,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016221746","spectrum_index":9731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYTOCHALASIN B","exact_mass":479.267,"inchikey":"GBOGMAARMMDZGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.275,"smiles":"C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O","spectrum_id":"CCMSLIB00016221747","spectrum_index":9732},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA 1297","exact_mass":388.063,"inchikey":"NZDYNTIKGPFZCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.052,"smiles":"O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1","spectrum_id":"CCMSLIB00016221749","spectrum_index":9733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA 1297","exact_mass":388.063,"inchikey":"NZDYNTIKGPFZCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.071,"smiles":"O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1","spectrum_id":"CCMSLIB00016221750","spectrum_index":9734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACENOCOUMAROL","exact_mass":353.09,"inchikey":"VABCILAOYCMVPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.098,"smiles":"CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016221752","spectrum_index":9735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1029692-15-6","exact_mass":374.174,"inchikey":"IHIWYQYVBNODSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.182,"smiles":"CC(C)OC(=O)NC1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1","spectrum_id":"CCMSLIB00016221754","spectrum_index":9736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acronine","exact_mass":321.136,"inchikey":"SMPZPKRDRQOOHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.144,"smiles":"COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1","spectrum_id":"CCMSLIB00016221755","spectrum_index":9737},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PCA50941","exact_mass":625.173,"inchikey":"SOOCCEZHZUEQKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":648.162,"smiles":"CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1","spectrum_id":"CCMSLIB00016221757","spectrum_index":9738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PCA50941","exact_mass":625.174,"inchikey":"SOOCCEZHZUEQKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.181,"smiles":"CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1","spectrum_id":"CCMSLIB00016221758","spectrum_index":9739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Octimibate","exact_mass":454.226,"inchikey":"JJNUVQIGQRFZAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.234,"smiles":"O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1","spectrum_id":"CCMSLIB00016221759","spectrum_index":9740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL287614","exact_mass":474.206,"inchikey":"HKBQMUGJGVGZIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.213,"smiles":"Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1","spectrum_id":"CCMSLIB00016221760","spectrum_index":9741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":504.216,"inchikey":"NEYKRKVLEWKOBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.224,"smiles":"CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O","spectrum_id":"CCMSLIB00016221761","spectrum_index":9742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"T-82 free base","exact_mass":415.226,"inchikey":"UQMVECQBCVBXGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.234,"smiles":"COc1c2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)Cc2nc2ccccc12","spectrum_id":"CCMSLIB00016221762","spectrum_index":9743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP-695 free base","exact_mass":389.162,"inchikey":"ZQDGDIAWYBGDRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.17,"smiles":"COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21","spectrum_id":"CCMSLIB00016221763","spectrum_index":9744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GNF-6702","exact_mass":429.135,"inchikey":"WXZFCGRYVWYYTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.143,"smiles":"Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5ccccn5)cnc4n3)c(F)cc2)o1","spectrum_id":"CCMSLIB00016221764","spectrum_index":9745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valnemulin","exact_mass":564.36,"inchikey":"LLYYNOVSVPBRGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.368,"smiles":"C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016221765","spectrum_index":9746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amicibone","exact_mass":357.23,"inchikey":"JGAVKVSEQOCHBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.238,"smiles":"O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221766","spectrum_index":9747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"793669-59-7","exact_mass":615.189,"inchikey":"UPEGZTKVOGNGIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.197,"smiles":"COC1CC(COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1","spectrum_id":"CCMSLIB00016221767","spectrum_index":9748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"162054-19-5","exact_mass":384.057,"inchikey":"JHBIMJKLBUMNAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.065,"smiles":"CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016221768","spectrum_index":9749},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cromolyn","exact_mass":468.069,"inchikey":"IMZMKUWMOSJXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.059,"smiles":"O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1","spectrum_id":"CCMSLIB00016221769","spectrum_index":9750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cromolyn","exact_mass":468.069,"inchikey":"IMZMKUWMOSJXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.077,"smiles":"O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1","spectrum_id":"CCMSLIB00016221770","spectrum_index":9751},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cromolyn","exact_mass":468.069,"inchikey":"IMZMKUWMOSJXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.033,"smiles":"O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1","spectrum_id":"CCMSLIB00016221771","spectrum_index":9752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4065169","exact_mass":448.137,"inchikey":"QPWKXYZJANVPLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.145,"smiles":"CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1","spectrum_id":"CCMSLIB00016221773","spectrum_index":9753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3398488","exact_mass":376.259,"inchikey":"SUMKUTZWHWYBKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.267,"smiles":"CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1","spectrum_id":"CCMSLIB00016221774","spectrum_index":9754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A3JKN6VL4T","exact_mass":313.168,"inchikey":"HGAQACVANZGWKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.176,"smiles":"COC(=O)c1ccc(CC(C)NCC(O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016221775","spectrum_index":9755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"US9156852, 38","exact_mass":460.087,"inchikey":"RFEWCQAWLXXDQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.095,"smiles":"Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1cc(Cl)ccc1)ncc2","spectrum_id":"CCMSLIB00016221776","spectrum_index":9756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-9788","exact_mass":505.277,"inchikey":"GERNFWKTMKWULM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.285,"smiles":"C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1","spectrum_id":"CCMSLIB00016221777","spectrum_index":9757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evocalcet","exact_mass":374.2,"inchikey":"RZNUIYPHQFXBAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.207,"smiles":"CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016221778","spectrum_index":9758},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"159634-54-5","exact_mass":526.262,"inchikey":"BKQCTMOROFZQNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.252,"smiles":"CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12","spectrum_id":"CCMSLIB00016221779","spectrum_index":9759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"159634-54-5","exact_mass":526.262,"inchikey":"BKQCTMOROFZQNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.27,"smiles":"CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12","spectrum_id":"CCMSLIB00016221780","spectrum_index":9760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NITROMIFENE","exact_mass":444.205,"inchikey":"MFKMXUFMHOCZHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.213,"smiles":"COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1","spectrum_id":"CCMSLIB00016221781","spectrum_index":9761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oglemilast","exact_mass":514.992,"inchikey":"OKFDRAHPFKMAJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.0,"smiles":"CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12","spectrum_id":"CCMSLIB00016221782","spectrum_index":9762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161218","exact_mass":315.127,"inchikey":"ROLMDGGNNSNZMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.135,"smiles":"CC(=O)N(O)C(C)C=Cc1cc(Oc2cc(F)ccc2)ccc1","spectrum_id":"CCMSLIB00016221783","spectrum_index":9763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fludoxopone","exact_mass":368.153,"inchikey":"NFYAWNPZCNDDOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.161,"smiles":"O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(F)cc2)o1","spectrum_id":"CCMSLIB00016221784","spectrum_index":9764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glenvastatin","exact_mass":431.19,"inchikey":"LJIZUXQINHXGAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.198,"smiles":"CC(C)c1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)cc(-c2ccccc2)n1","spectrum_id":"CCMSLIB00016221785","spectrum_index":9765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.245,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.252,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016221786","spectrum_index":9766},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.245,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.234,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016221787","spectrum_index":9767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163507","exact_mass":456.343,"inchikey":"BHNFJIKHRDWGLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.351,"smiles":"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O","spectrum_id":"CCMSLIB00016221788","spectrum_index":9768},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163507","exact_mass":456.343,"inchikey":"BHNFJIKHRDWGLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.319,"smiles":"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O","spectrum_id":"CCMSLIB00016221789","spectrum_index":9769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163011","exact_mass":564.232,"inchikey":"SSBIBHMZNPFNOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.24,"smiles":"Cc1ccccc1-c1nc(N2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016221790","spectrum_index":9770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL287614","exact_mass":474.205,"inchikey":"HKBQMUGJGVGZIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.213,"smiles":"Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1","spectrum_id":"CCMSLIB00016221791","spectrum_index":9771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4065169","exact_mass":448.137,"inchikey":"QPWKXYZJANVPLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.145,"smiles":"CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1","spectrum_id":"CCMSLIB00016221792","spectrum_index":9772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":504.216,"inchikey":"NEYKRKVLEWKOBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.224,"smiles":"CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O","spectrum_id":"CCMSLIB00016221793","spectrum_index":9773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"T-82 free base","exact_mass":415.225,"inchikey":"UQMVECQBCVBXGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.233,"smiles":"COc1c2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)Cc2nc2ccccc12","spectrum_id":"CCMSLIB00016221794","spectrum_index":9774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evocalcet","exact_mass":374.2,"inchikey":"RZNUIYPHQFXBAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.208,"smiles":"CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016221795","spectrum_index":9775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP-695 free base","exact_mass":389.162,"inchikey":"ZQDGDIAWYBGDRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.17,"smiles":"COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21","spectrum_id":"CCMSLIB00016221796","spectrum_index":9776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GNF-6702","exact_mass":429.136,"inchikey":"WXZFCGRYVWYYTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.144,"smiles":"Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5ccccn5)cnc4n3)c(F)cc2)o1","spectrum_id":"CCMSLIB00016221797","spectrum_index":9777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valnemulin","exact_mass":564.36,"inchikey":"LLYYNOVSVPBRGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.368,"smiles":"C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016221798","spectrum_index":9778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amicibone","exact_mass":357.23,"inchikey":"JGAVKVSEQOCHBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.238,"smiles":"O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221799","spectrum_index":9779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NITROMIFENE","exact_mass":444.205,"inchikey":"MFKMXUFMHOCZHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.213,"smiles":"COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1","spectrum_id":"CCMSLIB00016221800","spectrum_index":9780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"793669-59-7","exact_mass":615.191,"inchikey":"UPEGZTKVOGNGIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.199,"smiles":"COC1CC(COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1","spectrum_id":"CCMSLIB00016221801","spectrum_index":9781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"162054-19-5","exact_mass":384.056,"inchikey":"JHBIMJKLBUMNAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.063,"smiles":"CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016221802","spectrum_index":9782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163011","exact_mass":564.231,"inchikey":"SSBIBHMZNPFNOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.239,"smiles":"Cc1ccccc1-c1nc(N2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016221803","spectrum_index":9783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cromolyn","exact_mass":468.069,"inchikey":"IMZMKUWMOSJXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.077,"smiles":"O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1","spectrum_id":"CCMSLIB00016221804","spectrum_index":9784},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cromolyn","exact_mass":468.069,"inchikey":"IMZMKUWMOSJXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.059,"smiles":"O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1","spectrum_id":"CCMSLIB00016221805","spectrum_index":9785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3398488","exact_mass":376.259,"inchikey":"SUMKUTZWHWYBKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.267,"smiles":"CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1","spectrum_id":"CCMSLIB00016221806","spectrum_index":9786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A3JKN6VL4T","exact_mass":313.168,"inchikey":"HGAQACVANZGWKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.176,"smiles":"COC(=O)c1ccc(CC(C)NCC(O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016221807","spectrum_index":9787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-9788","exact_mass":505.276,"inchikey":"GERNFWKTMKWULM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.284,"smiles":"C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1","spectrum_id":"CCMSLIB00016221808","spectrum_index":9788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"159634-54-5","exact_mass":526.261,"inchikey":"BKQCTMOROFZQNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.268,"smiles":"CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12","spectrum_id":"CCMSLIB00016221809","spectrum_index":9789},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"159634-54-5","exact_mass":526.261,"inchikey":"BKQCTMOROFZQNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.25,"smiles":"CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12","spectrum_id":"CCMSLIB00016221810","spectrum_index":9790},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oglemilast","exact_mass":514.991,"inchikey":"OKFDRAHPFKMAJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.981,"smiles":"CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12","spectrum_id":"CCMSLIB00016221811","spectrum_index":9791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oglemilast","exact_mass":514.991,"inchikey":"OKFDRAHPFKMAJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.999,"smiles":"CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12","spectrum_id":"CCMSLIB00016221812","spectrum_index":9792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161218","exact_mass":315.127,"inchikey":"ROLMDGGNNSNZMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.135,"smiles":"CC(=O)N(O)C(C)C=Cc1cc(Oc2cc(F)ccc2)ccc1","spectrum_id":"CCMSLIB00016221813","spectrum_index":9793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glenvastatin","exact_mass":431.19,"inchikey":"LJIZUXQINHXGAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.198,"smiles":"CC(C)c1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)cc(-c2ccccc2)n1","spectrum_id":"CCMSLIB00016221814","spectrum_index":9794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.244,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.252,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016221815","spectrum_index":9795},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.244,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.234,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016221816","spectrum_index":9796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163507","exact_mass":456.344,"inchikey":"BHNFJIKHRDWGLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.352,"smiles":"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O","spectrum_id":"CCMSLIB00016221817","spectrum_index":9797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL287614","exact_mass":474.205,"inchikey":"HKBQMUGJGVGZIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.213,"smiles":"Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1","spectrum_id":"CCMSLIB00016221818","spectrum_index":9798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4065169","exact_mass":448.137,"inchikey":"QPWKXYZJANVPLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.145,"smiles":"CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1","spectrum_id":"CCMSLIB00016221819","spectrum_index":9799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":504.216,"inchikey":"NEYKRKVLEWKOBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.224,"smiles":"CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O","spectrum_id":"CCMSLIB00016221820","spectrum_index":9800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"T-82 free base","exact_mass":415.226,"inchikey":"UQMVECQBCVBXGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.234,"smiles":"COc1c2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)Cc2nc2ccccc12","spectrum_id":"CCMSLIB00016221821","spectrum_index":9801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evocalcet","exact_mass":374.2,"inchikey":"RZNUIYPHQFXBAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.208,"smiles":"CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016221822","spectrum_index":9802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-9788","exact_mass":505.276,"inchikey":"GERNFWKTMKWULM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.284,"smiles":"C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1","spectrum_id":"CCMSLIB00016221823","spectrum_index":9803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP-695 free base","exact_mass":389.162,"inchikey":"ZQDGDIAWYBGDRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.17,"smiles":"COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21","spectrum_id":"CCMSLIB00016221824","spectrum_index":9804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GNF-6702","exact_mass":429.135,"inchikey":"WXZFCGRYVWYYTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.143,"smiles":"Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5ccccn5)cnc4n3)c(F)cc2)o1","spectrum_id":"CCMSLIB00016221825","spectrum_index":9805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valnemulin","exact_mass":564.36,"inchikey":"LLYYNOVSVPBRGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.368,"smiles":"C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016221826","spectrum_index":9806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amicibone","exact_mass":357.231,"inchikey":"JGAVKVSEQOCHBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.239,"smiles":"O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016221827","spectrum_index":9807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"793669-59-7","exact_mass":615.189,"inchikey":"UPEGZTKVOGNGIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.197,"smiles":"COC1CC(COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1","spectrum_id":"CCMSLIB00016221828","spectrum_index":9808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"162054-19-5","exact_mass":384.055,"inchikey":"JHBIMJKLBUMNAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.063,"smiles":"CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016221829","spectrum_index":9809},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cromolyn","exact_mass":468.069,"inchikey":"IMZMKUWMOSJXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.059,"smiles":"O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1","spectrum_id":"CCMSLIB00016221830","spectrum_index":9810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cromolyn","exact_mass":468.069,"inchikey":"IMZMKUWMOSJXDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.077,"smiles":"O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1","spectrum_id":"CCMSLIB00016221831","spectrum_index":9811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3398488","exact_mass":376.259,"inchikey":"SUMKUTZWHWYBKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.267,"smiles":"CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1","spectrum_id":"CCMSLIB00016221832","spectrum_index":9812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"A3JKN6VL4T","exact_mass":313.168,"inchikey":"HGAQACVANZGWKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.176,"smiles":"COC(=O)c1ccc(CC(C)NCC(O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016221833","spectrum_index":9813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"159634-54-5","exact_mass":526.261,"inchikey":"BKQCTMOROFZQNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.269,"smiles":"CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12","spectrum_id":"CCMSLIB00016221834","spectrum_index":9814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NITROMIFENE","exact_mass":444.205,"inchikey":"MFKMXUFMHOCZHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.213,"smiles":"COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1","spectrum_id":"CCMSLIB00016221836","spectrum_index":9815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oglemilast","exact_mass":514.992,"inchikey":"OKFDRAHPFKMAJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.0,"smiles":"CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12","spectrum_id":"CCMSLIB00016221838","spectrum_index":9816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161218","exact_mass":315.127,"inchikey":"ROLMDGGNNSNZMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.135,"smiles":"CC(=O)N(O)C(C)C=Cc1cc(Oc2cc(F)ccc2)ccc1","spectrum_id":"CCMSLIB00016221839","spectrum_index":9817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glenvastatin","exact_mass":431.19,"inchikey":"LJIZUXQINHXGAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.198,"smiles":"CC(C)c1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)cc(-c2ccccc2)n1","spectrum_id":"CCMSLIB00016221840","spectrum_index":9818},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.244,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.234,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016221841","spectrum_index":9819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.244,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.252,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016221842","spectrum_index":9820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163507","exact_mass":456.343,"inchikey":"BHNFJIKHRDWGLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.351,"smiles":"CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O","spectrum_id":"CCMSLIB00016221843","spectrum_index":9821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Samotolisib","exact_mass":406.202,"inchikey":"ACCFLVVUVBJNGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.209,"smiles":"COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21","spectrum_id":"CCMSLIB00016221844","spectrum_index":9822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160544","exact_mass":334.12,"inchikey":"IFSBVHHCXQBPNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.128,"smiles":"Oc1ccc(C2c3c(cc(O)cc3)OCC2c2cc(O)ccc2)cc1","spectrum_id":"CCMSLIB00016221845","spectrum_index":9823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOMATROPINE","exact_mass":275.153,"inchikey":"ZTVIKZXZYLEVOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.16,"smiles":"CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2","spectrum_id":"CCMSLIB00016221846","spectrum_index":9824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Robalzotan","exact_mass":318.175,"inchikey":"MQTUXRKNJYPMCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.183,"smiles":"NC(=O)c1c2CC(N(C3CCC3)C3CCC3)COc2c(F)cc1","spectrum_id":"CCMSLIB00016221847","spectrum_index":9825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroquinidine","exact_mass":326.2,"inchikey":"LJOQGZACKSYWCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1","spectrum_id":"CCMSLIB00016221848","spectrum_index":9826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bilastine","exact_mass":463.284,"inchikey":"ACCMWZWAEFYUGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.292,"smiles":"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016221849","spectrum_index":9827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baicalin","exact_mass":446.086,"inchikey":"IKIIZLYTISPENI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.093,"smiles":"O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221850","spectrum_index":9828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Win-33377","exact_mass":433.15,"inchikey":"NAMOLZVVTPNNTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.158,"smiles":"CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016221851","spectrum_index":9829},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-0118","exact_mass":479.221,"inchikey":"CHDSRMIDIQABTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.211,"smiles":"COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016221852","spectrum_index":9830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-0118","exact_mass":479.221,"inchikey":"CHDSRMIDIQABTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.229,"smiles":"COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016221853","spectrum_index":9831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163069","exact_mass":389.13,"inchikey":"JRWHQCQVVPMWOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.138,"smiles":"CN(Cc1c(-c2ccc(Cl)cc2)nc2ccccn12)C(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016221854","spectrum_index":9832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1053621","exact_mass":486.137,"inchikey":"RCTWUPQMPJEKLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.145,"smiles":"Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(OCc5nc6ccccc6[nH]5)cc4Cl)c3c2)cn1","spectrum_id":"CCMSLIB00016221855","spectrum_index":9833},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Genz-123346","exact_mass":418.285,"inchikey":"JMNXWOFCUJJYEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.275,"smiles":"CCCCCCCCC(=O)NC(CN1CCCC1)C(O)c1cc2c(cc1)OCCO2","spectrum_id":"CCMSLIB00016221856","spectrum_index":9834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PANADIPLON","exact_mass":335.139,"inchikey":"ZGEGOFCLSWVVKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.147,"smiles":"CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21","spectrum_id":"CCMSLIB00016221857","spectrum_index":9835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIN-117 free base","exact_mass":501.122,"inchikey":"XIYDIPLATGRHEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.13,"smiles":"Cc1nnc(-c2cc3c(cccc3OCC(O)CN3CCC(c4cc(Cl)c(Cl)cc4)CC3)o2)o1","spectrum_id":"CCMSLIB00016221858","spectrum_index":9836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parcetasal","exact_mass":313.095,"inchikey":"ZAPRLADYRFPQSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.103,"smiles":"CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1","spectrum_id":"CCMSLIB00016221859","spectrum_index":9837},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parcetasal","exact_mass":313.095,"inchikey":"ZAPRLADYRFPQSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.085,"smiles":"CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1","spectrum_id":"CCMSLIB00016221860","spectrum_index":9838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163141","exact_mass":459.102,"inchikey":"WYSJLNQGGVKBCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.11,"smiles":"COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)cc1","spectrum_id":"CCMSLIB00016221861","spectrum_index":9839},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"T-1095","exact_mass":516.163,"inchikey":"BXNCIERBDJYIQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.153,"smiles":"COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221862","spectrum_index":9840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"T-1095","exact_mass":516.163,"inchikey":"BXNCIERBDJYIQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.171,"smiles":"COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221863","spectrum_index":9841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-88-4","exact_mass":314.043,"inchikey":"JJWJSIAJLBEMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.051,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016221864","spectrum_index":9842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talviraline","exact_mass":340.091,"inchikey":"GWKIPRVERALPRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.099,"smiles":"COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C","spectrum_id":"CCMSLIB00016221865","spectrum_index":9843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LGD-2941","exact_mass":394.112,"inchikey":"HWLLYFXDDGGHOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.119,"smiles":"CC1CCC(C(O)C(F)(F)F)N1c1cc2c(cc1)[nH]c(=O)cc2C(F)(F)F","spectrum_id":"CCMSLIB00016221866","spectrum_index":9844},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosentan","exact_mass":551.184,"inchikey":"GJPICJJJRGTNOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.174,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO","spectrum_id":"CCMSLIB00016221867","spectrum_index":9845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosentan","exact_mass":551.184,"inchikey":"GJPICJJJRGTNOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.192,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO","spectrum_id":"CCMSLIB00016221868","spectrum_index":9846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-DQ4LKH74UY","exact_mass":536.212,"inchikey":"MRHHSXHMRZMNIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.22,"smiles":"FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)cccn2)CC3)cc1","spectrum_id":"CCMSLIB00016221869","spectrum_index":9847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nastorazepide","exact_mass":520.269,"inchikey":"VIJCCFFEBCOOIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.277,"smiles":"CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21","spectrum_id":"CCMSLIB00016221870","spectrum_index":9848},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nastorazepide","exact_mass":520.272,"inchikey":"VIJCCFFEBCOOIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.261,"smiles":"CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21","spectrum_id":"CCMSLIB00016221871","spectrum_index":9849},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-NKT-343","exact_mass":579.248,"inchikey":"PCVSIMQAFWRUEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":602.238,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016221872","spectrum_index":9850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-NKT-343","exact_mass":579.249,"inchikey":"PCVSIMQAFWRUEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.256,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016221873","spectrum_index":9851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befetupitant","exact_mass":565.216,"inchikey":"ZGNPLCMMVKCTHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.224,"smiles":"Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016221874","spectrum_index":9852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOMATROPINE","exact_mass":275.153,"inchikey":"ZTVIKZXZYLEVOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.161,"smiles":"CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2","spectrum_id":"CCMSLIB00016221875","spectrum_index":9853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Robalzotan","exact_mass":318.175,"inchikey":"MQTUXRKNJYPMCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.182,"smiles":"NC(=O)c1c2CC(N(C3CCC3)C3CCC3)COc2c(F)cc1","spectrum_id":"CCMSLIB00016221876","spectrum_index":9854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Samotolisib","exact_mass":406.201,"inchikey":"ACCFLVVUVBJNGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.209,"smiles":"COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21","spectrum_id":"CCMSLIB00016221877","spectrum_index":9855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Win-33377","exact_mass":433.15,"inchikey":"NAMOLZVVTPNNTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.158,"smiles":"CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016221878","spectrum_index":9856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163069","exact_mass":389.13,"inchikey":"JRWHQCQVVPMWOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.138,"smiles":"CN(Cc1c(-c2ccc(Cl)cc2)nc2ccccn12)C(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016221879","spectrum_index":9857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160544","exact_mass":334.12,"inchikey":"IFSBVHHCXQBPNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.128,"smiles":"Oc1ccc(C2c3c(cc(O)cc3)OCC2c2cc(O)ccc2)cc1","spectrum_id":"CCMSLIB00016221880","spectrum_index":9858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talviraline","exact_mass":340.092,"inchikey":"GWKIPRVERALPRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.1,"smiles":"COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C","spectrum_id":"CCMSLIB00016221881","spectrum_index":9859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befetupitant","exact_mass":565.216,"inchikey":"ZGNPLCMMVKCTHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.224,"smiles":"Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016221882","spectrum_index":9860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroquinidine","exact_mass":326.2,"inchikey":"LJOQGZACKSYWCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1","spectrum_id":"CCMSLIB00016221883","spectrum_index":9861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baicalin","exact_mass":446.085,"inchikey":"IKIIZLYTISPENI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.093,"smiles":"O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221884","spectrum_index":9862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bilastine","exact_mass":463.283,"inchikey":"ACCMWZWAEFYUGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.291,"smiles":"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016221886","spectrum_index":9863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-0118","exact_mass":479.221,"inchikey":"CHDSRMIDIQABTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.229,"smiles":"COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016221887","spectrum_index":9864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1053621","exact_mass":486.138,"inchikey":"RCTWUPQMPJEKLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.146,"smiles":"Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(OCc5nc6ccccc6[nH]5)cc4Cl)c3c2)cn1","spectrum_id":"CCMSLIB00016221889","spectrum_index":9865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PANADIPLON","exact_mass":335.139,"inchikey":"ZGEGOFCLSWVVKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.147,"smiles":"CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21","spectrum_id":"CCMSLIB00016221890","spectrum_index":9866},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parcetasal","exact_mass":313.095,"inchikey":"ZAPRLADYRFPQSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.085,"smiles":"CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1","spectrum_id":"CCMSLIB00016221891","spectrum_index":9867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parcetasal","exact_mass":313.095,"inchikey":"ZAPRLADYRFPQSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.103,"smiles":"CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1","spectrum_id":"CCMSLIB00016221892","spectrum_index":9868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIN-117 free base","exact_mass":501.122,"inchikey":"XIYDIPLATGRHEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.13,"smiles":"Cc1nnc(-c2cc3c(cccc3OCC(O)CN3CCC(c4cc(Cl)c(Cl)cc4)CC3)o2)o1","spectrum_id":"CCMSLIB00016221893","spectrum_index":9869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163141","exact_mass":459.102,"inchikey":"WYSJLNQGGVKBCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.11,"smiles":"COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)cc1","spectrum_id":"CCMSLIB00016221894","spectrum_index":9870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-88-4","exact_mass":314.043,"inchikey":"JJWJSIAJLBEMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.051,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016221895","spectrum_index":9871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"T-1095","exact_mass":516.163,"inchikey":"BXNCIERBDJYIQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.171,"smiles":"COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221896","spectrum_index":9872},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"T-1095","exact_mass":516.162,"inchikey":"BXNCIERBDJYIQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.152,"smiles":"COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221897","spectrum_index":9873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LGD-2941","exact_mass":394.112,"inchikey":"HWLLYFXDDGGHOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.119,"smiles":"CC1CCC(C(O)C(F)(F)F)N1c1cc2c(cc1)[nH]c(=O)cc2C(F)(F)F","spectrum_id":"CCMSLIB00016221898","spectrum_index":9874},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosentan","exact_mass":551.183,"inchikey":"GJPICJJJRGTNOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.172,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO","spectrum_id":"CCMSLIB00016221899","spectrum_index":9875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosentan","exact_mass":551.183,"inchikey":"GJPICJJJRGTNOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.191,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO","spectrum_id":"CCMSLIB00016221900","spectrum_index":9876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-DQ4LKH74UY","exact_mass":536.212,"inchikey":"MRHHSXHMRZMNIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.22,"smiles":"FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)cccn2)CC3)cc1","spectrum_id":"CCMSLIB00016221901","spectrum_index":9877},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nastorazepide","exact_mass":520.268,"inchikey":"VIJCCFFEBCOOIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.258,"smiles":"CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21","spectrum_id":"CCMSLIB00016221902","spectrum_index":9878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nastorazepide","exact_mass":520.269,"inchikey":"VIJCCFFEBCOOIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.277,"smiles":"CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21","spectrum_id":"CCMSLIB00016221903","spectrum_index":9879},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-NKT-343","exact_mass":579.247,"inchikey":"PCVSIMQAFWRUEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":602.237,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016221904","spectrum_index":9880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-NKT-343","exact_mass":579.248,"inchikey":"PCVSIMQAFWRUEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.255,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016221905","spectrum_index":9881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOMATROPINE","exact_mass":275.153,"inchikey":"ZTVIKZXZYLEVOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.16,"smiles":"CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2","spectrum_id":"CCMSLIB00016221906","spectrum_index":9882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Robalzotan","exact_mass":318.174,"inchikey":"MQTUXRKNJYPMCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.182,"smiles":"NC(=O)c1c2CC(N(C3CCC3)C3CCC3)COc2c(F)cc1","spectrum_id":"CCMSLIB00016221907","spectrum_index":9883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Samotolisib","exact_mass":406.201,"inchikey":"ACCFLVVUVBJNGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.209,"smiles":"COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21","spectrum_id":"CCMSLIB00016221908","spectrum_index":9884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Win-33377","exact_mass":433.15,"inchikey":"NAMOLZVVTPNNTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.158,"smiles":"CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016221909","spectrum_index":9885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163069","exact_mass":389.13,"inchikey":"JRWHQCQVVPMWOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.138,"smiles":"CN(Cc1c(-c2ccc(Cl)cc2)nc2ccccn12)C(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016221910","spectrum_index":9886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160544","exact_mass":334.121,"inchikey":"IFSBVHHCXQBPNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.129,"smiles":"Oc1ccc(C2c3c(cc(O)cc3)OCC2c2cc(O)ccc2)cc1","spectrum_id":"CCMSLIB00016221911","spectrum_index":9887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talviraline","exact_mass":340.092,"inchikey":"GWKIPRVERALPRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.1,"smiles":"COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C","spectrum_id":"CCMSLIB00016221912","spectrum_index":9888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-DQ4LKH74UY","exact_mass":536.212,"inchikey":"MRHHSXHMRZMNIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.22,"smiles":"FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)cccn2)CC3)cc1","spectrum_id":"CCMSLIB00016221913","spectrum_index":9889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befetupitant","exact_mass":565.217,"inchikey":"ZGNPLCMMVKCTHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.225,"smiles":"Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016221914","spectrum_index":9890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroquinidine","exact_mass":326.2,"inchikey":"LJOQGZACKSYWCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1","spectrum_id":"CCMSLIB00016221915","spectrum_index":9891},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baicalin","exact_mass":446.085,"inchikey":"IKIIZLYTISPENI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.075,"smiles":"O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221916","spectrum_index":9892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baicalin","exact_mass":446.085,"inchikey":"IKIIZLYTISPENI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.093,"smiles":"O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221917","spectrum_index":9893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bilastine","exact_mass":463.284,"inchikey":"ACCMWZWAEFYUGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.292,"smiles":"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016221918","spectrum_index":9894},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-0118","exact_mass":479.221,"inchikey":"CHDSRMIDIQABTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.211,"smiles":"COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016221919","spectrum_index":9895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-0118","exact_mass":479.221,"inchikey":"CHDSRMIDIQABTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.229,"smiles":"COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016221920","spectrum_index":9896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1053621","exact_mass":486.137,"inchikey":"RCTWUPQMPJEKLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.145,"smiles":"Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(OCc5nc6ccccc6[nH]5)cc4Cl)c3c2)cn1","spectrum_id":"CCMSLIB00016221921","spectrum_index":9897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PANADIPLON","exact_mass":335.138,"inchikey":"ZGEGOFCLSWVVKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.146,"smiles":"CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21","spectrum_id":"CCMSLIB00016221922","spectrum_index":9898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIN-117 free base","exact_mass":501.122,"inchikey":"XIYDIPLATGRHEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.13,"smiles":"Cc1nnc(-c2cc3c(cccc3OCC(O)CN3CCC(c4cc(Cl)c(Cl)cc4)CC3)o2)o1","spectrum_id":"CCMSLIB00016221923","spectrum_index":9899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parcetasal","exact_mass":313.095,"inchikey":"ZAPRLADYRFPQSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.103,"smiles":"CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1","spectrum_id":"CCMSLIB00016221924","spectrum_index":9900},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Parcetasal","exact_mass":313.095,"inchikey":"ZAPRLADYRFPQSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.085,"smiles":"CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1","spectrum_id":"CCMSLIB00016221925","spectrum_index":9901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163141","exact_mass":459.102,"inchikey":"WYSJLNQGGVKBCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.109,"smiles":"COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)cc1","spectrum_id":"CCMSLIB00016221926","spectrum_index":9902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-88-4","exact_mass":314.043,"inchikey":"JJWJSIAJLBEMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.051,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016221927","spectrum_index":9903},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"T-1095","exact_mass":516.162,"inchikey":"BXNCIERBDJYIQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.152,"smiles":"COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221928","spectrum_index":9904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"T-1095","exact_mass":516.162,"inchikey":"BXNCIERBDJYIQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.17,"smiles":"COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016221929","spectrum_index":9905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LGD-2941","exact_mass":394.112,"inchikey":"HWLLYFXDDGGHOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.12,"smiles":"CC1CCC(C(O)C(F)(F)F)N1c1cc2c(cc1)[nH]c(=O)cc2C(F)(F)F","spectrum_id":"CCMSLIB00016221930","spectrum_index":9906},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosentan","exact_mass":551.183,"inchikey":"GJPICJJJRGTNOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.173,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO","spectrum_id":"CCMSLIB00016221931","spectrum_index":9907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bosentan","exact_mass":551.183,"inchikey":"GJPICJJJRGTNOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.191,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO","spectrum_id":"CCMSLIB00016221932","spectrum_index":9908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nastorazepide","exact_mass":520.268,"inchikey":"VIJCCFFEBCOOIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.276,"smiles":"CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21","spectrum_id":"CCMSLIB00016221933","spectrum_index":9909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-NKT-343","exact_mass":579.248,"inchikey":"PCVSIMQAFWRUEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.256,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016221934","spectrum_index":9910},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SDZ-NKT-343","exact_mass":579.248,"inchikey":"PCVSIMQAFWRUEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":602.238,"smiles":"CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00016221935","spectrum_index":9911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diacetolol","exact_mass":308.174,"inchikey":"AWOGXJOBNAWQSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.182,"smiles":"CC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016221936","spectrum_index":9912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"920978-76-3","exact_mass":413.165,"inchikey":"IYVHLWYVUJGOJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.173,"smiles":"Cc1nc2c(ccc(NC(=O)c3cc4c(ccnc4)n3Cc3cc(F)ccc3)c2)n1C","spectrum_id":"CCMSLIB00016221937","spectrum_index":9913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clodacaine","exact_mass":311.177,"inchikey":"MLUILGIMZAVBDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.185,"smiles":"CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl","spectrum_id":"CCMSLIB00016221938","spectrum_index":9914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesulergine","exact_mass":362.178,"inchikey":"JLVHTNZNKOSCNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.185,"smiles":"CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21","spectrum_id":"CCMSLIB00016221939","spectrum_index":9915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thionisoxetine","exact_mass":287.134,"inchikey":"NDVZIUGCCMZHLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.142,"smiles":"CNCCC(Oc1ccccc1SC)c1ccccc1","spectrum_id":"CCMSLIB00016221940","spectrum_index":9916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucromarone","exact_mass":463.273,"inchikey":"DYGLNTZLBQBOPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.281,"smiles":"CCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2cc(=O)c3ccccc3o2)cc1C","spectrum_id":"CCMSLIB00016221941","spectrum_index":9917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Erythrosin B","exact_mass":835.657,"inchikey":"OALHHIHQOFIMEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":836.665,"smiles":"O=C1OC2(c3ccccc13)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12","spectrum_id":"CCMSLIB00016221942","spectrum_index":9918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BOLMANTALATE","exact_mass":436.296,"inchikey":"NCXAMLZZPQRJGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.304,"smiles":"CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016221943","spectrum_index":9919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iopromide","exact_mass":790.871,"inchikey":"DGAIEPBNLOQYER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":791.879,"smiles":"COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I","spectrum_id":"CCMSLIB00016221944","spectrum_index":9920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famciclovir","exact_mass":321.144,"inchikey":"GGXKWVWZWMLJEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.152,"smiles":"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O","spectrum_id":"CCMSLIB00016221945","spectrum_index":9921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aspartame","exact_mass":294.122,"inchikey":"IAOZJIPTCAWIRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.13,"smiles":"COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O","spectrum_id":"CCMSLIB00016221946","spectrum_index":9922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-181101","exact_mass":369.196,"inchikey":"NRLXAYBZNVHRFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.204,"smiles":"COc1cncnc1N1CCN(CCCc2c[nH]c3c2cc(F)cc3)CC1","spectrum_id":"CCMSLIB00016221947","spectrum_index":9923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitonafide","exact_mass":313.106,"inchikey":"XXVLKDRPHSFIIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.114,"smiles":"CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O","spectrum_id":"CCMSLIB00016221948","spectrum_index":9924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etoricoxib","exact_mass":358.054,"inchikey":"MNJVRJDLRVPLFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.062,"smiles":"Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1","spectrum_id":"CCMSLIB00016221949","spectrum_index":9925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ramipril","exact_mass":416.231,"inchikey":"HDACQVRGBOVJII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.239,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21","spectrum_id":"CCMSLIB00016221951","spectrum_index":9926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sembragiline","exact_mass":342.138,"inchikey":"VMAVCCUQTALHOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.146,"smiles":"CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1","spectrum_id":"CCMSLIB00016221952","spectrum_index":9927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Viminol","exact_mass":362.212,"inchikey":"ZILPIBYANAFGMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.22,"smiles":"CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC","spectrum_id":"CCMSLIB00016221953","spectrum_index":9928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1155028","exact_mass":374.127,"inchikey":"VPZCURYSPDFVIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.135,"smiles":"COc1c2c(cc(F)c1N1CCC(=O)CC1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016221955","spectrum_index":9929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162727","exact_mass":430.2,"inchikey":"JFTFFSBUZRXKSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.208,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016221956","spectrum_index":9930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-y-1015","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.2,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221960","spectrum_index":9931},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-y-1015","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.182,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221961","spectrum_index":9932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1601-18-9","exact_mass":371.092,"inchikey":"OKHORWCUMZIORR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.1,"smiles":"COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2c1cc(OC)cc2","spectrum_id":"CCMSLIB00016221962","spectrum_index":9933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diacetolol","exact_mass":308.174,"inchikey":"AWOGXJOBNAWQSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.182,"smiles":"CC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016221963","spectrum_index":9934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aspartame","exact_mass":294.121,"inchikey":"IAOZJIPTCAWIRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.129,"smiles":"COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O","spectrum_id":"CCMSLIB00016221964","spectrum_index":9935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-181101","exact_mass":369.196,"inchikey":"NRLXAYBZNVHRFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.204,"smiles":"COc1cncnc1N1CCN(CCCc2c[nH]c3c2cc(F)cc3)CC1","spectrum_id":"CCMSLIB00016221965","spectrum_index":9936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitonafide","exact_mass":313.107,"inchikey":"XXVLKDRPHSFIIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.114,"smiles":"CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O","spectrum_id":"CCMSLIB00016221966","spectrum_index":9937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clodacaine","exact_mass":311.177,"inchikey":"MLUILGIMZAVBDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.185,"smiles":"CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl","spectrum_id":"CCMSLIB00016221967","spectrum_index":9938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesulergine","exact_mass":362.177,"inchikey":"JLVHTNZNKOSCNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.185,"smiles":"CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21","spectrum_id":"CCMSLIB00016221968","spectrum_index":9939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ramipril","exact_mass":416.232,"inchikey":"HDACQVRGBOVJII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.239,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21","spectrum_id":"CCMSLIB00016221970","spectrum_index":9940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucromarone","exact_mass":463.273,"inchikey":"DYGLNTZLBQBOPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.281,"smiles":"CCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2cc(=O)c3ccccc3o2)cc1C","spectrum_id":"CCMSLIB00016221971","spectrum_index":9941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Erythrosin B","exact_mass":835.655,"inchikey":"OALHHIHQOFIMEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":836.663,"smiles":"O=C1OC2(c3ccccc13)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12","spectrum_id":"CCMSLIB00016221972","spectrum_index":9942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1601-18-9","exact_mass":371.092,"inchikey":"OKHORWCUMZIORR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.1,"smiles":"COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2c1cc(OC)cc2","spectrum_id":"CCMSLIB00016221973","spectrum_index":9943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iopromide","exact_mass":790.87,"inchikey":"DGAIEPBNLOQYER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":791.878,"smiles":"COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I","spectrum_id":"CCMSLIB00016221974","spectrum_index":9944},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famciclovir","exact_mass":321.144,"inchikey":"GGXKWVWZWMLJEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.134,"smiles":"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O","spectrum_id":"CCMSLIB00016221975","spectrum_index":9945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famciclovir","exact_mass":321.144,"inchikey":"GGXKWVWZWMLJEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.152,"smiles":"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O","spectrum_id":"CCMSLIB00016221976","spectrum_index":9946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etoricoxib","exact_mass":358.054,"inchikey":"MNJVRJDLRVPLFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.062,"smiles":"Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1","spectrum_id":"CCMSLIB00016221977","spectrum_index":9947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sembragiline","exact_mass":342.137,"inchikey":"VMAVCCUQTALHOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.145,"smiles":"CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1","spectrum_id":"CCMSLIB00016221978","spectrum_index":9948},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sembragiline","exact_mass":342.137,"inchikey":"VMAVCCUQTALHOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.127,"smiles":"CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1","spectrum_id":"CCMSLIB00016221979","spectrum_index":9949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1155028","exact_mass":374.128,"inchikey":"VPZCURYSPDFVIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.136,"smiles":"COc1c2c(cc(F)c1N1CCC(=O)CC1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016221980","spectrum_index":9950},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1155028","exact_mass":374.128,"inchikey":"VPZCURYSPDFVIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.118,"smiles":"COc1c2c(cc(F)c1N1CCC(=O)CC1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016221981","spectrum_index":9951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Viminol","exact_mass":362.212,"inchikey":"ZILPIBYANAFGMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.22,"smiles":"CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC","spectrum_id":"CCMSLIB00016221982","spectrum_index":9952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162727","exact_mass":430.201,"inchikey":"JFTFFSBUZRXKSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.208,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016221983","spectrum_index":9953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-y-1015","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.201,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221984","spectrum_index":9954},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-y-1015","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.183,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016221985","spectrum_index":9955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BOLMANTALATE","exact_mass":436.298,"inchikey":"NCXAMLZZPQRJGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.306,"smiles":"CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016221986","spectrum_index":9956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diacetolol","exact_mass":308.174,"inchikey":"AWOGXJOBNAWQSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.182,"smiles":"CC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016221987","spectrum_index":9957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"920978-76-3","exact_mass":413.166,"inchikey":"IYVHLWYVUJGOJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.173,"smiles":"Cc1nc2c(ccc(NC(=O)c3cc4c(ccnc4)n3Cc3cc(F)ccc3)c2)n1C","spectrum_id":"CCMSLIB00016221988","spectrum_index":9958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-181101","exact_mass":369.196,"inchikey":"NRLXAYBZNVHRFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.204,"smiles":"COc1cncnc1N1CCN(CCCc2c[nH]c3c2cc(F)cc3)CC1","spectrum_id":"CCMSLIB00016221989","spectrum_index":9959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitonafide","exact_mass":313.107,"inchikey":"XXVLKDRPHSFIIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.114,"smiles":"CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O","spectrum_id":"CCMSLIB00016221990","spectrum_index":9960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clodacaine","exact_mass":311.177,"inchikey":"MLUILGIMZAVBDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.185,"smiles":"CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl","spectrum_id":"CCMSLIB00016221991","spectrum_index":9961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesulergine","exact_mass":362.178,"inchikey":"JLVHTNZNKOSCNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.186,"smiles":"CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21","spectrum_id":"CCMSLIB00016221992","spectrum_index":9962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thionisoxetine","exact_mass":287.134,"inchikey":"NDVZIUGCCMZHLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.142,"smiles":"CNCCC(Oc1ccccc1SC)c1ccccc1","spectrum_id":"CCMSLIB00016221993","spectrum_index":9963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ramipril","exact_mass":416.231,"inchikey":"HDACQVRGBOVJII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.239,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21","spectrum_id":"CCMSLIB00016221994","spectrum_index":9964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Erythrosin B","exact_mass":835.655,"inchikey":"OALHHIHQOFIMEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":836.663,"smiles":"O=C1OC2(c3ccccc13)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12","spectrum_id":"CCMSLIB00016221995","spectrum_index":9965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1601-18-9","exact_mass":371.092,"inchikey":"OKHORWCUMZIORR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.1,"smiles":"COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2c1cc(OC)cc2","spectrum_id":"CCMSLIB00016221996","spectrum_index":9966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iopromide","exact_mass":790.869,"inchikey":"DGAIEPBNLOQYER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":791.876,"smiles":"COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I","spectrum_id":"CCMSLIB00016221997","spectrum_index":9967},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famciclovir","exact_mass":321.144,"inchikey":"GGXKWVWZWMLJEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.133,"smiles":"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O","spectrum_id":"CCMSLIB00016221998","spectrum_index":9968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famciclovir","exact_mass":321.144,"inchikey":"GGXKWVWZWMLJEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.151,"smiles":"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O","spectrum_id":"CCMSLIB00016221999","spectrum_index":9969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aspartame","exact_mass":294.122,"inchikey":"IAOZJIPTCAWIRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.13,"smiles":"COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O","spectrum_id":"CCMSLIB00016222000","spectrum_index":9970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etoricoxib","exact_mass":358.055,"inchikey":"MNJVRJDLRVPLFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.062,"smiles":"Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1","spectrum_id":"CCMSLIB00016222001","spectrum_index":9971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sembragiline","exact_mass":342.138,"inchikey":"VMAVCCUQTALHOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.146,"smiles":"CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1","spectrum_id":"CCMSLIB00016222003","spectrum_index":9972},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sembragiline","exact_mass":342.138,"inchikey":"VMAVCCUQTALHOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.128,"smiles":"CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1","spectrum_id":"CCMSLIB00016222004","spectrum_index":9973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1155028","exact_mass":374.128,"inchikey":"VPZCURYSPDFVIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.135,"smiles":"COc1c2c(cc(F)c1N1CCC(=O)CC1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222005","spectrum_index":9974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Viminol","exact_mass":362.213,"inchikey":"ZILPIBYANAFGMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.221,"smiles":"CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC","spectrum_id":"CCMSLIB00016222007","spectrum_index":9975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162727","exact_mass":430.201,"inchikey":"JFTFFSBUZRXKSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.209,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016222008","spectrum_index":9976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucromarone","exact_mass":463.273,"inchikey":"DYGLNTZLBQBOPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.281,"smiles":"CCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2cc(=O)c3ccccc3o2)cc1C","spectrum_id":"CCMSLIB00016222009","spectrum_index":9977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-Gingerol","exact_mass":294.184,"inchikey":"NLDDIKRKFXEWBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.191,"smiles":"CCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1","spectrum_id":"CCMSLIB00016222010","spectrum_index":9978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-y-1015","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.2,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016222011","spectrum_index":9979},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-y-1015","exact_mass":466.193,"inchikey":"YAWBFCPZMALJCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.182,"smiles":"CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1","spectrum_id":"CCMSLIB00016222012","spectrum_index":9980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142344-87-4","exact_mass":347.159,"inchikey":"LECUGLHMNZTZQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.167,"smiles":"NC(=O)c1c(N)n(C2OC(CNCc3ccccc3)C(O)C2O)cn1","spectrum_id":"CCMSLIB00016222013","spectrum_index":9981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiglitazone","exact_mass":357.115,"inchikey":"YASAKCUCGLMORW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.122,"smiles":"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016222014","spectrum_index":9982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seclidemstat","exact_mass":450.113,"inchikey":"MVSQDUZRRVBYLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.121,"smiles":"CC(=NNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1","spectrum_id":"CCMSLIB00016222015","spectrum_index":9983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-705498","exact_mass":428.046,"inchikey":"JYILLRHXRVTRSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.053,"smiles":"O=C(Nc1ccccc1Br)NC1CCN(c2ncc(C(F)(F)F)cc2)C1","spectrum_id":"CCMSLIB00016222016","spectrum_index":9984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vebufloxacin","exact_mass":359.164,"inchikey":"JATLJHBAMQKRDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.172,"smiles":"CC1CCc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31","spectrum_id":"CCMSLIB00016222017","spectrum_index":9985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(+)-Ajmaline","exact_mass":326.2,"inchikey":"CJDRUOGAGYHKKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O","spectrum_id":"CCMSLIB00016222018","spectrum_index":9986},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artilide","exact_mass":370.229,"inchikey":"UAARDOOBGJGDJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.226,"smiles":"CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016222019","spectrum_index":9987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artilide","exact_mass":370.229,"inchikey":"UAARDOOBGJGDJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.237,"smiles":"CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016222020","spectrum_index":9988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quetiapine","exact_mass":383.167,"inchikey":"URKOMYMAXPYINW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.175,"smiles":"OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1","spectrum_id":"CCMSLIB00016222022","spectrum_index":9989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK256066","exact_mass":518.163,"inchikey":"JFHROPTYMMSOLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.171,"smiles":"COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1","spectrum_id":"CCMSLIB00016222023","spectrum_index":9990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Drobuline","exact_mass":283.194,"inchikey":"DAIZVBCVNQSHLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.202,"smiles":"CC(C)NCC(O)CC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016222024","spectrum_index":9991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Comeib","exact_mass":321.123,"inchikey":"YZIWCURGXWGKPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.13,"smiles":"CN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc2C1=O","spectrum_id":"CCMSLIB00016222025","spectrum_index":9992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apatinib","exact_mass":397.191,"inchikey":"WPEWQEMJFLWMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.198,"smiles":"N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1","spectrum_id":"CCMSLIB00016222026","spectrum_index":9993},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-433796","exact_mass":430.145,"inchikey":"HXEHCCYOTHDPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.135,"smiles":"CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21","spectrum_id":"CCMSLIB00016222027","spectrum_index":9994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-433796","exact_mass":430.146,"inchikey":"HXEHCCYOTHDPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.153,"smiles":"CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21","spectrum_id":"CCMSLIB00016222028","spectrum_index":9995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carburazepam","exact_mass":329.093,"inchikey":"HFFJORVBQWPILU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.101,"smiles":"CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016222029","spectrum_index":9996},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LCL161","exact_mass":500.226,"inchikey":"UFPFGVNKHCLJJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.216,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1","spectrum_id":"CCMSLIB00016222030","spectrum_index":9997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LCL161","exact_mass":500.226,"inchikey":"UFPFGVNKHCLJJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.234,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1","spectrum_id":"CCMSLIB00016222031","spectrum_index":9998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4027559","exact_mass":366.195,"inchikey":"RVDKWRMPVLGQBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.203,"smiles":"CCOC(CN)Cc1ccc(OCc2c(C)oc(-c3ccccc3)n2)cc1","spectrum_id":"CCMSLIB00016222033","spectrum_index":9999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"McN5691","exact_mass":457.262,"inchikey":"HQDXNTRZJRNPLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.27,"smiles":"COc1cc(CCC(C)N(C)CCc2cc(OC)c(OC)cc2)c(C#Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016222034","spectrum_index":10000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adaprolol","exact_mass":429.289,"inchikey":"IPGLIOFIFLXLKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.297,"smiles":"CC(C)NCC(O)COc1ccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1","spectrum_id":"CCMSLIB00016222035","spectrum_index":10001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.172,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.18,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016222036","spectrum_index":10002},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milfasartan","exact_mass":554.21,"inchikey":"QVFVAKQHELFATN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.2,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1","spectrum_id":"CCMSLIB00016222037","spectrum_index":10003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milfasartan","exact_mass":554.21,"inchikey":"QVFVAKQHELFATN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.218,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1","spectrum_id":"CCMSLIB00016222038","spectrum_index":10004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7552708","exact_mass":474.264,"inchikey":"HEJSSPHGFQDYCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.271,"smiles":"CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12","spectrum_id":"CCMSLIB00016222039","spectrum_index":10005},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7552708","exact_mass":474.264,"inchikey":"HEJSSPHGFQDYCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.253,"smiles":"CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12","spectrum_id":"CCMSLIB00016222040","spectrum_index":10006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1356331-63-9","exact_mass":443.257,"inchikey":"AYBWWXMNUCPFMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.265,"smiles":"Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)CCC3)cc1","spectrum_id":"CCMSLIB00016222041","spectrum_index":10007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142344-87-4","exact_mass":347.16,"inchikey":"LECUGLHMNZTZQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.168,"smiles":"NC(=O)c1c(N)n(C2OC(CNCc3ccccc3)C(O)C2O)cn1","spectrum_id":"CCMSLIB00016222042","spectrum_index":10008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(+)-Ajmaline","exact_mass":326.2,"inchikey":"CJDRUOGAGYHKKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O","spectrum_id":"CCMSLIB00016222043","spectrum_index":10009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiglitazone","exact_mass":357.116,"inchikey":"YASAKCUCGLMORW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.124,"smiles":"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016222044","spectrum_index":10010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artilide","exact_mass":370.23,"inchikey":"UAARDOOBGJGDJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.237,"smiles":"CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016222045","spectrum_index":10011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Drobuline","exact_mass":283.194,"inchikey":"DAIZVBCVNQSHLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.202,"smiles":"CC(C)NCC(O)CC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016222046","spectrum_index":10012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seclidemstat","exact_mass":450.113,"inchikey":"MVSQDUZRRVBYLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.121,"smiles":"CC(=NNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1","spectrum_id":"CCMSLIB00016222047","spectrum_index":10013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4027559","exact_mass":366.195,"inchikey":"RVDKWRMPVLGQBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.203,"smiles":"CCOC(CN)Cc1ccc(OCc2c(C)oc(-c3ccccc3)n2)cc1","spectrum_id":"CCMSLIB00016222048","spectrum_index":10014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-705498","exact_mass":428.047,"inchikey":"JYILLRHXRVTRSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.054,"smiles":"O=C(Nc1ccccc1Br)NC1CCN(c2ncc(C(F)(F)F)cc2)C1","spectrum_id":"CCMSLIB00016222049","spectrum_index":10015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Osanetant","exact_mass":605.257,"inchikey":"DZOJBGLFWINFBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.265,"smiles":"CC(=O)N(C)C1(c2ccccc2)CCN(CCCC2(c3cc(Cl)c(Cl)cc3)CCCN(C(=O)c3ccccc3)C2)CC1","spectrum_id":"CCMSLIB00016222050","spectrum_index":10016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1356331-63-9","exact_mass":443.258,"inchikey":"AYBWWXMNUCPFMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.266,"smiles":"Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)CCC3)cc1","spectrum_id":"CCMSLIB00016222051","spectrum_index":10017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vebufloxacin","exact_mass":359.164,"inchikey":"JATLJHBAMQKRDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.172,"smiles":"CC1CCc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31","spectrum_id":"CCMSLIB00016222052","spectrum_index":10018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quetiapine","exact_mass":383.167,"inchikey":"URKOMYMAXPYINW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.175,"smiles":"OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1","spectrum_id":"CCMSLIB00016222054","spectrum_index":10019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK256066","exact_mass":518.163,"inchikey":"JFHROPTYMMSOLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.17,"smiles":"COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1","spectrum_id":"CCMSLIB00016222055","spectrum_index":10020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Comeib","exact_mass":321.123,"inchikey":"YZIWCURGXWGKPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.131,"smiles":"CN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc2C1=O","spectrum_id":"CCMSLIB00016222056","spectrum_index":10021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apatinib","exact_mass":397.191,"inchikey":"WPEWQEMJFLWMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.199,"smiles":"N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1","spectrum_id":"CCMSLIB00016222057","spectrum_index":10022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-433796","exact_mass":430.146,"inchikey":"HXEHCCYOTHDPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.153,"smiles":"CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21","spectrum_id":"CCMSLIB00016222058","spectrum_index":10023},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-433796","exact_mass":430.146,"inchikey":"HXEHCCYOTHDPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.135,"smiles":"CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21","spectrum_id":"CCMSLIB00016222059","spectrum_index":10024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carburazepam","exact_mass":329.094,"inchikey":"HFFJORVBQWPILU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.101,"smiles":"CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016222060","spectrum_index":10025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LCL161","exact_mass":500.226,"inchikey":"UFPFGVNKHCLJJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.234,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1","spectrum_id":"CCMSLIB00016222063","spectrum_index":10026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"McN5691","exact_mass":457.263,"inchikey":"HQDXNTRZJRNPLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.27,"smiles":"COc1cc(CCC(C)N(C)CCc2cc(OC)c(OC)cc2)c(C#Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016222064","spectrum_index":10027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adaprolol","exact_mass":429.289,"inchikey":"IPGLIOFIFLXLKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.297,"smiles":"CC(C)NCC(O)COc1ccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1","spectrum_id":"CCMSLIB00016222065","spectrum_index":10028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.173,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.181,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016222066","spectrum_index":10029},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milfasartan","exact_mass":554.21,"inchikey":"QVFVAKQHELFATN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.2,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1","spectrum_id":"CCMSLIB00016222068","spectrum_index":10030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milfasartan","exact_mass":554.21,"inchikey":"QVFVAKQHELFATN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.218,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1","spectrum_id":"CCMSLIB00016222069","spectrum_index":10031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7552708","exact_mass":474.263,"inchikey":"HEJSSPHGFQDYCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.271,"smiles":"CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12","spectrum_id":"CCMSLIB00016222070","spectrum_index":10032},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7552708","exact_mass":474.263,"inchikey":"HEJSSPHGFQDYCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.253,"smiles":"CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12","spectrum_id":"CCMSLIB00016222071","spectrum_index":10033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"142344-87-4","exact_mass":347.159,"inchikey":"LECUGLHMNZTZQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.167,"smiles":"NC(=O)c1c(N)n(C2OC(CNCc3ccccc3)C(O)C2O)cn1","spectrum_id":"CCMSLIB00016222072","spectrum_index":10034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(+)-Ajmaline","exact_mass":326.2,"inchikey":"CJDRUOGAGYHKKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.207,"smiles":"CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O","spectrum_id":"CCMSLIB00016222073","spectrum_index":10035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiglitazone","exact_mass":357.115,"inchikey":"YASAKCUCGLMORW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.123,"smiles":"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016222074","spectrum_index":10036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artilide","exact_mass":370.229,"inchikey":"UAARDOOBGJGDJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.237,"smiles":"CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016222075","spectrum_index":10037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Drobuline","exact_mass":283.194,"inchikey":"DAIZVBCVNQSHLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.202,"smiles":"CC(C)NCC(O)CC(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016222076","spectrum_index":10038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Seclidemstat","exact_mass":450.113,"inchikey":"MVSQDUZRRVBYLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.121,"smiles":"CC(=NNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1","spectrum_id":"CCMSLIB00016222077","spectrum_index":10039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4027559","exact_mass":366.195,"inchikey":"RVDKWRMPVLGQBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.203,"smiles":"CCOC(CN)Cc1ccc(OCc2c(C)oc(-c3ccccc3)n2)cc1","spectrum_id":"CCMSLIB00016222078","spectrum_index":10040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-705498","exact_mass":428.046,"inchikey":"JYILLRHXRVTRSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.054,"smiles":"O=C(Nc1ccccc1Br)NC1CCN(c2ncc(C(F)(F)F)cc2)C1","spectrum_id":"CCMSLIB00016222079","spectrum_index":10041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Osanetant","exact_mass":605.257,"inchikey":"DZOJBGLFWINFBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.265,"smiles":"CC(=O)N(C)C1(c2ccccc2)CCN(CCCC2(c3cc(Cl)c(Cl)cc3)CCCN(C(=O)c3ccccc3)C2)CC1","spectrum_id":"CCMSLIB00016222080","spectrum_index":10042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1356331-63-9","exact_mass":443.258,"inchikey":"AYBWWXMNUCPFMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.266,"smiles":"Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)CCC3)cc1","spectrum_id":"CCMSLIB00016222081","spectrum_index":10043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quetiapine","exact_mass":383.167,"inchikey":"URKOMYMAXPYINW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.175,"smiles":"OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1","spectrum_id":"CCMSLIB00016222082","spectrum_index":10044},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quetiapine","exact_mass":383.167,"inchikey":"URKOMYMAXPYINW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.157,"smiles":"OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1","spectrum_id":"CCMSLIB00016222083","spectrum_index":10045},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK256066","exact_mass":518.163,"inchikey":"JFHROPTYMMSOLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.153,"smiles":"COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1","spectrum_id":"CCMSLIB00016222084","spectrum_index":10046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK256066","exact_mass":518.163,"inchikey":"JFHROPTYMMSOLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.171,"smiles":"COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1","spectrum_id":"CCMSLIB00016222085","spectrum_index":10047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Comeib","exact_mass":321.123,"inchikey":"YZIWCURGXWGKPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.131,"smiles":"CN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc2C1=O","spectrum_id":"CCMSLIB00016222086","spectrum_index":10048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apatinib","exact_mass":397.191,"inchikey":"WPEWQEMJFLWMLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.198,"smiles":"N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1","spectrum_id":"CCMSLIB00016222087","spectrum_index":10049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-433796","exact_mass":430.145,"inchikey":"HXEHCCYOTHDPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.153,"smiles":"CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21","spectrum_id":"CCMSLIB00016222088","spectrum_index":10050},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-433796","exact_mass":430.145,"inchikey":"HXEHCCYOTHDPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.135,"smiles":"CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21","spectrum_id":"CCMSLIB00016222089","spectrum_index":10051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carburazepam","exact_mass":329.093,"inchikey":"HFFJORVBQWPILU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.101,"smiles":"CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016222090","spectrum_index":10052},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Roxadustat","exact_mass":352.106,"inchikey":"YOZBGTLTNGAVFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.095,"smiles":"Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1","spectrum_id":"CCMSLIB00016222091","spectrum_index":10053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LCL161","exact_mass":500.226,"inchikey":"UFPFGVNKHCLJJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.234,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1","spectrum_id":"CCMSLIB00016222092","spectrum_index":10054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"McN5691","exact_mass":457.262,"inchikey":"HQDXNTRZJRNPLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.27,"smiles":"COc1cc(CCC(C)N(C)CCc2cc(OC)c(OC)cc2)c(C#Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016222094","spectrum_index":10055},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.172,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.162,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016222095","spectrum_index":10056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.172,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.18,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016222096","spectrum_index":10057},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milfasartan","exact_mass":554.21,"inchikey":"QVFVAKQHELFATN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.2,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1","spectrum_id":"CCMSLIB00016222097","spectrum_index":10058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milfasartan","exact_mass":554.21,"inchikey":"QVFVAKQHELFATN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.218,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1","spectrum_id":"CCMSLIB00016222098","spectrum_index":10059},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7552708","exact_mass":474.264,"inchikey":"HEJSSPHGFQDYCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.254,"smiles":"CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12","spectrum_id":"CCMSLIB00016222099","spectrum_index":10060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7552708","exact_mass":474.264,"inchikey":"HEJSSPHGFQDYCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.272,"smiles":"CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12","spectrum_id":"CCMSLIB00016222100","spectrum_index":10061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amiprilose","exact_mass":305.184,"inchikey":"YXBQLONCIPUQKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.192,"smiles":"CN(C)CCCOC1C(C(O)CO)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016222101","spectrum_index":10062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfaclomide","exact_mass":312.045,"inchikey":"JQBLWVSZNZIWFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.053,"smiles":"Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1","spectrum_id":"CCMSLIB00016222102","spectrum_index":10063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"APC-104","exact_mass":312.114,"inchikey":"HESZUPIXRNZIOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.122,"smiles":"Clc1cc2c(cc1)N=c1ccccc1=C(N1CCNCC1)N2","spectrum_id":"CCMSLIB00016222103","spectrum_index":10064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pargolol","exact_mass":277.168,"inchikey":"UFNAECVCKNHAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.176,"smiles":"C#CCOc1ccccc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016222104","spectrum_index":10065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7275972","exact_mass":309.184,"inchikey":"PTFWIEPQFSAZJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.192,"smiles":"CC(C)NC(C)C(O)(c1ccccc1)c1nc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016222105","spectrum_index":10066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160780","exact_mass":360.135,"inchikey":"WIQDKBBHMUFXBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.143,"smiles":"CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl","spectrum_id":"CCMSLIB00016222106","spectrum_index":10067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"115931-65-2","exact_mass":506.204,"inchikey":"KVRVFYBZHKPBDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.212,"smiles":"N#Cc1c2N(C(=O)CN3CCN(Cc4ccccc4)CC3)CC=C(c3cc(C(F)(F)F)ccc3)n2nc1","spectrum_id":"CCMSLIB00016222107","spectrum_index":10068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ROPITOIN","exact_mass":483.253,"inchikey":"QAKVGHCHHKKDBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.261,"smiles":"COc1ccc(C2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1","spectrum_id":"CCMSLIB00016222108","spectrum_index":10069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE5688","exact_mass":438.004,"inchikey":"NWQGDIBCFLDHDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.012,"smiles":"O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1c(OC(F)(F)F)cc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016222109","spectrum_index":10070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FENTICONAZOLE","exact_mass":454.067,"inchikey":"ZCJYUTQZBAIHBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.075,"smiles":"Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016222110","spectrum_index":10071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL157149","exact_mass":520.095,"inchikey":"NMOHILMYXVQGHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.103,"smiles":"CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016222111","spectrum_index":10072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163513","exact_mass":454.073,"inchikey":"GWYBZYSQGNYUGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.081,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(NC(=O)C(C)N)n1","spectrum_id":"CCMSLIB00016222112","spectrum_index":10073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nuvenzepine","exact_mass":336.159,"inchikey":"HPKYRXAEGNUARA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.167,"smiles":"CN1CCC(C(=O)N2c3ccccc3NC(=O)c3c2nccc3)CC1","spectrum_id":"CCMSLIB00016222113","spectrum_index":10074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JAK3-IN-7","exact_mass":324.17,"inchikey":"YAGUGWDMCPHBFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.178,"smiles":"CC1CN(C(=O)CC#N)C12CCCN(c1c3cc[nH]c3ncn1)C2","spectrum_id":"CCMSLIB00016222114","spectrum_index":10075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"451492-95-8","exact_mass":506.2,"inchikey":"ZAJXXUDARPGGOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.208,"smiles":"C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016222115","spectrum_index":10076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1155419-89-8","exact_mass":442.189,"inchikey":"MIXIIJCBELCMCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.197,"smiles":"Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016222116","spectrum_index":10077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bunaftine","exact_mass":326.236,"inchikey":"WWGZXRYELYWJBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.244,"smiles":"CCCCN(CCN(CC)CC)C(=O)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016222117","spectrum_index":10078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lubeluzole","exact_mass":433.164,"inchikey":"OZFSWVOEXHGDES-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.172,"smiles":"CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2cc(F)c(F)cc2)CC1","spectrum_id":"CCMSLIB00016222118","spectrum_index":10079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amperozide","exact_mass":401.228,"inchikey":"NNAIYOXJNVGUOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.236,"smiles":"CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016222119","spectrum_index":10080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(1S)-N-TERT-BUTYL-4,4-DIPHENYLCYCLOPENT-2-EN-1-AMINE","exact_mass":291.199,"inchikey":"QMTVTICJRCJOFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.207,"smiles":"CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1","spectrum_id":"CCMSLIB00016222120","spectrum_index":10081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163648","exact_mass":568.227,"inchikey":"KJCGYCVLJYQTSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.235,"smiles":"Cc1c(NCCN2CCCC2)cc(C(=O)C(C)(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1","spectrum_id":"CCMSLIB00016222121","spectrum_index":10082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KRG-3332 free base","exact_mass":523.305,"inchikey":"CTMYLDUPTAZFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.313,"smiles":"CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016222122","spectrum_index":10083},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 28654","exact_mass":506.219,"inchikey":"WUEHURHTEPWPPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.208,"smiles":"CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1","spectrum_id":"CCMSLIB00016222124","spectrum_index":10084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 28654","exact_mass":506.219,"inchikey":"WUEHURHTEPWPPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.226,"smiles":"CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1","spectrum_id":"CCMSLIB00016222125","spectrum_index":10085},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tbc3342","exact_mass":524.145,"inchikey":"PDGIENBVJWBSNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.134,"smiles":"O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016222126","spectrum_index":10086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tbc3342","exact_mass":524.145,"inchikey":"PDGIENBVJWBSNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.152,"smiles":"O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016222127","spectrum_index":10087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amiprilose","exact_mass":305.185,"inchikey":"YXBQLONCIPUQKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.192,"smiles":"CN(C)CCCOC1C(C(O)CO)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016222128","spectrum_index":10088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163513","exact_mass":454.073,"inchikey":"GWYBZYSQGNYUGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.08,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(NC(=O)C(C)N)n1","spectrum_id":"CCMSLIB00016222129","spectrum_index":10089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfaclomide","exact_mass":312.045,"inchikey":"JQBLWVSZNZIWFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.053,"smiles":"Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1","spectrum_id":"CCMSLIB00016222130","spectrum_index":10090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JAK3-IN-7","exact_mass":324.17,"inchikey":"YAGUGWDMCPHBFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.178,"smiles":"CC1CN(C(=O)CC#N)C12CCCN(c1c3cc[nH]c3ncn1)C2","spectrum_id":"CCMSLIB00016222131","spectrum_index":10091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"APC-104","exact_mass":312.114,"inchikey":"HESZUPIXRNZIOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.122,"smiles":"Clc1cc2c(cc1)N=c1ccccc1=C(N1CCNCC1)N2","spectrum_id":"CCMSLIB00016222132","spectrum_index":10092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pargolol","exact_mass":277.168,"inchikey":"UFNAECVCKNHAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.176,"smiles":"C#CCOc1ccccc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016222133","spectrum_index":10093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7275972","exact_mass":309.184,"inchikey":"PTFWIEPQFSAZJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.192,"smiles":"CC(C)NC(C)C(O)(c1ccccc1)c1nc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016222134","spectrum_index":10094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"451492-95-8","exact_mass":506.199,"inchikey":"ZAJXXUDARPGGOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.207,"smiles":"C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016222135","spectrum_index":10095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(1S)-N-TERT-BUTYL-4,4-DIPHENYLCYCLOPENT-2-EN-1-AMINE","exact_mass":291.199,"inchikey":"QMTVTICJRCJOFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.207,"smiles":"CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1","spectrum_id":"CCMSLIB00016222136","spectrum_index":10096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160780","exact_mass":360.135,"inchikey":"WIQDKBBHMUFXBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.143,"smiles":"CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl","spectrum_id":"CCMSLIB00016222137","spectrum_index":10097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"115931-65-2","exact_mass":506.204,"inchikey":"KVRVFYBZHKPBDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.212,"smiles":"N#Cc1c2N(C(=O)CN3CCN(Cc4ccccc4)CC3)CC=C(c3cc(C(F)(F)F)ccc3)n2nc1","spectrum_id":"CCMSLIB00016222138","spectrum_index":10098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ROPITOIN","exact_mass":483.253,"inchikey":"QAKVGHCHHKKDBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.261,"smiles":"COc1ccc(C2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1","spectrum_id":"CCMSLIB00016222139","spectrum_index":10099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE5688","exact_mass":438.004,"inchikey":"NWQGDIBCFLDHDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.011,"smiles":"O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1c(OC(F)(F)F)cc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016222140","spectrum_index":10100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FENTICONAZOLE","exact_mass":454.068,"inchikey":"ZCJYUTQZBAIHBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.075,"smiles":"Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016222141","spectrum_index":10101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL157149","exact_mass":520.096,"inchikey":"NMOHILMYXVQGHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.104,"smiles":"CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016222142","spectrum_index":10102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nuvenzepine","exact_mass":336.159,"inchikey":"HPKYRXAEGNUARA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.167,"smiles":"CN1CCC(C(=O)N2c3ccccc3NC(=O)c3c2nccc3)CC1","spectrum_id":"CCMSLIB00016222143","spectrum_index":10103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1155419-89-8","exact_mass":442.19,"inchikey":"MIXIIJCBELCMCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.197,"smiles":"Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016222144","spectrum_index":10104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lubeluzole","exact_mass":433.164,"inchikey":"OZFSWVOEXHGDES-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.171,"smiles":"CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2cc(F)c(F)cc2)CC1","spectrum_id":"CCMSLIB00016222145","spectrum_index":10105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amperozide","exact_mass":401.228,"inchikey":"NNAIYOXJNVGUOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.236,"smiles":"CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016222147","spectrum_index":10106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163648","exact_mass":568.229,"inchikey":"KJCGYCVLJYQTSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.237,"smiles":"Cc1c(NCCN2CCCC2)cc(C(=O)C(C)(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1","spectrum_id":"CCMSLIB00016222148","spectrum_index":10107},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 28654","exact_mass":506.219,"inchikey":"WUEHURHTEPWPPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.209,"smiles":"CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1","spectrum_id":"CCMSLIB00016222149","spectrum_index":10108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 28654","exact_mass":506.219,"inchikey":"WUEHURHTEPWPPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.227,"smiles":"CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1","spectrum_id":"CCMSLIB00016222150","spectrum_index":10109},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KRG-3332 free base","exact_mass":523.305,"inchikey":"CTMYLDUPTAZFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.295,"smiles":"CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016222151","spectrum_index":10110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KRG-3332 free base","exact_mass":523.305,"inchikey":"CTMYLDUPTAZFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.313,"smiles":"CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016222152","spectrum_index":10111},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tbc3342","exact_mass":524.145,"inchikey":"PDGIENBVJWBSNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.135,"smiles":"O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016222153","spectrum_index":10112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tbc3342","exact_mass":524.145,"inchikey":"PDGIENBVJWBSNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.153,"smiles":"O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016222154","spectrum_index":10113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amiprilose","exact_mass":305.184,"inchikey":"YXBQLONCIPUQKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.192,"smiles":"CN(C)CCCOC1C(C(O)CO)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016222155","spectrum_index":10114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163513","exact_mass":454.073,"inchikey":"GWYBZYSQGNYUGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.081,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(NC(=O)C(C)N)n1","spectrum_id":"CCMSLIB00016222156","spectrum_index":10115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfaclomide","exact_mass":312.045,"inchikey":"JQBLWVSZNZIWFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.052,"smiles":"Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1","spectrum_id":"CCMSLIB00016222157","spectrum_index":10116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"APC-104","exact_mass":312.114,"inchikey":"HESZUPIXRNZIOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.122,"smiles":"Clc1cc2c(cc1)N=c1ccccc1=C(N1CCNCC1)N2","spectrum_id":"CCMSLIB00016222158","spectrum_index":10117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pargolol","exact_mass":277.168,"inchikey":"UFNAECVCKNHAKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.176,"smiles":"C#CCOc1ccccc1OCC(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00016222159","spectrum_index":10118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7275972","exact_mass":309.184,"inchikey":"PTFWIEPQFSAZJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.192,"smiles":"CC(C)NC(C)C(O)(c1ccccc1)c1nc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016222160","spectrum_index":10119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(1S)-N-TERT-BUTYL-4,4-DIPHENYLCYCLOPENT-2-EN-1-AMINE","exact_mass":291.199,"inchikey":"QMTVTICJRCJOFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.206,"smiles":"CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1","spectrum_id":"CCMSLIB00016222161","spectrum_index":10120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160780","exact_mass":360.135,"inchikey":"WIQDKBBHMUFXBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.143,"smiles":"CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl","spectrum_id":"CCMSLIB00016222162","spectrum_index":10121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"115931-65-2","exact_mass":506.203,"inchikey":"KVRVFYBZHKPBDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.211,"smiles":"N#Cc1c2N(C(=O)CN3CCN(Cc4ccccc4)CC3)CC=C(c3cc(C(F)(F)F)ccc3)n2nc1","spectrum_id":"CCMSLIB00016222163","spectrum_index":10122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ROPITOIN","exact_mass":483.253,"inchikey":"QAKVGHCHHKKDBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.261,"smiles":"COc1ccc(C2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1","spectrum_id":"CCMSLIB00016222164","spectrum_index":10123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE5688","exact_mass":438.004,"inchikey":"NWQGDIBCFLDHDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.012,"smiles":"O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1c(OC(F)(F)F)cc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016222165","spectrum_index":10124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FENTICONAZOLE","exact_mass":454.068,"inchikey":"ZCJYUTQZBAIHBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.076,"smiles":"Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1","spectrum_id":"CCMSLIB00016222166","spectrum_index":10125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nuvenzepine","exact_mass":336.159,"inchikey":"HPKYRXAEGNUARA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.167,"smiles":"CN1CCC(C(=O)N2c3ccccc3NC(=O)c3c2nccc3)CC1","spectrum_id":"CCMSLIB00016222167","spectrum_index":10126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JAK3-IN-7","exact_mass":324.17,"inchikey":"YAGUGWDMCPHBFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.178,"smiles":"CC1CN(C(=O)CC#N)C12CCCN(c1c3cc[nH]c3ncn1)C2","spectrum_id":"CCMSLIB00016222168","spectrum_index":10127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"451492-95-8","exact_mass":506.2,"inchikey":"ZAJXXUDARPGGOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.208,"smiles":"C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016222169","spectrum_index":10128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1155419-89-8","exact_mass":442.19,"inchikey":"MIXIIJCBELCMCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.198,"smiles":"Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016222170","spectrum_index":10129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lubeluzole","exact_mass":433.164,"inchikey":"OZFSWVOEXHGDES-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.172,"smiles":"CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2cc(F)c(F)cc2)CC1","spectrum_id":"CCMSLIB00016222171","spectrum_index":10130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amperozide","exact_mass":401.228,"inchikey":"NNAIYOXJNVGUOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.236,"smiles":"CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016222172","spectrum_index":10131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163648","exact_mass":568.227,"inchikey":"KJCGYCVLJYQTSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.235,"smiles":"Cc1c(NCCN2CCCC2)cc(C(=O)C(C)(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1","spectrum_id":"CCMSLIB00016222173","spectrum_index":10132},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 28654","exact_mass":506.219,"inchikey":"WUEHURHTEPWPPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.209,"smiles":"CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1","spectrum_id":"CCMSLIB00016222174","spectrum_index":10133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 28654","exact_mass":506.219,"inchikey":"WUEHURHTEPWPPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.227,"smiles":"CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1","spectrum_id":"CCMSLIB00016222175","spectrum_index":10134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KRG-3332 free base","exact_mass":523.305,"inchikey":"CTMYLDUPTAZFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.313,"smiles":"CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016222176","spectrum_index":10135},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KRG-3332 free base","exact_mass":523.305,"inchikey":"CTMYLDUPTAZFCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.295,"smiles":"CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016222177","spectrum_index":10136},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tbc3342","exact_mass":524.144,"inchikey":"PDGIENBVJWBSNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.133,"smiles":"O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016222178","spectrum_index":10137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tbc3342","exact_mass":524.144,"inchikey":"PDGIENBVJWBSNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.152,"smiles":"O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016222179","spectrum_index":10138},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL157149","exact_mass":520.095,"inchikey":"NMOHILMYXVQGHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.085,"smiles":"CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016222180","spectrum_index":10139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL157149","exact_mass":520.095,"inchikey":"NMOHILMYXVQGHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.103,"smiles":"CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016222181","spectrum_index":10140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sdz ICT 322","exact_mass":298.132,"inchikey":"NVYPANNIKFKQTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.14,"smiles":"CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12","spectrum_id":"CCMSLIB00016222182","spectrum_index":10141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ME-344","exact_mass":348.136,"inchikey":"QVCAATSEPLQVBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.144,"smiles":"Cc1c(O)ccc2c1OCC(c1ccc(O)cc1)C2c1ccc(O)cc1","spectrum_id":"CCMSLIB00016222183","spectrum_index":10142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ns-398","exact_mass":314.093,"inchikey":"KTDZCOWXCWUPEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.101,"smiles":"CS(=O)(=O)Nc1c(OC2CCCCC2)cc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016222184","spectrum_index":10143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163164","exact_mass":557.016,"inchikey":"IHTIRJKBBJEGHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.023,"smiles":"O=C(Nc1ccc(Br)c2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222185","spectrum_index":10144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3787155","exact_mass":498.142,"inchikey":"FNUIAXIWDUBUGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.15,"smiles":"CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2","spectrum_id":"CCMSLIB00016222186","spectrum_index":10145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"212631-79-3","exact_mass":477.976,"inchikey":"GFMMXOIFOQCCGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.984,"smiles":"O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016222187","spectrum_index":10146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159582","exact_mass":468.931,"inchikey":"PWPOWCIBUMEVEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.939,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016222188","spectrum_index":10147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4604615","exact_mass":347.179,"inchikey":"NXYZIYYNFQHSKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.187,"smiles":"Nc1nnc(NCCCOc2cccc(CN3CCCCC3)c2)s1","spectrum_id":"CCMSLIB00016222189","spectrum_index":10148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.191,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.199,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016222190","spectrum_index":10149},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.191,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.181,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016222191","spectrum_index":10150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0VM9M42OBH","exact_mass":564.307,"inchikey":"QRJUFNKCBDLAKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.314,"smiles":"COc1c(OCCCN2CCOCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1","spectrum_id":"CCMSLIB00016222192","spectrum_index":10151},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06282999","exact_mass":325.029,"inchikey":"ICYNYWFGIDGBRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.018,"smiles":"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1","spectrum_id":"CCMSLIB00016222193","spectrum_index":10152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EDIFOLONE","exact_mass":403.273,"inchikey":"HWXXPLRSBHPGSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.28,"smiles":"CC12CCC3C(CC=C4CC5(CCC43CCN)OCCO5)C1CCC21OCCO1","spectrum_id":"CCMSLIB00016222194","spectrum_index":10153},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JNJ-38877605","exact_mass":377.119,"inchikey":"JRWCBEOAFGHNNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.108,"smiles":"Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1","spectrum_id":"CCMSLIB00016222195","spectrum_index":10154},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crenigacestat","exact_mass":464.167,"inchikey":"YCBAQKQAINQRFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.157,"smiles":"CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21","spectrum_id":"CCMSLIB00016222196","spectrum_index":10155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crenigacestat","exact_mass":464.167,"inchikey":"YCBAQKQAINQRFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.175,"smiles":"CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21","spectrum_id":"CCMSLIB00016222197","spectrum_index":10156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163151","exact_mass":354.044,"inchikey":"URNDSORSHGTTQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.052,"smiles":"O=C(O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222198","spectrum_index":10157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Forasartan","exact_mass":416.244,"inchikey":"YONOBYIBNBCDSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.252,"smiles":"CCCCc1nn(Cc2cnc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1","spectrum_id":"CCMSLIB00016222200","spectrum_index":10158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefteram pivoxil","exact_mass":593.146,"inchikey":"UIYAXIPXULMHAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.154,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016222201","spectrum_index":10159},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefteram pivoxil","exact_mass":593.146,"inchikey":"UIYAXIPXULMHAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.136,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016222202","spectrum_index":10160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-0401","exact_mass":528.202,"inchikey":"CSBQPRGTYHAYKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.209,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016222203","spectrum_index":10161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENCALERET","exact_mass":513.209,"inchikey":"UNFHDRVFEQPUEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.216,"smiles":"Cc1c(C(=O)O)ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2cc(F)c(Cl)cc2)c1","spectrum_id":"CCMSLIB00016222204","spectrum_index":10162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PERHEXILINE","exact_mass":277.277,"inchikey":"CYXKNKQEMFBLER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.285,"smiles":"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1","spectrum_id":"CCMSLIB00016222205","spectrum_index":10163},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163058","exact_mass":453.172,"inchikey":"ZJVXSRIHLKGSFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.162,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00016222206","spectrum_index":10164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163058","exact_mass":453.172,"inchikey":"ZJVXSRIHLKGSFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.18,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00016222207","spectrum_index":10165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3104768","exact_mass":530.143,"inchikey":"CAFIEJZOSNGNBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.151,"smiles":"COC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016222208","spectrum_index":10166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2E)-2-[(17E)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid","exact_mass":516.344,"inchikey":"IECPWNUMDGFDKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.352,"smiles":"CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O","spectrum_id":"CCMSLIB00016222209","spectrum_index":10167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4604615","exact_mass":347.178,"inchikey":"NXYZIYYNFQHSKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.186,"smiles":"Nc1nnc(NCCCOc2cccc(CN3CCCCC3)c2)s1","spectrum_id":"CCMSLIB00016222210","spectrum_index":10168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0VM9M42OBH","exact_mass":564.306,"inchikey":"QRJUFNKCBDLAKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.314,"smiles":"COc1c(OCCCN2CCOCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1","spectrum_id":"CCMSLIB00016222211","spectrum_index":10169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EDIFOLONE","exact_mass":403.273,"inchikey":"HWXXPLRSBHPGSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.281,"smiles":"CC12CCC3C(CC=C4CC5(CCC43CCN)OCCO5)C1CCC21OCCO1","spectrum_id":"CCMSLIB00016222212","spectrum_index":10170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-0401","exact_mass":528.203,"inchikey":"CSBQPRGTYHAYKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.21,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016222213","spectrum_index":10171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ME-344","exact_mass":348.137,"inchikey":"QVCAATSEPLQVBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.144,"smiles":"Cc1c(O)ccc2c1OCC(c1ccc(O)cc1)C2c1ccc(O)cc1","spectrum_id":"CCMSLIB00016222214","spectrum_index":10172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ns-398","exact_mass":314.093,"inchikey":"KTDZCOWXCWUPEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.101,"smiles":"CS(=O)(=O)Nc1c(OC2CCCCC2)cc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016222215","spectrum_index":10173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163164","exact_mass":557.017,"inchikey":"IHTIRJKBBJEGHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.025,"smiles":"O=C(Nc1ccc(Br)c2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222216","spectrum_index":10174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3787155","exact_mass":498.144,"inchikey":"FNUIAXIWDUBUGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.152,"smiles":"CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2","spectrum_id":"CCMSLIB00016222217","spectrum_index":10175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"212631-79-3","exact_mass":477.976,"inchikey":"GFMMXOIFOQCCGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.984,"smiles":"O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016222218","spectrum_index":10176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159582","exact_mass":468.931,"inchikey":"PWPOWCIBUMEVEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.939,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016222219","spectrum_index":10177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.192,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.2,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016222220","spectrum_index":10178},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.192,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.182,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016222221","spectrum_index":10179},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crenigacestat","exact_mass":464.168,"inchikey":"YCBAQKQAINQRFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.158,"smiles":"CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21","spectrum_id":"CCMSLIB00016222222","spectrum_index":10180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crenigacestat","exact_mass":464.168,"inchikey":"YCBAQKQAINQRFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.176,"smiles":"CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21","spectrum_id":"CCMSLIB00016222223","spectrum_index":10181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163151","exact_mass":354.045,"inchikey":"URNDSORSHGTTQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.052,"smiles":"O=C(O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222225","spectrum_index":10182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Forasartan","exact_mass":416.245,"inchikey":"YONOBYIBNBCDSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.253,"smiles":"CCCCc1nn(Cc2cnc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1","spectrum_id":"CCMSLIB00016222226","spectrum_index":10183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefteram pivoxil","exact_mass":593.148,"inchikey":"UIYAXIPXULMHAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.156,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016222227","spectrum_index":10184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENCALERET","exact_mass":513.209,"inchikey":"UNFHDRVFEQPUEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.217,"smiles":"Cc1c(C(=O)O)ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2cc(F)c(Cl)cc2)c1","spectrum_id":"CCMSLIB00016222228","spectrum_index":10185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-85958","exact_mass":465.105,"inchikey":"RYSLZFOZDSIPHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.113,"smiles":"O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1","spectrum_id":"CCMSLIB00016222230","spectrum_index":10186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163058","exact_mass":453.173,"inchikey":"ZJVXSRIHLKGSFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.181,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00016222231","spectrum_index":10187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3104768","exact_mass":530.143,"inchikey":"CAFIEJZOSNGNBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.151,"smiles":"COC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016222232","spectrum_index":10188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0VM9M42OBH","exact_mass":564.305,"inchikey":"QRJUFNKCBDLAKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.313,"smiles":"COc1c(OCCCN2CCOCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1","spectrum_id":"CCMSLIB00016222233","spectrum_index":10189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EDIFOLONE","exact_mass":403.272,"inchikey":"HWXXPLRSBHPGSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.28,"smiles":"CC12CCC3C(CC=C4CC5(CCC43CCN)OCCO5)C1CCC21OCCO1","spectrum_id":"CCMSLIB00016222234","spectrum_index":10190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-0401","exact_mass":528.202,"inchikey":"CSBQPRGTYHAYKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.209,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016222235","spectrum_index":10191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ME-344","exact_mass":348.135,"inchikey":"QVCAATSEPLQVBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.143,"smiles":"Cc1c(O)ccc2c1OCC(c1ccc(O)cc1)C2c1ccc(O)cc1","spectrum_id":"CCMSLIB00016222236","spectrum_index":10192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ns-398","exact_mass":314.093,"inchikey":"KTDZCOWXCWUPEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.101,"smiles":"CS(=O)(=O)Nc1c(OC2CCCCC2)cc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016222237","spectrum_index":10193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3787155","exact_mass":498.144,"inchikey":"FNUIAXIWDUBUGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.152,"smiles":"CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2","spectrum_id":"CCMSLIB00016222238","spectrum_index":10194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"212631-79-3","exact_mass":477.976,"inchikey":"GFMMXOIFOQCCGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.984,"smiles":"O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1","spectrum_id":"CCMSLIB00016222239","spectrum_index":10195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159582","exact_mass":468.93,"inchikey":"PWPOWCIBUMEVEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.938,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016222240","spectrum_index":10196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4604615","exact_mass":347.178,"inchikey":"NXYZIYYNFQHSKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.186,"smiles":"Nc1nnc(NCCCOc2cccc(CN3CCCCC3)c2)s1","spectrum_id":"CCMSLIB00016222241","spectrum_index":10197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.191,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.198,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016222242","spectrum_index":10198},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL292624","exact_mass":400.191,"inchikey":"ABLOJQGCNLNCFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.18,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1","spectrum_id":"CCMSLIB00016222243","spectrum_index":10199},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crenigacestat","exact_mass":464.167,"inchikey":"YCBAQKQAINQRFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.157,"smiles":"CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21","spectrum_id":"CCMSLIB00016222244","spectrum_index":10200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crenigacestat","exact_mass":464.167,"inchikey":"YCBAQKQAINQRFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.175,"smiles":"CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21","spectrum_id":"CCMSLIB00016222245","spectrum_index":10201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163151","exact_mass":354.044,"inchikey":"URNDSORSHGTTQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.052,"smiles":"O=C(O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222246","spectrum_index":10202},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163151","exact_mass":354.044,"inchikey":"URNDSORSHGTTQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.034,"smiles":"O=C(O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222247","spectrum_index":10203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Forasartan","exact_mass":416.244,"inchikey":"YONOBYIBNBCDSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.252,"smiles":"CCCCc1nn(Cc2cnc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1","spectrum_id":"CCMSLIB00016222248","spectrum_index":10204},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefteram pivoxil","exact_mass":593.147,"inchikey":"UIYAXIPXULMHAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.136,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016222249","spectrum_index":10205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefteram pivoxil","exact_mass":593.147,"inchikey":"UIYAXIPXULMHAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.154,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016222250","spectrum_index":10206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENCALERET","exact_mass":513.208,"inchikey":"UNFHDRVFEQPUEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.216,"smiles":"Cc1c(C(=O)O)ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2cc(F)c(Cl)cc2)c1","spectrum_id":"CCMSLIB00016222251","spectrum_index":10207},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-85958","exact_mass":465.105,"inchikey":"RYSLZFOZDSIPHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.102,"smiles":"O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1","spectrum_id":"CCMSLIB00016222252","spectrum_index":10208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-85958","exact_mass":465.105,"inchikey":"RYSLZFOZDSIPHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.112,"smiles":"O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1","spectrum_id":"CCMSLIB00016222253","spectrum_index":10209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163058","exact_mass":453.173,"inchikey":"ZJVXSRIHLKGSFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.181,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00016222254","spectrum_index":10210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3104768","exact_mass":530.143,"inchikey":"CAFIEJZOSNGNBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.15,"smiles":"COC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016222255","spectrum_index":10211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPACK","exact_mass":450.214,"inchikey":"KWPACVJPAFGBEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.222,"smiles":"NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)CCl","spectrum_id":"CCMSLIB00016222256","spectrum_index":10212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IN-1130","exact_mass":420.17,"inchikey":"RYKSGWSKILPDDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.178,"smiles":"Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(Cc3cc(C(N)=O)ccc3)[nH]2)ccc1","spectrum_id":"CCMSLIB00016222257","spectrum_index":10213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBD-557","exact_mass":381.105,"inchikey":"QQRFLGRIDNNARB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.113,"smiles":"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1","spectrum_id":"CCMSLIB00016222258","spectrum_index":10214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CINANSERIN","exact_mass":340.161,"inchikey":"RSUVYMGADVXGOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.169,"smiles":"CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1","spectrum_id":"CCMSLIB00016222259","spectrum_index":10215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nufenoxole","exact_mass":387.231,"inchikey":"CVOCKGAVXLCEGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.239,"smiles":"Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1","spectrum_id":"CCMSLIB00016222260","spectrum_index":10216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Way 100135","exact_mass":395.258,"inchikey":"UMTDAKAAYOXIKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.266,"smiles":"COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016222261","spectrum_index":10217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Melitracen","exact_mass":291.199,"inchikey":"GWWLWDURRGNSRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.207,"smiles":"CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12","spectrum_id":"CCMSLIB00016222262","spectrum_index":10218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1093403-33-8","exact_mass":516.14,"inchikey":"LAMQVIQMVKWXOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.148,"smiles":"Cc1c(C(=O)Nc2ccccc2-c2cn3c(CN4CCOCC4)csc3n2)sc(-c2cnccc2)n1","spectrum_id":"CCMSLIB00016222263","spectrum_index":10219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naloxon","exact_mass":327.148,"inchikey":"UZHSEJADLWPNLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.155,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5","spectrum_id":"CCMSLIB00016222264","spectrum_index":10220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC26665","exact_mass":340.08,"inchikey":"XHCADAYNFIFUHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.087,"smiles":"O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1","spectrum_id":"CCMSLIB00016222265","spectrum_index":10221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8445131","exact_mass":375.16,"inchikey":"JDWLROHWYAZRBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.168,"smiles":"COc1c2c(cc(F)c1N1CC(C)C(N)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222266","spectrum_index":10222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evogliptin","exact_mass":401.193,"inchikey":"LCDDAGSJHKEABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.201,"smiles":"CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016222267","spectrum_index":10223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-816336","exact_mass":341.2,"inchikey":"OAAZMUGLOXGVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.208,"smiles":"O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1","spectrum_id":"CCMSLIB00016222269","spectrum_index":10224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.173,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.181,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016222270","spectrum_index":10225},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.172,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.162,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016222271","spectrum_index":10226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clothiapine","exact_mass":343.091,"inchikey":"KAAZGXDPUNNEFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.099,"smiles":"CN1CCN(C2=Nc3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222272","spectrum_index":10227},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.135,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.125,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016222273","spectrum_index":10228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.135,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.143,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016222274","spectrum_index":10229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elagolix","exact_mass":631.21,"inchikey":"HEAUOKZIVMZVQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.218,"smiles":"COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F","spectrum_id":"CCMSLIB00016222275","spectrum_index":10230},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elagolix","exact_mass":631.21,"inchikey":"HEAUOKZIVMZVQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":654.2,"smiles":"COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F","spectrum_id":"CCMSLIB00016222276","spectrum_index":10231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omoconazole","exact_mass":422.036,"inchikey":"JMFOSJNGKJCTMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.043,"smiles":"CC(=C(OCCOc1ccc(Cl)cc1)c1c(Cl)cc(Cl)cc1)n1ccnc1","spectrum_id":"CCMSLIB00016222277","spectrum_index":10232},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetrahydrofluoroene 52","exact_mass":401.21,"inchikey":"LYLIIGQPIKTONH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.2,"smiles":"CC(C)(C)n1nnc2c1ccc1c2CC2(CCOc3ccccc3)CCC(=O)C=C12","spectrum_id":"CCMSLIB00016222278","spectrum_index":10233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ostarine","exact_mass":389.099,"inchikey":"JNGVJMBLXIUVRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.107,"smiles":"CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1","spectrum_id":"CCMSLIB00016222279","spectrum_index":10234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEVAZEPIDE","exact_mass":408.159,"inchikey":"NFHRQQKPEBFUJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.167,"smiles":"CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222281","spectrum_index":10235},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLICETANILE","exact_mass":488.129,"inchikey":"LXOXCADHKCVBOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.119,"smiles":"COc1c(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(CC(C)C)cn3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016222282","spectrum_index":10236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLICETANILE","exact_mass":488.129,"inchikey":"LXOXCADHKCVBOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.137,"smiles":"COc1c(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(CC(C)C)cn3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016222283","spectrum_index":10237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetrahydrofluoroene 52","exact_mass":401.211,"inchikey":"LYLIIGQPIKTONH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.218,"smiles":"CC(C)(C)n1nnc2c1ccc1c2CC2(CCOc3ccccc3)CCC(=O)C=C12","spectrum_id":"CCMSLIB00016222284","spectrum_index":10238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"170291-06-2","exact_mass":430.249,"inchikey":"GXLUEHGRKZQLOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.257,"smiles":"CC(C)OC(=O)COCC=CCC1C(Cl)CC(O)C1CCC(O)C1CCCCC1","spectrum_id":"CCMSLIB00016222285","spectrum_index":10239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Liranaftate","exact_mass":328.125,"inchikey":"VPHPQNGOVQYUMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.133,"smiles":"COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1","spectrum_id":"CCMSLIB00016222286","spectrum_index":10240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL386319","exact_mass":467.21,"inchikey":"ZGTZSYZCOFTVJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.218,"smiles":"O=C(O)c1cc2c(cc1)c(C1CCCCC1)c1-c3c(cc(OCc4ccccc4)cc3)OCCn12","spectrum_id":"CCMSLIB00016222287","spectrum_index":10241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBD-557","exact_mass":381.105,"inchikey":"QQRFLGRIDNNARB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.113,"smiles":"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1","spectrum_id":"CCMSLIB00016222288","spectrum_index":10242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CINANSERIN","exact_mass":340.161,"inchikey":"RSUVYMGADVXGOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.169,"smiles":"CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1","spectrum_id":"CCMSLIB00016222289","spectrum_index":10243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clothiapine","exact_mass":343.091,"inchikey":"KAAZGXDPUNNEFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.098,"smiles":"CN1CCN(C2=Nc3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222290","spectrum_index":10244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nufenoxole","exact_mass":387.231,"inchikey":"CVOCKGAVXLCEGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.239,"smiles":"Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1","spectrum_id":"CCMSLIB00016222291","spectrum_index":10245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Way 100135","exact_mass":395.257,"inchikey":"UMTDAKAAYOXIKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.265,"smiles":"COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016222292","spectrum_index":10246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Melitracen","exact_mass":291.199,"inchikey":"GWWLWDURRGNSRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.207,"smiles":"CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12","spectrum_id":"CCMSLIB00016222293","spectrum_index":10247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1093403-33-8","exact_mass":516.14,"inchikey":"LAMQVIQMVKWXOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.148,"smiles":"Cc1c(C(=O)Nc2ccccc2-c2cn3c(CN4CCOCC4)csc3n2)sc(-c2cnccc2)n1","spectrum_id":"CCMSLIB00016222294","spectrum_index":10248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elagolix","exact_mass":631.211,"inchikey":"HEAUOKZIVMZVQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.219,"smiles":"COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F","spectrum_id":"CCMSLIB00016222295","spectrum_index":10249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omoconazole","exact_mass":422.035,"inchikey":"JMFOSJNGKJCTMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.043,"smiles":"CC(=C(OCCOc1ccc(Cl)cc1)c1c(Cl)cc(Cl)cc1)n1ccnc1","spectrum_id":"CCMSLIB00016222296","spectrum_index":10250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL386319","exact_mass":467.209,"inchikey":"ZGTZSYZCOFTVJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.217,"smiles":"O=C(O)c1cc2c(cc1)c(C1CCCCC1)c1-c3c(cc(OCc4ccccc4)cc3)OCCn12","spectrum_id":"CCMSLIB00016222297","spectrum_index":10251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naloxon","exact_mass":327.147,"inchikey":"UZHSEJADLWPNLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.155,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5","spectrum_id":"CCMSLIB00016222298","spectrum_index":10252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC26665","exact_mass":340.079,"inchikey":"XHCADAYNFIFUHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.087,"smiles":"O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1","spectrum_id":"CCMSLIB00016222300","spectrum_index":10253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IN-1130","exact_mass":420.169,"inchikey":"RYKSGWSKILPDDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.177,"smiles":"Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(Cc3cc(C(N)=O)ccc3)[nH]2)ccc1","spectrum_id":"CCMSLIB00016222301","spectrum_index":10254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8445131","exact_mass":375.16,"inchikey":"JDWLROHWYAZRBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.167,"smiles":"COc1c2c(cc(F)c1N1CC(C)C(N)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222303","spectrum_index":10255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evogliptin","exact_mass":401.192,"inchikey":"LCDDAGSJHKEABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.2,"smiles":"CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016222304","spectrum_index":10256},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evogliptin","exact_mass":401.192,"inchikey":"LCDDAGSJHKEABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.182,"smiles":"CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016222305","spectrum_index":10257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-816336","exact_mass":341.199,"inchikey":"OAAZMUGLOXGVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.207,"smiles":"O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1","spectrum_id":"CCMSLIB00016222306","spectrum_index":10258},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.173,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.162,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016222307","spectrum_index":10259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.174,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.182,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016222308","spectrum_index":10260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.135,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.142,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016222309","spectrum_index":10261},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.135,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.124,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016222310","spectrum_index":10262},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Canagliflozin","exact_mass":444.14,"inchikey":"XTNGUQKDFGDXSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.137,"smiles":"Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016222311","spectrum_index":10263},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Canagliflozin","exact_mass":444.14,"inchikey":"XTNGUQKDFGDXSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.13,"smiles":"Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016222312","spectrum_index":10264},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Canagliflozin","exact_mass":444.14,"inchikey":"XTNGUQKDFGDXSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.174,"smiles":"Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016222313","spectrum_index":10265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lobeglitazone","exact_mass":480.147,"inchikey":"CHHXEZSCHQVSRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.154,"smiles":"COc1ccc(Oc2ncnc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)c2)cc1","spectrum_id":"CCMSLIB00016222314","spectrum_index":10266},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ostarine","exact_mass":389.098,"inchikey":"JNGVJMBLXIUVRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.088,"smiles":"CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1","spectrum_id":"CCMSLIB00016222317","spectrum_index":10267},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEVAZEPIDE","exact_mass":408.158,"inchikey":"NFHRQQKPEBFUJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.148,"smiles":"CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222318","spectrum_index":10268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEVAZEPIDE","exact_mass":408.158,"inchikey":"NFHRQQKPEBFUJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.166,"smiles":"CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222319","spectrum_index":10269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLICETANILE","exact_mass":488.129,"inchikey":"LXOXCADHKCVBOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.137,"smiles":"COc1c(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(CC(C)C)cn3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016222320","spectrum_index":10270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetrahydrofluoroene 52","exact_mass":401.211,"inchikey":"LYLIIGQPIKTONH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.218,"smiles":"CC(C)(C)n1nnc2c1ccc1c2CC2(CCOc3ccccc3)CCC(=O)C=C12","spectrum_id":"CCMSLIB00016222321","spectrum_index":10271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"170291-06-2","exact_mass":430.248,"inchikey":"GXLUEHGRKZQLOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.256,"smiles":"CC(C)OC(=O)COCC=CCC1C(Cl)CC(O)C1CCC(O)C1CCCCC1","spectrum_id":"CCMSLIB00016222322","spectrum_index":10272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avasimibe","exact_mass":501.29,"inchikey":"PTQXTEKSNBVPQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.298,"smiles":"CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1","spectrum_id":"CCMSLIB00016222323","spectrum_index":10273},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avasimibe","exact_mass":501.291,"inchikey":"PTQXTEKSNBVPQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.281,"smiles":"CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1","spectrum_id":"CCMSLIB00016222324","spectrum_index":10274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBD-557","exact_mass":381.105,"inchikey":"QQRFLGRIDNNARB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.113,"smiles":"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1","spectrum_id":"CCMSLIB00016222325","spectrum_index":10275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CINANSERIN","exact_mass":340.161,"inchikey":"RSUVYMGADVXGOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.169,"smiles":"CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1","spectrum_id":"CCMSLIB00016222326","spectrum_index":10276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clothiapine","exact_mass":343.091,"inchikey":"KAAZGXDPUNNEFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.099,"smiles":"CN1CCN(C2=Nc3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222327","spectrum_index":10277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nufenoxole","exact_mass":387.231,"inchikey":"CVOCKGAVXLCEGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.239,"smiles":"Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1","spectrum_id":"CCMSLIB00016222328","spectrum_index":10278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Way 100135","exact_mass":395.258,"inchikey":"UMTDAKAAYOXIKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.265,"smiles":"COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016222329","spectrum_index":10279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Melitracen","exact_mass":291.199,"inchikey":"GWWLWDURRGNSRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.207,"smiles":"CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12","spectrum_id":"CCMSLIB00016222330","spectrum_index":10280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omoconazole","exact_mass":422.035,"inchikey":"JMFOSJNGKJCTMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.043,"smiles":"CC(=C(OCCOc1ccc(Cl)cc1)c1c(Cl)cc(Cl)cc1)n1ccnc1","spectrum_id":"CCMSLIB00016222331","spectrum_index":10281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naloxon","exact_mass":327.147,"inchikey":"UZHSEJADLWPNLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.155,"smiles":"C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5","spectrum_id":"CCMSLIB00016222333","spectrum_index":10282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC26665","exact_mass":340.079,"inchikey":"XHCADAYNFIFUHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.087,"smiles":"O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1","spectrum_id":"CCMSLIB00016222334","spectrum_index":10283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IN-1130","exact_mass":420.17,"inchikey":"RYKSGWSKILPDDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.178,"smiles":"Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(Cc3cc(C(N)=O)ccc3)[nH]2)ccc1","spectrum_id":"CCMSLIB00016222335","spectrum_index":10284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8445131","exact_mass":375.16,"inchikey":"JDWLROHWYAZRBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.167,"smiles":"COc1c2c(cc(F)c1N1CC(C)C(N)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222337","spectrum_index":10285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evogliptin","exact_mass":401.192,"inchikey":"LCDDAGSJHKEABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.2,"smiles":"CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016222339","spectrum_index":10286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-816336","exact_mass":341.199,"inchikey":"OAAZMUGLOXGVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.207,"smiles":"O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1","spectrum_id":"CCMSLIB00016222340","spectrum_index":10287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.174,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.181,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016222341","spectrum_index":10288},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.172,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.162,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016222342","spectrum_index":10289},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.135,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.125,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016222343","spectrum_index":10290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEFERITAZOLE","exact_mass":399.135,"inchikey":"AWHIMFSHNAAMBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.143,"smiles":"COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O","spectrum_id":"CCMSLIB00016222344","spectrum_index":10291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elagolix","exact_mass":631.21,"inchikey":"HEAUOKZIVMZVQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.218,"smiles":"COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F","spectrum_id":"CCMSLIB00016222345","spectrum_index":10292},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elagolix","exact_mass":631.21,"inchikey":"HEAUOKZIVMZVQL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":654.2,"smiles":"COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F","spectrum_id":"CCMSLIB00016222346","spectrum_index":10293},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Canagliflozin","exact_mass":444.141,"inchikey":"XTNGUQKDFGDXSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.175,"smiles":"Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016222347","spectrum_index":10294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lobeglitazone","exact_mass":480.147,"inchikey":"CHHXEZSCHQVSRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.155,"smiles":"COc1ccc(Oc2ncnc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)c2)cc1","spectrum_id":"CCMSLIB00016222349","spectrum_index":10295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ostarine","exact_mass":389.098,"inchikey":"JNGVJMBLXIUVRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.106,"smiles":"CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1","spectrum_id":"CCMSLIB00016222352","spectrum_index":10296},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ostarine","exact_mass":389.098,"inchikey":"JNGVJMBLXIUVRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.133,"smiles":"CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1","spectrum_id":"CCMSLIB00016222353","spectrum_index":10297},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEVAZEPIDE","exact_mass":408.159,"inchikey":"NFHRQQKPEBFUJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.149,"smiles":"CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222354","spectrum_index":10298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEVAZEPIDE","exact_mass":408.159,"inchikey":"NFHRQQKPEBFUJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.167,"smiles":"CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222355","spectrum_index":10299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLICETANILE","exact_mass":488.129,"inchikey":"LXOXCADHKCVBOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.137,"smiles":"COc1c(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(CC(C)C)cn3)cc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016222356","spectrum_index":10300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetrahydrofluoroene 52","exact_mass":401.211,"inchikey":"LYLIIGQPIKTONH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.219,"smiles":"CC(C)(C)n1nnc2c1ccc1c2CC2(CCOc3ccccc3)CCC(=O)C=C12","spectrum_id":"CCMSLIB00016222357","spectrum_index":10301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL386319","exact_mass":467.21,"inchikey":"ZGTZSYZCOFTVJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.218,"smiles":"O=C(O)c1cc2c(cc1)c(C1CCCCC1)c1-c3c(cc(OCc4ccccc4)cc3)OCCn12","spectrum_id":"CCMSLIB00016222358","spectrum_index":10302},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avasimibe","exact_mass":501.291,"inchikey":"PTQXTEKSNBVPQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.281,"smiles":"CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1","spectrum_id":"CCMSLIB00016222359","spectrum_index":10303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGS-27023A","exact_mass":393.136,"inchikey":"BSIZUMJRKYHEBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.144,"smiles":"COc1ccc(S(=O)(=O)N(Cc2cnccc2)C(C(=O)NO)C(C)C)cc1","spectrum_id":"CCMSLIB00016222360","spectrum_index":10304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenatoprazole","exact_mass":346.11,"inchikey":"ZBFDAUIVDSSISP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.118,"smiles":"COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1","spectrum_id":"CCMSLIB00016222361","spectrum_index":10305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZIMILIDE","exact_mass":457.188,"inchikey":"MREBEPTUUMTTIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.196,"smiles":"CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1","spectrum_id":"CCMSLIB00016222362","spectrum_index":10306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zamicastat","exact_mass":401.137,"inchikey":"ZSSLCFLHEFXANG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.145,"smiles":"Fc1cc2c(OCC(n3c(CCNCc4ccccc4)c[nH]c3=S)C2)c(F)c1","spectrum_id":"CCMSLIB00016222363","spectrum_index":10307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Timegadine","exact_mass":365.168,"inchikey":"SQVNITZYWXMWOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.176,"smiles":"Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1","spectrum_id":"CCMSLIB00016222364","spectrum_index":10308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Merestinib","exact_mass":552.172,"inchikey":"QHADVLVFMKEIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.18,"smiles":"Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1","spectrum_id":"CCMSLIB00016222365","spectrum_index":10309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL152586","exact_mass":280.142,"inchikey":"VEYJKJORLPYVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.15,"smiles":"CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222366","spectrum_index":10310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niaprazine","exact_mass":356.202,"inchikey":"RSKQGBFMNPDPLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.209,"smiles":"CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016222367","spectrum_index":10311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenampromide","exact_mass":274.205,"inchikey":"DHTRHEVNFFZCNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.212,"smiles":"CCC(=O)N(c1ccccc1)C(C)CN1CCCCC1","spectrum_id":"CCMSLIB00016222368","spectrum_index":10312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darexaban","exact_mass":474.227,"inchikey":"IJNIQYINMSGIPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.235,"smiles":"COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1","spectrum_id":"CCMSLIB00016222369","spectrum_index":10313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Bomac-btp","exact_mass":366.104,"inchikey":"LJJLQEVGMKLKNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.112,"smiles":"O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21","spectrum_id":"CCMSLIB00016222370","spectrum_index":10314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"22485-08-1","exact_mass":280.158,"inchikey":"AQCUOHAOVDYWGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.166,"smiles":"Cc1cc2c(cc1)Oc1ccccc1C1CN(C)CCN21","spectrum_id":"CCMSLIB00016222371","spectrum_index":10315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLURADOLINE","exact_mass":301.094,"inchikey":"LEBFQNREPOQDII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.102,"smiles":"CNCCSC1=Cc2ccccc2Oc2c1cc(F)cc2","spectrum_id":"CCMSLIB00016222372","spectrum_index":10316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GTX-758","exact_mass":341.087,"inchikey":"FBCQEUMZZNVQKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.095,"smiles":"O=C(c1cc(F)c(O)cc1)N(c1ccc(O)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016222373","spectrum_index":10317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amorolfine","exact_mass":317.272,"inchikey":"MQHLMHIZUIDKOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.28,"smiles":"CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1","spectrum_id":"CCMSLIB00016222374","spectrum_index":10318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"139088-45-2","exact_mass":518.217,"inchikey":"ZDOYTKRSYALDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.225,"smiles":"COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)O)c2)c1","spectrum_id":"CCMSLIB00016222375","spectrum_index":10319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-50560","exact_mass":415.249,"inchikey":"LRZYXWIVLLNUPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.257,"smiles":"CCCCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1","spectrum_id":"CCMSLIB00016222376","spectrum_index":10320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bermoprofen","exact_mass":296.105,"inchikey":"REHLODZXMGOGQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.113,"smiles":"Cc1cc2c(cc1)Oc1c(cc(C(C)C(=O)O)cc1)C(=O)C2","spectrum_id":"CCMSLIB00016222377","spectrum_index":10321},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bermoprofen","exact_mass":296.105,"inchikey":"REHLODZXMGOGQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.095,"smiles":"Cc1cc2c(cc1)Oc1c(cc(C(C)C(=O)O)cc1)C(=O)C2","spectrum_id":"CCMSLIB00016222378","spectrum_index":10322},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"difluprednate","exact_mass":508.227,"inchikey":"WYQPLTPSGFELIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.217,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222379","spectrum_index":10323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"difluprednate","exact_mass":508.227,"inchikey":"WYQPLTPSGFELIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.235,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222380","spectrum_index":10324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-3030 free acid","exact_mass":435.125,"inchikey":"QICKBMIIFBKLBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.132,"smiles":"CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016222381","spectrum_index":10325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-13774","exact_mass":482.187,"inchikey":"XHUSUTDNSIBJDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.195,"smiles":"CCC(=O)OC1(C(=O)OC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C","spectrum_id":"CCMSLIB00016222382","spectrum_index":10326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Panaxatriol","exact_mass":476.387,"inchikey":"QFJUYMMIBFBOJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.395,"smiles":"CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1","spectrum_id":"CCMSLIB00016222383","spectrum_index":10327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8TFL50092H","exact_mass":450.092,"inchikey":"ZEDODTZELVBHTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.1,"smiles":"Cc1cc2c(ccc(C#N)c2C(F)(F)F)n1Cc1noc(-c2cc(C(F)(F)F)ccc2)n1","spectrum_id":"CCMSLIB00016222384","spectrum_index":10328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"178600-20-9","exact_mass":340.24,"inchikey":"JMPZTWDLOGTBPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.248,"smiles":"CC(C=CC=C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O","spectrum_id":"CCMSLIB00016222385","spectrum_index":10329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL152586","exact_mass":280.142,"inchikey":"VEYJKJORLPYVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.15,"smiles":"CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222386","spectrum_index":10330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niaprazine","exact_mass":356.202,"inchikey":"RSKQGBFMNPDPLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.21,"smiles":"CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016222387","spectrum_index":10331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGS-27023A","exact_mass":393.136,"inchikey":"BSIZUMJRKYHEBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.144,"smiles":"COc1ccc(S(=O)(=O)N(Cc2cnccc2)C(C(=O)NO)C(C)C)cc1","spectrum_id":"CCMSLIB00016222388","spectrum_index":10332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZIMILIDE","exact_mass":457.189,"inchikey":"MREBEPTUUMTTIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.197,"smiles":"CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1","spectrum_id":"CCMSLIB00016222389","spectrum_index":10333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLURADOLINE","exact_mass":301.094,"inchikey":"LEBFQNREPOQDII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.102,"smiles":"CNCCSC1=Cc2ccccc2Oc2c1cc(F)cc2","spectrum_id":"CCMSLIB00016222390","spectrum_index":10334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Timegadine","exact_mass":365.168,"inchikey":"SQVNITZYWXMWOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.176,"smiles":"Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1","spectrum_id":"CCMSLIB00016222391","spectrum_index":10335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Merestinib","exact_mass":552.174,"inchikey":"QHADVLVFMKEIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.181,"smiles":"Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1","spectrum_id":"CCMSLIB00016222392","spectrum_index":10336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darexaban","exact_mass":474.228,"inchikey":"IJNIQYINMSGIPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.235,"smiles":"COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1","spectrum_id":"CCMSLIB00016222393","spectrum_index":10337},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darexaban","exact_mass":474.228,"inchikey":"IJNIQYINMSGIPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.217,"smiles":"COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1","spectrum_id":"CCMSLIB00016222394","spectrum_index":10338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Bomac-btp","exact_mass":366.104,"inchikey":"LJJLQEVGMKLKNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.112,"smiles":"O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21","spectrum_id":"CCMSLIB00016222395","spectrum_index":10339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GTX-758","exact_mass":341.086,"inchikey":"FBCQEUMZZNVQKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.094,"smiles":"O=C(c1cc(F)c(O)cc1)N(c1ccc(O)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016222396","spectrum_index":10340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"139088-45-2","exact_mass":518.218,"inchikey":"ZDOYTKRSYALDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.225,"smiles":"COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)O)c2)c1","spectrum_id":"CCMSLIB00016222397","spectrum_index":10341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amorolfine","exact_mass":317.273,"inchikey":"MQHLMHIZUIDKOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.28,"smiles":"CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1","spectrum_id":"CCMSLIB00016222398","spectrum_index":10342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-50560","exact_mass":415.25,"inchikey":"LRZYXWIVLLNUPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.257,"smiles":"CCCCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1","spectrum_id":"CCMSLIB00016222399","spectrum_index":10343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bermoprofen","exact_mass":296.105,"inchikey":"REHLODZXMGOGQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.113,"smiles":"Cc1cc2c(cc1)Oc1c(cc(C(C)C(=O)O)cc1)C(=O)C2","spectrum_id":"CCMSLIB00016222400","spectrum_index":10344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"difluprednate","exact_mass":508.228,"inchikey":"WYQPLTPSGFELIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.236,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222401","spectrum_index":10345},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"difluprednate","exact_mass":508.228,"inchikey":"WYQPLTPSGFELIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.218,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222402","spectrum_index":10346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-3030 free acid","exact_mass":435.125,"inchikey":"QICKBMIIFBKLBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.133,"smiles":"CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016222403","spectrum_index":10347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-13774","exact_mass":482.188,"inchikey":"XHUSUTDNSIBJDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.195,"smiles":"CCC(=O)OC1(C(=O)OC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C","spectrum_id":"CCMSLIB00016222404","spectrum_index":10348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Panaxatriol","exact_mass":476.387,"inchikey":"QFJUYMMIBFBOJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.395,"smiles":"CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1","spectrum_id":"CCMSLIB00016222405","spectrum_index":10349},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Panaxatriol","exact_mass":476.387,"inchikey":"QFJUYMMIBFBOJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.385,"smiles":"CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1","spectrum_id":"CCMSLIB00016222406","spectrum_index":10350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niaprazine","exact_mass":356.201,"inchikey":"RSKQGBFMNPDPLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.209,"smiles":"CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016222407","spectrum_index":10351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZIMILIDE","exact_mass":457.188,"inchikey":"MREBEPTUUMTTIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.196,"smiles":"CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1","spectrum_id":"CCMSLIB00016222408","spectrum_index":10352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLURADOLINE","exact_mass":301.094,"inchikey":"LEBFQNREPOQDII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.102,"smiles":"CNCCSC1=Cc2ccccc2Oc2c1cc(F)cc2","spectrum_id":"CCMSLIB00016222409","spectrum_index":10353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Timegadine","exact_mass":365.168,"inchikey":"SQVNITZYWXMWOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.175,"smiles":"Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1","spectrum_id":"CCMSLIB00016222410","spectrum_index":10354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Merestinib","exact_mass":552.173,"inchikey":"QHADVLVFMKEIIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.181,"smiles":"Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1","spectrum_id":"CCMSLIB00016222411","spectrum_index":10355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL152586","exact_mass":280.142,"inchikey":"VEYJKJORLPYVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.15,"smiles":"CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222412","spectrum_index":10356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGS-27023A","exact_mass":393.136,"inchikey":"BSIZUMJRKYHEBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.143,"smiles":"COc1ccc(S(=O)(=O)N(Cc2cnccc2)C(C(=O)NO)C(C)C)cc1","spectrum_id":"CCMSLIB00016222414","spectrum_index":10357},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darexaban","exact_mass":474.227,"inchikey":"IJNIQYINMSGIPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.217,"smiles":"COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1","spectrum_id":"CCMSLIB00016222415","spectrum_index":10358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darexaban","exact_mass":474.227,"inchikey":"IJNIQYINMSGIPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.235,"smiles":"COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1","spectrum_id":"CCMSLIB00016222416","spectrum_index":10359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Bomac-btp","exact_mass":366.104,"inchikey":"LJJLQEVGMKLKNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.112,"smiles":"O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21","spectrum_id":"CCMSLIB00016222417","spectrum_index":10360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GTX-758","exact_mass":341.086,"inchikey":"FBCQEUMZZNVQKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.094,"smiles":"O=C(c1cc(F)c(O)cc1)N(c1ccc(O)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016222418","spectrum_index":10361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"139088-45-2","exact_mass":518.218,"inchikey":"ZDOYTKRSYALDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.225,"smiles":"COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)O)c2)c1","spectrum_id":"CCMSLIB00016222419","spectrum_index":10362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amorolfine","exact_mass":317.272,"inchikey":"MQHLMHIZUIDKOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.28,"smiles":"CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1","spectrum_id":"CCMSLIB00016222420","spectrum_index":10363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-50560","exact_mass":415.249,"inchikey":"LRZYXWIVLLNUPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.257,"smiles":"CCCCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1","spectrum_id":"CCMSLIB00016222421","spectrum_index":10364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bermoprofen","exact_mass":296.105,"inchikey":"REHLODZXMGOGQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.112,"smiles":"Cc1cc2c(cc1)Oc1c(cc(C(C)C(=O)O)cc1)C(=O)C2","spectrum_id":"CCMSLIB00016222422","spectrum_index":10365},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-356036","exact_mass":531.005,"inchikey":"BQYPKXDCTROOHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.995,"smiles":"CC(NS(C)(=O)=O)c1ccc(S(=O)(=O)c2c(S(=O)(=O)c3ccccc3F)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016222423","spectrum_index":10366},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-356036","exact_mass":531.005,"inchikey":"BQYPKXDCTROOHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.039,"smiles":"CC(NS(C)(=O)=O)c1ccc(S(=O)(=O)c2c(S(=O)(=O)c3ccccc3F)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016222424","spectrum_index":10367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"difluprednate","exact_mass":508.228,"inchikey":"WYQPLTPSGFELIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.236,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222425","spectrum_index":10368},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"difluprednate","exact_mass":508.228,"inchikey":"WYQPLTPSGFELIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.218,"smiles":"CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222426","spectrum_index":10369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-3030 free acid","exact_mass":435.125,"inchikey":"QICKBMIIFBKLBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.132,"smiles":"CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016222427","spectrum_index":10370},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-13774","exact_mass":482.187,"inchikey":"XHUSUTDNSIBJDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.185,"smiles":"CCC(=O)OC1(C(=O)OC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C","spectrum_id":"CCMSLIB00016222428","spectrum_index":10371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-13774","exact_mass":482.187,"inchikey":"XHUSUTDNSIBJDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.195,"smiles":"CCC(=O)OC1(C(=O)OC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C","spectrum_id":"CCMSLIB00016222429","spectrum_index":10372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Panaxatriol","exact_mass":476.387,"inchikey":"QFJUYMMIBFBOJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.395,"smiles":"CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1","spectrum_id":"CCMSLIB00016222430","spectrum_index":10373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elarofiban","exact_mass":416.242,"inchikey":"ABNXKGFLZFSILK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.25,"smiles":"O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1","spectrum_id":"CCMSLIB00016222431","spectrum_index":10374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pentamidine","exact_mass":340.19,"inchikey":"XDRYMKDFEDOLFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.198,"smiles":"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1","spectrum_id":"CCMSLIB00016222432","spectrum_index":10375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162388","exact_mass":469.139,"inchikey":"YSSPGXCFFITNCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.147,"smiles":"CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21","spectrum_id":"CCMSLIB00016222433","spectrum_index":10376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PERINDOPRIL","exact_mass":368.232,"inchikey":"IPVQLZZIHOAWMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.24,"smiles":"CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC","spectrum_id":"CCMSLIB00016222434","spectrum_index":10377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-TT7PL9XFE2","exact_mass":509.244,"inchikey":"IHSGHTLNHSMKII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.252,"smiles":"COc1c(OC)c(-c2ccc(F)cc2)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1","spectrum_id":"CCMSLIB00016222435","spectrum_index":10378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgp 12177","exact_mass":279.159,"inchikey":"UMQUQWCJKFOUGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.167,"smiles":"CC(C)(C)NCC(O)COc1c2[nH]c(=O)[nH]c2ccc1","spectrum_id":"CCMSLIB00016222436","spectrum_index":10379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-1T5080OCPW","exact_mass":463.202,"inchikey":"JYJKOWWSKTWAJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.21,"smiles":"N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1","spectrum_id":"CCMSLIB00016222437","spectrum_index":10380},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-1T5080OCPW","exact_mass":463.202,"inchikey":"JYJKOWWSKTWAJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.192,"smiles":"N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1","spectrum_id":"CCMSLIB00016222438","spectrum_index":10381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"succinylsulfathiazole","exact_mass":355.03,"inchikey":"SKVLYVHULOWXTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.038,"smiles":"O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1","spectrum_id":"CCMSLIB00016222439","spectrum_index":10382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methacycline","exact_mass":442.138,"inchikey":"XIYOPDCBBDCGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.146,"smiles":"C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2","spectrum_id":"CCMSLIB00016222440","spectrum_index":10383},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methacycline","exact_mass":442.138,"inchikey":"XIYOPDCBBDCGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.128,"smiles":"C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2","spectrum_id":"CCMSLIB00016222441","spectrum_index":10384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidafenacin","exact_mass":319.169,"inchikey":"SQKXYSGRELMAAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.177,"smiles":"Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016222442","spectrum_index":10385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nemonoxacin","exact_mass":371.185,"inchikey":"AVPQPGFLVZTJOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.193,"smiles":"COc1c2c(ccc1N1CC(C)CC(N)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222443","spectrum_index":10386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L001641","exact_mass":391.119,"inchikey":"XSOXUIXLUNBLJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.126,"smiles":"CC(Cc1cc2c(cc1)OC(C(=O)O)CO2)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016222444","spectrum_index":10387},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atecegatran metoxil","exact_mass":496.133,"inchikey":"XSNMGLZVFNDDPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.122,"smiles":"CON=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(O)c2cc(OC(F)F)cc(Cl)c2)cc1","spectrum_id":"CCMSLIB00016222445","spectrum_index":10388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisone","exact_mass":358.178,"inchikey":"XOFYZVNMUHMLCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.186,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016222446","spectrum_index":10389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atecegatran metoxil","exact_mass":496.133,"inchikey":"XSNMGLZVFNDDPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.141,"smiles":"CON=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(O)c2cc(OC(F)F)cc(Cl)c2)cc1","spectrum_id":"CCMSLIB00016222447","spectrum_index":10390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terflavoxate","exact_mass":419.21,"inchikey":"VQTYZZPDAFGNCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.218,"smiles":"Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OC(C)(C)CN2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016222448","spectrum_index":10391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3922841","exact_mass":578.289,"inchikey":"UCIXIQRCAGGOJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.297,"smiles":"CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1","spectrum_id":"CCMSLIB00016222449","spectrum_index":10392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omipalisib","exact_mass":505.103,"inchikey":"CGBJSGAELGCMKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.11,"smiles":"COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1","spectrum_id":"CCMSLIB00016222450","spectrum_index":10393},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omipalisib","exact_mass":505.101,"inchikey":"CGBJSGAELGCMKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.091,"smiles":"COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1","spectrum_id":"CCMSLIB00016222451","spectrum_index":10394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tranilast","exact_mass":327.111,"inchikey":"NZHGWWWHIYHZNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.119,"smiles":"COc1c(OC)cc(C=CC(=O)Nc2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016222452","spectrum_index":10395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.067,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016222453","spectrum_index":10396},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.049,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016222454","spectrum_index":10397},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.218,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.208,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016222455","spectrum_index":10398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.218,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.226,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016222457","spectrum_index":10399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indomethacin","exact_mass":357.077,"inchikey":"CGIGDMFJXJATDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.085,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O","spectrum_id":"CCMSLIB00016222458","spectrum_index":10400},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indomethacin","exact_mass":357.077,"inchikey":"CGIGDMFJXJATDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.066,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O","spectrum_id":"CCMSLIB00016222459","spectrum_index":10401},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW678248","exact_mass":517.026,"inchikey":"BTOMIMSUTLPSHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.016,"smiles":"Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1","spectrum_id":"CCMSLIB00016222460","spectrum_index":10402},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.141,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.13,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016222461","spectrum_index":10403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.141,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.149,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016222462","spectrum_index":10404},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.141,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.104,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016222463","spectrum_index":10405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"testosterone propionate","exact_mass":344.235,"inchikey":"PDMMFKSKQVNJMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016222464","spectrum_index":10406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160521","exact_mass":578.247,"inchikey":"OZHIVUNJPZMFBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.255,"smiles":"Cc1ccccc1-c1nc(NC2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016222465","spectrum_index":10407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pentamidine","exact_mass":340.191,"inchikey":"XDRYMKDFEDOLFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.199,"smiles":"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1","spectrum_id":"CCMSLIB00016222466","spectrum_index":10408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidafenacin","exact_mass":319.169,"inchikey":"SQKXYSGRELMAAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.177,"smiles":"Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016222467","spectrum_index":10409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162388","exact_mass":469.139,"inchikey":"YSSPGXCFFITNCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.147,"smiles":"CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21","spectrum_id":"CCMSLIB00016222468","spectrum_index":10410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PERINDOPRIL","exact_mass":368.232,"inchikey":"IPVQLZZIHOAWMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.24,"smiles":"CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC","spectrum_id":"CCMSLIB00016222469","spectrum_index":10411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-TT7PL9XFE2","exact_mass":509.245,"inchikey":"IHSGHTLNHSMKII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.253,"smiles":"COc1c(OC)c(-c2ccc(F)cc2)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1","spectrum_id":"CCMSLIB00016222470","spectrum_index":10412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terflavoxate","exact_mass":419.211,"inchikey":"VQTYZZPDAFGNCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.219,"smiles":"Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OC(C)(C)CN2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016222471","spectrum_index":10413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3922841","exact_mass":578.29,"inchikey":"UCIXIQRCAGGOJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.298,"smiles":"CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1","spectrum_id":"CCMSLIB00016222472","spectrum_index":10414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elarofiban","exact_mass":416.243,"inchikey":"ABNXKGFLZFSILK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.251,"smiles":"O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1","spectrum_id":"CCMSLIB00016222473","spectrum_index":10415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgp 12177","exact_mass":279.158,"inchikey":"UMQUQWCJKFOUGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.166,"smiles":"CC(C)(C)NCC(O)COc1c2[nH]c(=O)[nH]c2ccc1","spectrum_id":"CCMSLIB00016222474","spectrum_index":10416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-1T5080OCPW","exact_mass":463.203,"inchikey":"JYJKOWWSKTWAJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.211,"smiles":"N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1","spectrum_id":"CCMSLIB00016222475","spectrum_index":10417},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-1T5080OCPW","exact_mass":463.203,"inchikey":"JYJKOWWSKTWAJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.193,"smiles":"N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1","spectrum_id":"CCMSLIB00016222476","spectrum_index":10418},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methacycline","exact_mass":442.139,"inchikey":"XIYOPDCBBDCGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.129,"smiles":"C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2","spectrum_id":"CCMSLIB00016222477","spectrum_index":10419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methacycline","exact_mass":442.139,"inchikey":"XIYOPDCBBDCGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.147,"smiles":"C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2","spectrum_id":"CCMSLIB00016222478","spectrum_index":10420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nemonoxacin","exact_mass":371.185,"inchikey":"AVPQPGFLVZTJOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.193,"smiles":"COc1c2c(ccc1N1CC(C)CC(N)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222479","spectrum_index":10421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L001641","exact_mass":391.119,"inchikey":"XSOXUIXLUNBLJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.127,"smiles":"CC(Cc1cc2c(cc1)OC(C(=O)O)CO2)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016222480","spectrum_index":10422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisone","exact_mass":358.178,"inchikey":"XOFYZVNMUHMLCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.186,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016222481","spectrum_index":10423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atecegatran metoxil","exact_mass":496.133,"inchikey":"XSNMGLZVFNDDPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.141,"smiles":"CON=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(O)c2cc(OC(F)F)cc(Cl)c2)cc1","spectrum_id":"CCMSLIB00016222482","spectrum_index":10424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omipalisib","exact_mass":505.103,"inchikey":"CGBJSGAELGCMKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.111,"smiles":"COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1","spectrum_id":"CCMSLIB00016222483","spectrum_index":10425},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.023,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016222484","spectrum_index":10426},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.049,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016222485","spectrum_index":10427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.067,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016222486","spectrum_index":10428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.22,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.227,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016222487","spectrum_index":10429},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.22,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.209,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016222488","spectrum_index":10430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indomethacin","exact_mass":357.077,"inchikey":"CGIGDMFJXJATDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.084,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O","spectrum_id":"CCMSLIB00016222489","spectrum_index":10431},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW678248","exact_mass":517.027,"inchikey":"BTOMIMSUTLPSHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.017,"smiles":"Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1","spectrum_id":"CCMSLIB00016222490","spectrum_index":10432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.141,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.148,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016222491","spectrum_index":10433},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fasidotril","exact_mass":443.141,"inchikey":"KKBIUAUSZKGNOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.13,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016222493","spectrum_index":10434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"testosterone propionate","exact_mass":344.236,"inchikey":"PDMMFKSKQVNJMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016222494","spectrum_index":10435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160521","exact_mass":578.25,"inchikey":"OZHIVUNJPZMFBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.258,"smiles":"Cc1ccccc1-c1nc(NC2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016222495","spectrum_index":10436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methacycline","exact_mass":442.138,"inchikey":"XIYOPDCBBDCGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.146,"smiles":"C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2","spectrum_id":"CCMSLIB00016222496","spectrum_index":10437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imidafenacin","exact_mass":319.169,"inchikey":"SQKXYSGRELMAAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.177,"smiles":"Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016222497","spectrum_index":10438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162388","exact_mass":469.138,"inchikey":"YSSPGXCFFITNCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.146,"smiles":"CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21","spectrum_id":"CCMSLIB00016222498","spectrum_index":10439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PERINDOPRIL","exact_mass":368.231,"inchikey":"IPVQLZZIHOAWMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.239,"smiles":"CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC","spectrum_id":"CCMSLIB00016222499","spectrum_index":10440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-TT7PL9XFE2","exact_mass":509.244,"inchikey":"IHSGHTLNHSMKII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.252,"smiles":"COc1c(OC)c(-c2ccc(F)cc2)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1","spectrum_id":"CCMSLIB00016222500","spectrum_index":10441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terflavoxate","exact_mass":419.21,"inchikey":"VQTYZZPDAFGNCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.218,"smiles":"Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OC(C)(C)CN2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016222501","spectrum_index":10442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3922841","exact_mass":578.289,"inchikey":"UCIXIQRCAGGOJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.297,"smiles":"CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1","spectrum_id":"CCMSLIB00016222502","spectrum_index":10443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elarofiban","exact_mass":416.243,"inchikey":"ABNXKGFLZFSILK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.25,"smiles":"O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1","spectrum_id":"CCMSLIB00016222503","spectrum_index":10444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgp 12177","exact_mass":279.158,"inchikey":"UMQUQWCJKFOUGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.166,"smiles":"CC(C)(C)NCC(O)COc1c2[nH]c(=O)[nH]c2ccc1","spectrum_id":"CCMSLIB00016222504","spectrum_index":10445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-1T5080OCPW","exact_mass":463.202,"inchikey":"JYJKOWWSKTWAJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.21,"smiles":"N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1","spectrum_id":"CCMSLIB00016222505","spectrum_index":10446},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-1T5080OCPW","exact_mass":463.202,"inchikey":"JYJKOWWSKTWAJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.192,"smiles":"N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1","spectrum_id":"CCMSLIB00016222506","spectrum_index":10447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pentamidine","exact_mass":340.19,"inchikey":"XDRYMKDFEDOLFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.198,"smiles":"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1","spectrum_id":"CCMSLIB00016222507","spectrum_index":10448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nemonoxacin","exact_mass":371.185,"inchikey":"AVPQPGFLVZTJOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.193,"smiles":"COc1c2c(ccc1N1CC(C)CC(N)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222508","spectrum_index":10449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L001641","exact_mass":391.118,"inchikey":"XSOXUIXLUNBLJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.126,"smiles":"CC(Cc1cc2c(cc1)OC(C(=O)O)CO2)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016222509","spectrum_index":10450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisone","exact_mass":358.178,"inchikey":"XOFYZVNMUHMLCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.186,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016222510","spectrum_index":10451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Atecegatran metoxil","exact_mass":496.132,"inchikey":"XSNMGLZVFNDDPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.14,"smiles":"CON=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(O)c2cc(OC(F)F)cc(Cl)c2)cc1","spectrum_id":"CCMSLIB00016222511","spectrum_index":10452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omipalisib","exact_mass":505.102,"inchikey":"CGBJSGAELGCMKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.11,"smiles":"COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1","spectrum_id":"CCMSLIB00016222512","spectrum_index":10453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.067,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016222513","spectrum_index":10454},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.048,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016222514","spectrum_index":10455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.219,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.227,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016222515","spectrum_index":10456},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"137005-17-5","exact_mass":477.219,"inchikey":"BBFYYYDDMZMPLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.209,"smiles":"CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016222516","spectrum_index":10457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indomethacin","exact_mass":357.077,"inchikey":"CGIGDMFJXJATDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.085,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O","spectrum_id":"CCMSLIB00016222517","spectrum_index":10458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW678248","exact_mass":517.026,"inchikey":"BTOMIMSUTLPSHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.034,"smiles":"Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1","spectrum_id":"CCMSLIB00016222518","spectrum_index":10459},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW678248","exact_mass":517.026,"inchikey":"BTOMIMSUTLPSHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.016,"smiles":"Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1","spectrum_id":"CCMSLIB00016222519","spectrum_index":10460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"testosterone propionate","exact_mass":344.235,"inchikey":"PDMMFKSKQVNJMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016222520","spectrum_index":10461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160521","exact_mass":578.247,"inchikey":"OZHIVUNJPZMFBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.255,"smiles":"Cc1ccccc1-c1nc(NC2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016222521","spectrum_index":10462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4065169","exact_mass":448.137,"inchikey":"QPWKXYZJANVPLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.145,"smiles":"CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1","spectrum_id":"CCMSLIB00016222522","spectrum_index":10463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivabradine","exact_mass":468.263,"inchikey":"ACRHBAYQBXXRTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.271,"smiles":"COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1","spectrum_id":"CCMSLIB00016222523","spectrum_index":10464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PCO371","exact_mass":635.203,"inchikey":"LDZJFVOUPUFOHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":636.211,"smiles":"Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O","spectrum_id":"CCMSLIB00016222524","spectrum_index":10465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropifexor","exact_mass":603.145,"inchikey":"VYLOOGHLKSNNEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.152,"smiles":"O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1","spectrum_id":"CCMSLIB00016222525","spectrum_index":10466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"picotamide","exact_mass":376.154,"inchikey":"KYWCWBXGRWWINE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.162,"smiles":"COc1c(C(=O)NCc2cnccc2)cc(C(=O)NCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016222526","spectrum_index":10467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOPENTOL","exact_mass":834.897,"inchikey":"IUNJANQVIJDFTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":835.905,"smiles":"COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016222527","spectrum_index":10468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-1386","exact_mass":371.185,"inchikey":"FPGNKXCEPARJDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.193,"smiles":"CC(NC(=O)Cn1cnc2c1c(F)c(F)cc2)c1ccc(C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016222528","spectrum_index":10469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bederocin","exact_mass":449.057,"inchikey":"BGJMKHPWCFXMOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.065,"smiles":"C=C(F)c1c(Br)c(C)c(CNCCCNc2cc(=O)c3ccccc3[nH]2)s1","spectrum_id":"CCMSLIB00016222529","spectrum_index":10470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crenolanib","exact_mass":443.233,"inchikey":"DYNHJHQFHQTFTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.241,"smiles":"CC1(COc2cc3c(cc2)n(-c2ccc4cccc(N5CCC(N)CC5)c4n2)cn3)COC1","spectrum_id":"CCMSLIB00016222530","spectrum_index":10471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.211,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.219,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016222531","spectrum_index":10472},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.211,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.201,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016222532","spectrum_index":10473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12966276","exact_mass":488.2,"inchikey":"ZVUSKJPRMYQKKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.208,"smiles":"O=C(NCCO)C1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1","spectrum_id":"CCMSLIB00016222533","spectrum_index":10474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Femoxetine","exact_mass":311.189,"inchikey":"OJSFTALXCYKKFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"COc1ccc(OCC2CN(C)CCC2c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222535","spectrum_index":10475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vinpocetine","exact_mass":350.2,"inchikey":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41","spectrum_id":"CCMSLIB00016222536","spectrum_index":10476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nadifloxacin","exact_mass":360.149,"inchikey":"JYJTVFIEFKZWCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.157,"smiles":"CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31","spectrum_id":"CCMSLIB00016222537","spectrum_index":10477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-C39RW7KT94","exact_mass":516.239,"inchikey":"DCYGPXCSWDZTIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.247,"smiles":"CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222538","spectrum_index":10478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antihistamine-1","exact_mass":389.202,"inchikey":"YGQQBKYVKLZEMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.21,"smiles":"Cc1cn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nc1","spectrum_id":"CCMSLIB00016222539","spectrum_index":10479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-122047","exact_mass":423.161,"inchikey":"UBHKJRYGKOSQDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.169,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(=O)N3CCN(C)CC3)n2)cc1","spectrum_id":"CCMSLIB00016222541","spectrum_index":10480},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"G8XHQ3A39H","exact_mass":398.158,"inchikey":"VJRVZEJVUUHRRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.122,"smiles":"CN(C)N=Nc1ccc(C(=O)c2ccc(OCCC(=O)NCC(=O)O)cc2)cc1","spectrum_id":"CCMSLIB00016222543","spectrum_index":10481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"G8XHQ3A39H","exact_mass":398.158,"inchikey":"VJRVZEJVUUHRRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.166,"smiles":"CN(C)N=Nc1ccc(C(=O)c2ccc(OCCC(=O)NCC(=O)O)cc2)cc1","spectrum_id":"CCMSLIB00016222544","spectrum_index":10482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"286456-42-6","exact_mass":399.162,"inchikey":"BQDUNOMMYOKHEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.17,"smiles":"Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3)nnc2cc1C(C)(C)C","spectrum_id":"CCMSLIB00016222545","spectrum_index":10483},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.172,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.162,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016222546","spectrum_index":10484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.172,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.18,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016222547","spectrum_index":10485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cdp-840","exact_mass":373.205,"inchikey":"UTUUPXBCDMQYRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.212,"smiles":"COc1c(OC2CCCC2)cc(C(Cc2ccncc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222548","spectrum_index":10486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Basmisanil","exact_mass":445.11,"inchikey":"VCGRFBXVSFAGGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.118,"smiles":"Cc1c(COc2ncc(C(=O)N3CCS(=O)(=O)CC3)cc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016222549","spectrum_index":10487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PH-797804","exact_mass":476.055,"inchikey":"KCAJXIDMCNPGHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.063,"smiles":"CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1","spectrum_id":"CCMSLIB00016222550","spectrum_index":10488},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PH-797804","exact_mass":476.055,"inchikey":"KCAJXIDMCNPGHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.045,"smiles":"CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1","spectrum_id":"CCMSLIB00016222551","spectrum_index":10489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BW B70C","exact_mass":316.122,"inchikey":"UAIYNMRLUHHRMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.13,"smiles":"CC(C=Cc1cc(Oc2ccc(F)cc2)ccc1)N(O)C(N)=O","spectrum_id":"CCMSLIB00016222552","spectrum_index":10490},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-85-8501","exact_mass":474.097,"inchikey":"YAJWYFPMASPAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.087,"smiles":"CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016222553","spectrum_index":10491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-85-8501","exact_mass":474.097,"inchikey":"YAJWYFPMASPAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.105,"smiles":"CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016222554","spectrum_index":10492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160835","exact_mass":576.264,"inchikey":"IMBBJVLVGZVJAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.271,"smiles":"CN1C(=O)C(NC(=O)NC(CC2CCCCC2)C(O)CSc2nnnn2C)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222555","spectrum_index":10493},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clevidipine","exact_mass":455.091,"inchikey":"KPBZROQVTHLCDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.08,"smiles":"CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016222556","spectrum_index":10494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clevidipine","exact_mass":455.091,"inchikey":"KPBZROQVTHLCDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.098,"smiles":"CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016222557","spectrum_index":10495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4065169","exact_mass":448.137,"inchikey":"QPWKXYZJANVPLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.145,"smiles":"CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1","spectrum_id":"CCMSLIB00016222558","spectrum_index":10496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivabradine","exact_mass":468.263,"inchikey":"ACRHBAYQBXXRTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.271,"smiles":"COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1","spectrum_id":"CCMSLIB00016222559","spectrum_index":10497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bederocin","exact_mass":449.057,"inchikey":"BGJMKHPWCFXMOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.064,"smiles":"C=C(F)c1c(Br)c(C)c(CNCCCNc2cc(=O)c3ccccc3[nH]2)s1","spectrum_id":"CCMSLIB00016222560","spectrum_index":10498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12966276","exact_mass":488.2,"inchikey":"ZVUSKJPRMYQKKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.208,"smiles":"O=C(NCCO)C1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1","spectrum_id":"CCMSLIB00016222561","spectrum_index":10499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antihistamine-1","exact_mass":389.202,"inchikey":"YGQQBKYVKLZEMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.21,"smiles":"Cc1cn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nc1","spectrum_id":"CCMSLIB00016222562","spectrum_index":10500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cdp-840","exact_mass":373.205,"inchikey":"UTUUPXBCDMQYRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.213,"smiles":"COc1c(OC2CCCC2)cc(C(Cc2ccncc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222563","spectrum_index":10501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PCO371","exact_mass":635.204,"inchikey":"LDZJFVOUPUFOHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":636.212,"smiles":"Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O","spectrum_id":"CCMSLIB00016222564","spectrum_index":10502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropifexor","exact_mass":603.146,"inchikey":"VYLOOGHLKSNNEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.154,"smiles":"O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1","spectrum_id":"CCMSLIB00016222565","spectrum_index":10503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"picotamide","exact_mass":376.154,"inchikey":"KYWCWBXGRWWINE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.162,"smiles":"COc1c(C(=O)NCc2cnccc2)cc(C(=O)NCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016222566","spectrum_index":10504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOPENTOL","exact_mass":834.897,"inchikey":"IUNJANQVIJDFTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":835.904,"smiles":"COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016222567","spectrum_index":10505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.211,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.219,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016222568","spectrum_index":10506},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.211,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.201,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016222569","spectrum_index":10507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nadifloxacin","exact_mass":360.149,"inchikey":"JYJTVFIEFKZWCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.157,"smiles":"CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31","spectrum_id":"CCMSLIB00016222570","spectrum_index":10508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vinpocetine","exact_mass":350.2,"inchikey":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41","spectrum_id":"CCMSLIB00016222571","spectrum_index":10509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-C39RW7KT94","exact_mass":516.239,"inchikey":"DCYGPXCSWDZTIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.247,"smiles":"CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222572","spectrum_index":10510},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-C39RW7KT94","exact_mass":516.239,"inchikey":"DCYGPXCSWDZTIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.229,"smiles":"CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222573","spectrum_index":10511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"286456-42-6","exact_mass":399.162,"inchikey":"BQDUNOMMYOKHEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.17,"smiles":"Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3)nnc2cc1C(C)(C)C","spectrum_id":"CCMSLIB00016222574","spectrum_index":10512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"G8XHQ3A39H","exact_mass":398.159,"inchikey":"VJRVZEJVUUHRRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.166,"smiles":"CN(C)N=Nc1ccc(C(=O)c2ccc(OCCC(=O)NCC(=O)O)cc2)cc1","spectrum_id":"CCMSLIB00016222576","spectrum_index":10513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-122047","exact_mass":423.162,"inchikey":"UBHKJRYGKOSQDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.17,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(=O)N3CCN(C)CC3)n2)cc1","spectrum_id":"CCMSLIB00016222579","spectrum_index":10514},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.172,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.162,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016222580","spectrum_index":10515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.172,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.18,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016222581","spectrum_index":10516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Basmisanil","exact_mass":445.111,"inchikey":"VCGRFBXVSFAGGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.119,"smiles":"Cc1c(COc2ncc(C(=O)N3CCS(=O)(=O)CC3)cc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016222582","spectrum_index":10517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PH-797804","exact_mass":476.054,"inchikey":"KCAJXIDMCNPGHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.062,"smiles":"CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1","spectrum_id":"CCMSLIB00016222583","spectrum_index":10518},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PH-797804","exact_mass":476.054,"inchikey":"KCAJXIDMCNPGHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.044,"smiles":"CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1","spectrum_id":"CCMSLIB00016222584","spectrum_index":10519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160835","exact_mass":576.264,"inchikey":"IMBBJVLVGZVJAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.272,"smiles":"CN1C(=O)C(NC(=O)NC(CC2CCCCC2)C(O)CSc2nnnn2C)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222585","spectrum_index":10520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"picotamide","exact_mass":376.154,"inchikey":"KYWCWBXGRWWINE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.162,"smiles":"COc1c(C(=O)NCc2cnccc2)cc(C(=O)NCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016222586","spectrum_index":10521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4065169","exact_mass":448.138,"inchikey":"QPWKXYZJANVPLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.145,"smiles":"CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1","spectrum_id":"CCMSLIB00016222587","spectrum_index":10522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivabradine","exact_mass":468.263,"inchikey":"ACRHBAYQBXXRTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.271,"smiles":"COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1","spectrum_id":"CCMSLIB00016222588","spectrum_index":10523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Crenolanib","exact_mass":443.232,"inchikey":"DYNHJHQFHQTFTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.24,"smiles":"CC1(COc2cc3c(cc2)n(-c2ccc4cccc(N5CCC(N)CC5)c4n2)cn3)COC1","spectrum_id":"CCMSLIB00016222589","spectrum_index":10524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"G8XHQ3A39H","exact_mass":398.159,"inchikey":"VJRVZEJVUUHRRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.167,"smiles":"CN(C)N=Nc1ccc(C(=O)c2ccc(OCCC(=O)NCC(=O)O)cc2)cc1","spectrum_id":"CCMSLIB00016222590","spectrum_index":10525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PCO371","exact_mass":635.2,"inchikey":"LDZJFVOUPUFOHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":636.208,"smiles":"Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O","spectrum_id":"CCMSLIB00016222591","spectrum_index":10526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropifexor","exact_mass":603.144,"inchikey":"VYLOOGHLKSNNEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.152,"smiles":"O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1","spectrum_id":"CCMSLIB00016222592","spectrum_index":10527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOPENTOL","exact_mass":834.882,"inchikey":"IUNJANQVIJDFTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":835.89,"smiles":"COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016222593","spectrum_index":10528},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.211,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.201,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016222594","spectrum_index":10529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.211,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.219,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016222595","spectrum_index":10530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12966276","exact_mass":488.2,"inchikey":"ZVUSKJPRMYQKKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.208,"smiles":"O=C(NCCO)C1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1","spectrum_id":"CCMSLIB00016222597","spectrum_index":10531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nadifloxacin","exact_mass":360.149,"inchikey":"JYJTVFIEFKZWCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.157,"smiles":"CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31","spectrum_id":"CCMSLIB00016222598","spectrum_index":10532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vinpocetine","exact_mass":350.2,"inchikey":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41","spectrum_id":"CCMSLIB00016222599","spectrum_index":10533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-C39RW7KT94","exact_mass":516.239,"inchikey":"DCYGPXCSWDZTIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.246,"smiles":"CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222600","spectrum_index":10534},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-C39RW7KT94","exact_mass":516.239,"inchikey":"DCYGPXCSWDZTIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.228,"smiles":"CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222601","spectrum_index":10535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antihistamine-1","exact_mass":389.202,"inchikey":"YGQQBKYVKLZEMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.21,"smiles":"Cc1cn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nc1","spectrum_id":"CCMSLIB00016222602","spectrum_index":10536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"286456-42-6","exact_mass":399.162,"inchikey":"BQDUNOMMYOKHEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.17,"smiles":"Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3)nnc2cc1C(C)(C)C","spectrum_id":"CCMSLIB00016222603","spectrum_index":10537},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"286456-42-6","exact_mass":399.162,"inchikey":"BQDUNOMMYOKHEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.152,"smiles":"Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3)nnc2cc1C(C)(C)C","spectrum_id":"CCMSLIB00016222604","spectrum_index":10538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-122047","exact_mass":423.161,"inchikey":"UBHKJRYGKOSQDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.169,"smiles":"COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(=O)N3CCN(C)CC3)n2)cc1","spectrum_id":"CCMSLIB00016222606","spectrum_index":10539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.173,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.181,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016222607","spectrum_index":10540},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.173,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.163,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016222608","spectrum_index":10541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cdp-840","exact_mass":373.205,"inchikey":"UTUUPXBCDMQYRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.212,"smiles":"COc1c(OC2CCCC2)cc(C(Cc2ccncc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222609","spectrum_index":10542},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PH-797804","exact_mass":476.055,"inchikey":"KCAJXIDMCNPGHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.044,"smiles":"CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1","spectrum_id":"CCMSLIB00016222610","spectrum_index":10543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PH-797804","exact_mass":476.055,"inchikey":"KCAJXIDMCNPGHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.063,"smiles":"CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1","spectrum_id":"CCMSLIB00016222611","spectrum_index":10544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Basmisanil","exact_mass":445.111,"inchikey":"VCGRFBXVSFAGGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.119,"smiles":"Cc1c(COc2ncc(C(=O)N3CCS(=O)(=O)CC3)cc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016222612","spectrum_index":10545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160835","exact_mass":576.262,"inchikey":"IMBBJVLVGZVJAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.27,"smiles":"CN1C(=O)C(NC(=O)NC(CC2CCCCC2)C(O)CSc2nnnn2C)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222613","spectrum_index":10546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"552-02 Free base","exact_mass":451.173,"inchikey":"NTRKMGDUWYBLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.181,"smiles":"NC(=NCCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016222614","spectrum_index":10547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUFENTANIL","exact_mass":386.203,"inchikey":"GGCSSNBKKAUURC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.211,"smiles":"CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1","spectrum_id":"CCMSLIB00016222615","spectrum_index":10548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clopimozide","exact_mass":495.189,"inchikey":"JCZYXTVBWHAWLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.197,"smiles":"O=c1[nH]c2c(ccc(Cl)c2)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016222616","spectrum_index":10549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,2,4-Triazolo[4,3-b]pyridazine-3,6(2H,5H)-dione, 8-(4-chlorophenyl)-2-ethyl-7-(2-methyl-5-pyrimidinyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-","exact_mass":555.139,"inchikey":"KYOICGKIVJTIGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.147,"smiles":"CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3c(C)nc(C(F)(F)F)cc3)n2c1=O","spectrum_id":"CCMSLIB00016222617","spectrum_index":10550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naratriptan","exact_mass":335.167,"inchikey":"AMKVXSZCKVJAGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.175,"smiles":"CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1","spectrum_id":"CCMSLIB00016222618","spectrum_index":10551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-2478","exact_mass":574.289,"inchikey":"VFUXSYAXEKYYMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.297,"smiles":"CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O","spectrum_id":"CCMSLIB00016222619","spectrum_index":10552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK1070916","exact_mass":507.275,"inchikey":"QTBWCSQGBMPECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.283,"smiles":"CCn1cc(-c2c3cc(-c4cccc(CN(C)C)c4)[nH]c3ncc2)c(-c2ccc(NC(=O)N(C)C)cc2)n1","spectrum_id":"CCMSLIB00016222620","spectrum_index":10553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BISOPROLOL","exact_mass":325.226,"inchikey":"VHYCDWMUTMEGQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.233,"smiles":"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1","spectrum_id":"CCMSLIB00016222621","spectrum_index":10554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acorafloxacin","exact_mass":419.166,"inchikey":"VMKVDAAFMQKZJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.174,"smiles":"COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222622","spectrum_index":10555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ISOFLUPREDONE","exact_mass":378.184,"inchikey":"WAIJIHDWAKJCBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.192,"smiles":"CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F","spectrum_id":"CCMSLIB00016222623","spectrum_index":10556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aligeron","exact_mass":292.194,"inchikey":"QWGCFVBATALVAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.202,"smiles":"C=CCN1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016222624","spectrum_index":10557},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"162042-44-6","exact_mass":507.236,"inchikey":"WDERJSQJYIJOPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.226,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1","spectrum_id":"CCMSLIB00016222626","spectrum_index":10558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"162042-44-6","exact_mass":507.236,"inchikey":"WDERJSQJYIJOPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.244,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1","spectrum_id":"CCMSLIB00016222627","spectrum_index":10559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL468158","exact_mass":435.973,"inchikey":"UWMUACHBPAPWQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.981,"smiles":"Cn1c(Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)n[nH]c1=O","spectrum_id":"CCMSLIB00016222631","spectrum_index":10560},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"APD597","exact_mass":479.183,"inchikey":"WPDCHTSXOPUOII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.173,"smiles":"COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1","spectrum_id":"CCMSLIB00016222632","spectrum_index":10561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diflorasone diacetate","exact_mass":494.211,"inchikey":"BOBLHFUVNSFZPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.219,"smiles":"CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222633","spectrum_index":10562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ono-1301","exact_mass":428.174,"inchikey":"WBBLIRPKRKYMTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.182,"smiles":"O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1","spectrum_id":"CCMSLIB00016222634","spectrum_index":10563},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161602","exact_mass":493.102,"inchikey":"HNUAJFARSABQJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.091,"smiles":"CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O","spectrum_id":"CCMSLIB00016222635","spectrum_index":10564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161602","exact_mass":493.102,"inchikey":"HNUAJFARSABQJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.109,"smiles":"CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O","spectrum_id":"CCMSLIB00016222636","spectrum_index":10565},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"851728-60-4","exact_mass":451.066,"inchikey":"FJMQJSUOOGOWBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.056,"smiles":"CC(F)(F)CN1CCOc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2C1=O","spectrum_id":"CCMSLIB00016222637","spectrum_index":10566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"851728-60-4","exact_mass":451.066,"inchikey":"FJMQJSUOOGOWBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.074,"smiles":"CC(F)(F)CN1CCOc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2C1=O","spectrum_id":"CCMSLIB00016222638","spectrum_index":10567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1644299","exact_mass":478.118,"inchikey":"ODUUUGYLEOEHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.126,"smiles":"CC(=NOCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)s1)c1cc(C)c(OCC(=O)O)cc1","spectrum_id":"CCMSLIB00016222639","spectrum_index":10568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sodelglitazar","exact_mass":499.089,"inchikey":"ZUGQWAYOWCBWGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.097,"smiles":"Cc1c(OC(C)(C)C(=O)O)ccc(SCc2c(C)nc(-c3c(F)cc(C(F)(F)F)cc3)s2)c1","spectrum_id":"CCMSLIB00016222640","spectrum_index":10569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"552-02 Free base","exact_mass":451.174,"inchikey":"NTRKMGDUWYBLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.181,"smiles":"NC(=NCCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016222641","spectrum_index":10570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-2478","exact_mass":574.29,"inchikey":"VFUXSYAXEKYYMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.298,"smiles":"CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O","spectrum_id":"CCMSLIB00016222642","spectrum_index":10571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BISOPROLOL","exact_mass":325.225,"inchikey":"VHYCDWMUTMEGQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.233,"smiles":"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1","spectrum_id":"CCMSLIB00016222643","spectrum_index":10572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acorafloxacin","exact_mass":419.166,"inchikey":"VMKVDAAFMQKZJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.173,"smiles":"COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222644","spectrum_index":10573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUFENTANIL","exact_mass":386.203,"inchikey":"GGCSSNBKKAUURC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.211,"smiles":"CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1","spectrum_id":"CCMSLIB00016222645","spectrum_index":10574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clopimozide","exact_mass":495.189,"inchikey":"JCZYXTVBWHAWLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.197,"smiles":"O=c1[nH]c2c(ccc(Cl)c2)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016222646","spectrum_index":10575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sodelglitazar","exact_mass":499.09,"inchikey":"ZUGQWAYOWCBWGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.098,"smiles":"Cc1c(OC(C)(C)C(=O)O)ccc(SCc2c(C)nc(-c3c(F)cc(C(F)(F)F)cc3)s2)c1","spectrum_id":"CCMSLIB00016222647","spectrum_index":10576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naratriptan","exact_mass":335.167,"inchikey":"AMKVXSZCKVJAGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.175,"smiles":"CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1","spectrum_id":"CCMSLIB00016222648","spectrum_index":10577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK1070916","exact_mass":507.275,"inchikey":"QTBWCSQGBMPECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.283,"smiles":"CCn1cc(-c2c3cc(-c4cccc(CN(C)C)c4)[nH]c3ncc2)c(-c2ccc(NC(=O)N(C)C)cc2)n1","spectrum_id":"CCMSLIB00016222649","spectrum_index":10578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ISOFLUPREDONE","exact_mass":378.184,"inchikey":"WAIJIHDWAKJCBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.192,"smiles":"CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F","spectrum_id":"CCMSLIB00016222650","spectrum_index":10579},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"162042-44-6","exact_mass":507.237,"inchikey":"WDERJSQJYIJOPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.226,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1","spectrum_id":"CCMSLIB00016222652","spectrum_index":10580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"162042-44-6","exact_mass":507.237,"inchikey":"WDERJSQJYIJOPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.244,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1","spectrum_id":"CCMSLIB00016222653","spectrum_index":10581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5690000","exact_mass":532.123,"inchikey":"YDPROYMEVUKYHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.131,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016222654","spectrum_index":10582},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5690000","exact_mass":532.123,"inchikey":"YDPROYMEVUKYHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.113,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016222655","spectrum_index":10583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL468158","exact_mass":435.973,"inchikey":"UWMUACHBPAPWQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.981,"smiles":"Cn1c(Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)n[nH]c1=O","spectrum_id":"CCMSLIB00016222656","spectrum_index":10584},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"APD597","exact_mass":479.184,"inchikey":"WPDCHTSXOPUOII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.173,"smiles":"COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1","spectrum_id":"CCMSLIB00016222657","spectrum_index":10585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ono-1301","exact_mass":428.174,"inchikey":"WBBLIRPKRKYMTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.182,"smiles":"O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1","spectrum_id":"CCMSLIB00016222658","spectrum_index":10586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diflorasone diacetate","exact_mass":494.212,"inchikey":"BOBLHFUVNSFZPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.22,"smiles":"CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222659","spectrum_index":10587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,2,4-Triazolo[4,3-b]pyridazine-3,6(2H,5H)-dione, 8-(4-chlorophenyl)-2-ethyl-7-(2-methyl-5-pyrimidinyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-","exact_mass":555.139,"inchikey":"KYOICGKIVJTIGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.147,"smiles":"CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3c(C)nc(C(F)(F)F)cc3)n2c1=O","spectrum_id":"CCMSLIB00016222660","spectrum_index":10588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161602","exact_mass":493.102,"inchikey":"HNUAJFARSABQJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.109,"smiles":"CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O","spectrum_id":"CCMSLIB00016222661","spectrum_index":10589},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161602","exact_mass":493.102,"inchikey":"HNUAJFARSABQJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.091,"smiles":"CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O","spectrum_id":"CCMSLIB00016222662","spectrum_index":10590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1644299","exact_mass":478.118,"inchikey":"ODUUUGYLEOEHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.125,"smiles":"CC(=NOCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)s1)c1cc(C)c(OCC(=O)O)cc1","spectrum_id":"CCMSLIB00016222663","spectrum_index":10591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"552-02 Free base","exact_mass":451.174,"inchikey":"NTRKMGDUWYBLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.181,"smiles":"NC(=NCCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016222664","spectrum_index":10592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BISOPROLOL","exact_mass":325.226,"inchikey":"VHYCDWMUTMEGQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.234,"smiles":"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1","spectrum_id":"CCMSLIB00016222665","spectrum_index":10593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acorafloxacin","exact_mass":419.166,"inchikey":"VMKVDAAFMQKZJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.174,"smiles":"COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222666","spectrum_index":10594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clopimozide","exact_mass":495.189,"inchikey":"JCZYXTVBWHAWLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.197,"smiles":"O=c1[nH]c2c(ccc(Cl)c2)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016222667","spectrum_index":10595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sodelglitazar","exact_mass":499.09,"inchikey":"ZUGQWAYOWCBWGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.098,"smiles":"Cc1c(OC(C)(C)C(=O)O)ccc(SCc2c(C)nc(-c3c(F)cc(C(F)(F)F)cc3)s2)c1","spectrum_id":"CCMSLIB00016222668","spectrum_index":10596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naratriptan","exact_mass":335.167,"inchikey":"AMKVXSZCKVJAGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.175,"smiles":"CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1","spectrum_id":"CCMSLIB00016222669","spectrum_index":10597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-2478","exact_mass":574.289,"inchikey":"VFUXSYAXEKYYMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.297,"smiles":"CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O","spectrum_id":"CCMSLIB00016222670","spectrum_index":10598},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-2478","exact_mass":574.289,"inchikey":"VFUXSYAXEKYYMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.279,"smiles":"CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O","spectrum_id":"CCMSLIB00016222671","spectrum_index":10599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK1070916","exact_mass":507.275,"inchikey":"QTBWCSQGBMPECM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.283,"smiles":"CCn1cc(-c2c3cc(-c4cccc(CN(C)C)c4)[nH]c3ncc2)c(-c2ccc(NC(=O)N(C)C)cc2)n1","spectrum_id":"CCMSLIB00016222673","spectrum_index":10600},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1843486","exact_mass":425.267,"inchikey":"FNDBZHWDADSBKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.256,"smiles":"Cc1cnc(N(C(=O)c2ccco2)C2CCN(CCC(O)C3CCCCC3)CC2)cc1","spectrum_id":"CCMSLIB00016222674","spectrum_index":10601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ISOFLUPREDONE","exact_mass":378.185,"inchikey":"WAIJIHDWAKJCBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.192,"smiles":"CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F","spectrum_id":"CCMSLIB00016222675","spectrum_index":10602},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUFENTANIL","exact_mass":386.202,"inchikey":"GGCSSNBKKAUURC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.192,"smiles":"CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1","spectrum_id":"CCMSLIB00016222676","spectrum_index":10603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUFENTANIL","exact_mass":386.202,"inchikey":"GGCSSNBKKAUURC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.21,"smiles":"CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1","spectrum_id":"CCMSLIB00016222677","spectrum_index":10604},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"162042-44-6","exact_mass":507.237,"inchikey":"WDERJSQJYIJOPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.227,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1","spectrum_id":"CCMSLIB00016222678","spectrum_index":10605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"162042-44-6","exact_mass":507.237,"inchikey":"WDERJSQJYIJOPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.245,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1","spectrum_id":"CCMSLIB00016222679","spectrum_index":10606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5690000","exact_mass":532.123,"inchikey":"YDPROYMEVUKYHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.13,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016222680","spectrum_index":10607},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5690000","exact_mass":532.123,"inchikey":"YDPROYMEVUKYHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.112,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016222681","spectrum_index":10608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL468158","exact_mass":435.974,"inchikey":"UWMUACHBPAPWQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.981,"smiles":"Cn1c(Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)n[nH]c1=O","spectrum_id":"CCMSLIB00016222682","spectrum_index":10609},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"APD597","exact_mass":479.183,"inchikey":"WPDCHTSXOPUOII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.173,"smiles":"COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1","spectrum_id":"CCMSLIB00016222683","spectrum_index":10610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diflorasone diacetate","exact_mass":494.212,"inchikey":"BOBLHFUVNSFZPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.219,"smiles":"CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222684","spectrum_index":10611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,2,4-Triazolo[4,3-b]pyridazine-3,6(2H,5H)-dione, 8-(4-chlorophenyl)-2-ethyl-7-(2-methyl-5-pyrimidinyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-","exact_mass":555.14,"inchikey":"KYOICGKIVJTIGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.148,"smiles":"CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3c(C)nc(C(F)(F)F)cc3)n2c1=O","spectrum_id":"CCMSLIB00016222685","spectrum_index":10612},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ono-1301","exact_mass":428.176,"inchikey":"WBBLIRPKRKYMTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.165,"smiles":"O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1","spectrum_id":"CCMSLIB00016222686","spectrum_index":10613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ono-1301","exact_mass":428.176,"inchikey":"WBBLIRPKRKYMTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.184,"smiles":"O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1","spectrum_id":"CCMSLIB00016222687","spectrum_index":10614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161602","exact_mass":493.101,"inchikey":"HNUAJFARSABQJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.109,"smiles":"CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O","spectrum_id":"CCMSLIB00016222688","spectrum_index":10615},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161602","exact_mass":493.101,"inchikey":"HNUAJFARSABQJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.091,"smiles":"CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O","spectrum_id":"CCMSLIB00016222689","spectrum_index":10616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1644299","exact_mass":478.118,"inchikey":"ODUUUGYLEOEHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.125,"smiles":"CC(=NOCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)s1)c1cc(C)c(OCC(=O)O)cc1","spectrum_id":"CCMSLIB00016222690","spectrum_index":10617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nicardipine","exact_mass":479.206,"inchikey":"ZBBHBTPTTSWHBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.214,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016222691","spectrum_index":10618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTE-607 free base","exact_mass":523.164,"inchikey":"IPSSXIMJJXSJQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.172,"smiles":"CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O","spectrum_id":"CCMSLIB00016222692","spectrum_index":10619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ARBUTAMINE","exact_mass":317.162,"inchikey":"IIRWWTKISYTTBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.17,"smiles":"Oc1ccc(CCCCNCC(O)c2cc(O)c(O)cc2)cc1","spectrum_id":"CCMSLIB00016222693","spectrum_index":10620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEVOBUNOLOL","exact_mass":291.184,"inchikey":"IXHBTMCLRNMKHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.192,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O","spectrum_id":"CCMSLIB00016222694","spectrum_index":10621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etidocaine","exact_mass":276.221,"inchikey":"VTUSIVBDOCDNHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.228,"smiles":"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C","spectrum_id":"CCMSLIB00016222695","spectrum_index":10622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-1775","exact_mass":500.265,"inchikey":"BKWJAKQVGHWELA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.273,"smiles":"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1","spectrum_id":"CCMSLIB00016222696","spectrum_index":10623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM758","exact_mass":469.238,"inchikey":"MWLKUSHZNSYRKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.246,"smiles":"COc1c(OC)cc2CN(C(=O)C3CCCN(CCNC(=O)c4ccc(F)cc4)C3)CCc2c1","spectrum_id":"CCMSLIB00016222697","spectrum_index":10624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-4455242 free base","exact_mass":372.188,"inchikey":"OWVIKBRKPCTDEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.196,"smiles":"CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1","spectrum_id":"CCMSLIB00016222698","spectrum_index":10625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diphenylpyraline","exact_mass":281.178,"inchikey":"OWQUZNMMYNAXSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.186,"smiles":"CN1CCC(OC(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016222699","spectrum_index":10626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"908115-27-5","exact_mass":521.225,"inchikey":"AVDSOVJPJZVBTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.233,"smiles":"CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(OC(=O)CN)CC3)c(C(N)=O)cc1)nc2C(F)(F)F","spectrum_id":"CCMSLIB00016222700","spectrum_index":10627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163287","exact_mass":468.183,"inchikey":"ARTQOGLPSWNVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.19,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1","spectrum_id":"CCMSLIB00016222701","spectrum_index":10628},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163287","exact_mass":468.183,"inchikey":"ARTQOGLPSWNVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.172,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1","spectrum_id":"CCMSLIB00016222702","spectrum_index":10629},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethane sulfonate","exact_mass":379.076,"inchikey":"CQVKMVQRSNNAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.066,"smiles":"Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016222703","spectrum_index":10630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150008-26-7","exact_mass":389.139,"inchikey":"PEQPFISMWLZTJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.147,"smiles":"COc1c2c(cc(F)c1N1CCC(=NO)CC1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222704","spectrum_index":10631},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glipizide","exact_mass":445.179,"inchikey":"ZJJXGWJIGJFDTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.169,"smiles":"Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1","spectrum_id":"CCMSLIB00016222705","spectrum_index":10632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glipizide","exact_mass":445.179,"inchikey":"ZJJXGWJIGJFDTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.187,"smiles":"Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1","spectrum_id":"CCMSLIB00016222707","spectrum_index":10633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delmetacin","exact_mass":293.105,"inchikey":"AZCOEIZFVQEQCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.113,"smiles":"Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1","spectrum_id":"CCMSLIB00016222708","spectrum_index":10634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoticasone","exact_mass":496.173,"inchikey":"OJRPWVDDBGJONP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.181,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O","spectrum_id":"CCMSLIB00016222709","spectrum_index":10635},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoticasone","exact_mass":496.172,"inchikey":"OJRPWVDDBGJONP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.161,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O","spectrum_id":"CCMSLIB00016222710","spectrum_index":10636},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL297776","exact_mass":625.29,"inchikey":"WMFBGXXJQTWHFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":648.28,"smiles":"CC(=O)NC(C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O","spectrum_id":"CCMSLIB00016222711","spectrum_index":10637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL297776","exact_mass":625.29,"inchikey":"WMFBGXXJQTWHFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.298,"smiles":"CC(=O)NC(C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O","spectrum_id":"CCMSLIB00016222712","spectrum_index":10638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1121226","exact_mass":484.106,"inchikey":"RQMXYLRVIGJNAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.114,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016222713","spectrum_index":10639},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1121226","exact_mass":484.106,"inchikey":"RQMXYLRVIGJNAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.096,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016222714","spectrum_index":10640},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elafibranor","exact_mass":384.14,"inchikey":"AFLFKFHDSCQHOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.129,"smiles":"CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1","spectrum_id":"CCMSLIB00016222715","spectrum_index":10641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclandelate","exact_mass":276.17,"inchikey":"WZHCOOQXZCIUNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.178,"smiles":"CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1","spectrum_id":"CCMSLIB00016222716","spectrum_index":10642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-708474","exact_mass":404.22,"inchikey":"MYNLMIGJXBPKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.228,"smiles":"Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016222717","spectrum_index":10643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elafibranor","exact_mass":384.139,"inchikey":"AFLFKFHDSCQHOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.147,"smiles":"CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1","spectrum_id":"CCMSLIB00016222718","spectrum_index":10644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEVOBUNOLOL","exact_mass":291.184,"inchikey":"IXHBTMCLRNMKHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.192,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O","spectrum_id":"CCMSLIB00016222719","spectrum_index":10645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nicardipine","exact_mass":479.206,"inchikey":"ZBBHBTPTTSWHBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.214,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016222720","spectrum_index":10646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTE-607 free base","exact_mass":523.164,"inchikey":"IPSSXIMJJXSJQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.172,"smiles":"CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O","spectrum_id":"CCMSLIB00016222721","spectrum_index":10647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL297776","exact_mass":625.291,"inchikey":"WMFBGXXJQTWHFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.299,"smiles":"CC(=O)NC(C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O","spectrum_id":"CCMSLIB00016222722","spectrum_index":10648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etidocaine","exact_mass":276.221,"inchikey":"VTUSIVBDOCDNHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.228,"smiles":"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C","spectrum_id":"CCMSLIB00016222723","spectrum_index":10649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-1775","exact_mass":500.266,"inchikey":"BKWJAKQVGHWELA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.274,"smiles":"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1","spectrum_id":"CCMSLIB00016222724","spectrum_index":10650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM758","exact_mass":469.238,"inchikey":"MWLKUSHZNSYRKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.246,"smiles":"COc1c(OC)cc2CN(C(=O)C3CCCN(CCNC(=O)c4ccc(F)cc4)C3)CCc2c1","spectrum_id":"CCMSLIB00016222725","spectrum_index":10651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-4455242 free base","exact_mass":372.188,"inchikey":"OWVIKBRKPCTDEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.196,"smiles":"CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1","spectrum_id":"CCMSLIB00016222726","spectrum_index":10652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"908115-27-5","exact_mass":521.226,"inchikey":"AVDSOVJPJZVBTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.234,"smiles":"CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(OC(=O)CN)CC3)c(C(N)=O)cc1)nc2C(F)(F)F","spectrum_id":"CCMSLIB00016222727","spectrum_index":10653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethane sulfonate","exact_mass":379.076,"inchikey":"CQVKMVQRSNNAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.084,"smiles":"Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016222729","spectrum_index":10654},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethane sulfonate","exact_mass":379.076,"inchikey":"CQVKMVQRSNNAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.065,"smiles":"Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016222730","spectrum_index":10655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163287","exact_mass":468.184,"inchikey":"ARTQOGLPSWNVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.191,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1","spectrum_id":"CCMSLIB00016222731","spectrum_index":10656},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163287","exact_mass":468.184,"inchikey":"ARTQOGLPSWNVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.173,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1","spectrum_id":"CCMSLIB00016222732","spectrum_index":10657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150008-26-7","exact_mass":389.138,"inchikey":"PEQPFISMWLZTJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.146,"smiles":"COc1c2c(cc(F)c1N1CCC(=NO)CC1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222734","spectrum_index":10658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glipizide","exact_mass":445.178,"inchikey":"ZJJXGWJIGJFDTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.186,"smiles":"Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1","spectrum_id":"CCMSLIB00016222735","spectrum_index":10659},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glipizide","exact_mass":445.178,"inchikey":"ZJJXGWJIGJFDTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.168,"smiles":"Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1","spectrum_id":"CCMSLIB00016222736","spectrum_index":10660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delmetacin","exact_mass":293.105,"inchikey":"AZCOEIZFVQEQCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.113,"smiles":"Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1","spectrum_id":"CCMSLIB00016222738","spectrum_index":10661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoticasone","exact_mass":496.173,"inchikey":"OJRPWVDDBGJONP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.181,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O","spectrum_id":"CCMSLIB00016222739","spectrum_index":10662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1121226","exact_mass":484.107,"inchikey":"RQMXYLRVIGJNAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.115,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016222741","spectrum_index":10663},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elafibranor","exact_mass":384.14,"inchikey":"AFLFKFHDSCQHOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.13,"smiles":"CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1","spectrum_id":"CCMSLIB00016222742","spectrum_index":10664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-708474","exact_mass":404.222,"inchikey":"MYNLMIGJXBPKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.23,"smiles":"Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016222743","spectrum_index":10665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elafibranor","exact_mass":384.14,"inchikey":"AFLFKFHDSCQHOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.147,"smiles":"CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1","spectrum_id":"CCMSLIB00016222744","spectrum_index":10666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ARBUTAMINE","exact_mass":317.163,"inchikey":"IIRWWTKISYTTBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.171,"smiles":"Oc1ccc(CCCCNCC(O)c2cc(O)c(O)cc2)cc1","spectrum_id":"CCMSLIB00016222745","spectrum_index":10667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEVOBUNOLOL","exact_mass":291.184,"inchikey":"IXHBTMCLRNMKHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.192,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O","spectrum_id":"CCMSLIB00016222746","spectrum_index":10668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nicardipine","exact_mass":479.206,"inchikey":"ZBBHBTPTTSWHBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.214,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016222747","spectrum_index":10669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150008-26-7","exact_mass":389.139,"inchikey":"PEQPFISMWLZTJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.147,"smiles":"COc1c2c(cc(F)c1N1CCC(=NO)CC1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016222748","spectrum_index":10670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTE-607 free base","exact_mass":523.164,"inchikey":"IPSSXIMJJXSJQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.172,"smiles":"CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O","spectrum_id":"CCMSLIB00016222749","spectrum_index":10671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zoticasone","exact_mass":496.173,"inchikey":"OJRPWVDDBGJONP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.181,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O","spectrum_id":"CCMSLIB00016222750","spectrum_index":10672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL297776","exact_mass":625.288,"inchikey":"WMFBGXXJQTWHFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.296,"smiles":"CC(=O)NC(C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O","spectrum_id":"CCMSLIB00016222751","spectrum_index":10673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etidocaine","exact_mass":276.221,"inchikey":"VTUSIVBDOCDNHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.229,"smiles":"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C","spectrum_id":"CCMSLIB00016222752","spectrum_index":10674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-1775","exact_mass":500.266,"inchikey":"BKWJAKQVGHWELA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.274,"smiles":"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1","spectrum_id":"CCMSLIB00016222753","spectrum_index":10675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM758","exact_mass":469.238,"inchikey":"MWLKUSHZNSYRKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.246,"smiles":"COc1c(OC)cc2CN(C(=O)C3CCCN(CCNC(=O)c4ccc(F)cc4)C3)CCc2c1","spectrum_id":"CCMSLIB00016222754","spectrum_index":10676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-4455242 free base","exact_mass":372.188,"inchikey":"OWVIKBRKPCTDEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.196,"smiles":"CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1","spectrum_id":"CCMSLIB00016222755","spectrum_index":10677},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"908115-27-5","exact_mass":521.227,"inchikey":"AVDSOVJPJZVBTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.217,"smiles":"CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(OC(=O)CN)CC3)c(C(N)=O)cc1)nc2C(F)(F)F","spectrum_id":"CCMSLIB00016222756","spectrum_index":10678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"908115-27-5","exact_mass":521.226,"inchikey":"AVDSOVJPJZVBTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.234,"smiles":"CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(OC(=O)CN)CC3)c(C(N)=O)cc1)nc2C(F)(F)F","spectrum_id":"CCMSLIB00016222757","spectrum_index":10679},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163287","exact_mass":468.184,"inchikey":"ARTQOGLPSWNVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.174,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1","spectrum_id":"CCMSLIB00016222758","spectrum_index":10680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163287","exact_mass":468.184,"inchikey":"ARTQOGLPSWNVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.192,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1","spectrum_id":"CCMSLIB00016222759","spectrum_index":10681},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethane sulfonate","exact_mass":379.075,"inchikey":"CQVKMVQRSNNAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.065,"smiles":"Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016222760","spectrum_index":10682},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethane sulfonate","exact_mass":379.075,"inchikey":"CQVKMVQRSNNAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.039,"smiles":"Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016222761","spectrum_index":10683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethane sulfonate","exact_mass":379.075,"inchikey":"CQVKMVQRSNNAGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.083,"smiles":"Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016222762","spectrum_index":10684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"glipizide","exact_mass":445.178,"inchikey":"ZJJXGWJIGJFDTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.186,"smiles":"Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1","spectrum_id":"CCMSLIB00016222763","spectrum_index":10685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delmetacin","exact_mass":293.105,"inchikey":"AZCOEIZFVQEQCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.113,"smiles":"Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1","spectrum_id":"CCMSLIB00016222765","spectrum_index":10686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1121226","exact_mass":484.107,"inchikey":"RQMXYLRVIGJNAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.115,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016222766","spectrum_index":10687},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1121226","exact_mass":484.107,"inchikey":"RQMXYLRVIGJNAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.097,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016222767","spectrum_index":10688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elafibranor","exact_mass":384.139,"inchikey":"AFLFKFHDSCQHOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.147,"smiles":"CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1","spectrum_id":"CCMSLIB00016222768","spectrum_index":10689},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-708474","exact_mass":404.222,"inchikey":"MYNLMIGJXBPKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.211,"smiles":"Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016222770","spectrum_index":10690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-708474","exact_mass":404.222,"inchikey":"MYNLMIGJXBPKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.23,"smiles":"Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016222771","spectrum_index":10691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclandelate","exact_mass":276.171,"inchikey":"WZHCOOQXZCIUNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.178,"smiles":"CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1","spectrum_id":"CCMSLIB00016222772","spectrum_index":10692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neuromuscular Disorder-Targeting Compound 1","exact_mass":279.177,"inchikey":"ASXNINCAPWBRJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.185,"smiles":"CCCN1CC(CSC)CC2Cc3c(cn[nH]3)CC21","spectrum_id":"CCMSLIB00016222773","spectrum_index":10693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL168972","exact_mass":324.195,"inchikey":"RUTYAHFAKWVMNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.203,"smiles":"c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2","spectrum_id":"CCMSLIB00016222774","spectrum_index":10694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TDP-4815 free base","exact_mass":483.113,"inchikey":"FXPLUZROHGTSCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.121,"smiles":"Cc1cc(OCC2(CON=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016222775","spectrum_index":10695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL133010","exact_mass":333.984,"inchikey":"ZPWCRYNPUYNALX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.991,"smiles":"O=C1c2c(OCC1c1ccc(O)cc1)c(Br)c(O)cc2","spectrum_id":"CCMSLIB00016222776","spectrum_index":10696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GP-3269","exact_mass":420.16,"inchikey":"MULTXXBUCOCYME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.168,"smiles":"CC1OC(n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016222777","spectrum_index":10697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AA-193","exact_mass":315.03,"inchikey":"RVKIPRIYUGLRFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.038,"smiles":"O=C(O)C1Cc2c3onc(-c4ccccc4)c3cc(Cl)c2O1","spectrum_id":"CCMSLIB00016222778","spectrum_index":10698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenofibric acid","exact_mass":318.066,"inchikey":"MQOBSOSZFYZQOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.073,"smiles":"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222779","spectrum_index":10699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118384-10-4","exact_mass":388.088,"inchikey":"FQCUYGFIIAZMLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.096,"smiles":"O=C1NC(=O)C(Cc2cc3c(cc2)oc(Cc2cc4ccccc4cc2)n3)S1","spectrum_id":"CCMSLIB00016222780","spectrum_index":10700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ticalopride","exact_mass":313.12,"inchikey":"OMLDMGPCWMBPAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.128,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC","spectrum_id":"CCMSLIB00016222781","spectrum_index":10701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1227163-84-9","exact_mass":431.136,"inchikey":"MRXBCEQZNKUUIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.144,"smiles":"NC1=NC(c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2","spectrum_id":"CCMSLIB00016222782","spectrum_index":10702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Colforsin daropate","exact_mass":509.299,"inchikey":"RSOZZQTUMVBTMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.307,"smiles":"C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C","spectrum_id":"CCMSLIB00016222783","spectrum_index":10703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KDU731","exact_mass":396.134,"inchikey":"YTIYJNWWLQSAAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.141,"smiles":"CN(C(=O)c1cc2c(-c3ccc(C(N)=O)cc3)cnn2cc1)c1ncc(C#N)cc1","spectrum_id":"CCMSLIB00016222784","spectrum_index":10704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenalisib","exact_mass":415.145,"inchikey":"HDXDQPRPFRKGKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.152,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1","spectrum_id":"CCMSLIB00016222785","spectrum_index":10705},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACT-335827","exact_mass":518.279,"inchikey":"HXHOBPVRRPCTLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.269,"smiles":"COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222786","spectrum_index":10706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACT-335827","exact_mass":518.279,"inchikey":"HXHOBPVRRPCTLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.287,"smiles":"COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222787","spectrum_index":10707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8913338","exact_mass":450.206,"inchikey":"IZEWUSNTPBIRCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.214,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)OC)cc2","spectrum_id":"CCMSLIB00016222788","spectrum_index":10708},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apremilast","exact_mass":460.13,"inchikey":"IMOZEMNVLZVGJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.12,"smiles":"CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1","spectrum_id":"CCMSLIB00016222789","spectrum_index":10709},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOCETAMIC ACID","exact_mass":613.806,"inchikey":"GSVQIUGOUKJHRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":636.795,"smiles":"CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I","spectrum_id":"CCMSLIB00016222790","spectrum_index":10710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOCETAMIC ACID","exact_mass":613.806,"inchikey":"GSVQIUGOUKJHRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.814,"smiles":"CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I","spectrum_id":"CCMSLIB00016222791","spectrum_index":10711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"82239-77-8","exact_mass":390.158,"inchikey":"FILYHFFLMZBUSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.166,"smiles":"CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1","spectrum_id":"CCMSLIB00016222792","spectrum_index":10712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE4 inhibitor intermediate 1","exact_mass":375.205,"inchikey":"YTFBNFMILWHYAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.212,"smiles":"COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1","spectrum_id":"CCMSLIB00016222793","spectrum_index":10713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluvastatin","exact_mass":411.184,"inchikey":"FJLGEFLZQAZZCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.192,"smiles":"CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016222794","spectrum_index":10714},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VGZ6BSQ5DR","exact_mass":405.172,"inchikey":"BFQMQSIBOHOPCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.162,"smiles":"CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1","spectrum_id":"CCMSLIB00016222795","spectrum_index":10715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VGZ6BSQ5DR","exact_mass":405.172,"inchikey":"BFQMQSIBOHOPCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.18,"smiles":"CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1","spectrum_id":"CCMSLIB00016222796","spectrum_index":10716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Senicapoc","exact_mass":323.112,"inchikey":"SCTZUZTYRMOMKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.12,"smiles":"NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016222797","spectrum_index":10717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neuromuscular Disorder-Targeting Compound 1","exact_mass":279.177,"inchikey":"ASXNINCAPWBRJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.185,"smiles":"CCCN1CC(CSC)CC2Cc3c(cn[nH]3)CC21","spectrum_id":"CCMSLIB00016222798","spectrum_index":10718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ticalopride","exact_mass":313.12,"inchikey":"OMLDMGPCWMBPAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.128,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC","spectrum_id":"CCMSLIB00016222799","spectrum_index":10719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL168972","exact_mass":324.195,"inchikey":"RUTYAHFAKWVMNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.203,"smiles":"c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2","spectrum_id":"CCMSLIB00016222800","spectrum_index":10720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OXAGRELATE","exact_mass":276.111,"inchikey":"DUQOOLBWGUKRAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.119,"smiles":"CCOC(=O)c1c(C)c2c(cc1C)c(CO)n[nH]c2=O","spectrum_id":"CCMSLIB00016222801","spectrum_index":10721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL133010","exact_mass":333.984,"inchikey":"ZPWCRYNPUYNALX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.991,"smiles":"O=C1c2c(OCC1c1ccc(O)cc1)c(Br)c(O)cc2","spectrum_id":"CCMSLIB00016222802","spectrum_index":10722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TDP-4815 free base","exact_mass":483.114,"inchikey":"FXPLUZROHGTSCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.122,"smiles":"Cc1cc(OCC2(CON=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016222803","spectrum_index":10723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GP-3269","exact_mass":420.16,"inchikey":"MULTXXBUCOCYME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.168,"smiles":"CC1OC(n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016222804","spectrum_index":10724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenofibric acid","exact_mass":318.066,"inchikey":"MQOBSOSZFYZQOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.073,"smiles":"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222805","spectrum_index":10725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118384-10-4","exact_mass":388.088,"inchikey":"FQCUYGFIIAZMLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.096,"smiles":"O=C1NC(=O)C(Cc2cc3c(cc2)oc(Cc2cc4ccccc4cc2)n3)S1","spectrum_id":"CCMSLIB00016222806","spectrum_index":10726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Colforsin daropate","exact_mass":509.3,"inchikey":"RSOZZQTUMVBTMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.307,"smiles":"C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C","spectrum_id":"CCMSLIB00016222807","spectrum_index":10727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KDU731","exact_mass":396.133,"inchikey":"YTIYJNWWLQSAAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.141,"smiles":"CN(C(=O)c1cc2c(-c3ccc(C(N)=O)cc3)cnn2cc1)c1ncc(C#N)cc1","spectrum_id":"CCMSLIB00016222808","spectrum_index":10728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenalisib","exact_mass":415.145,"inchikey":"HDXDQPRPFRKGKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.153,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1","spectrum_id":"CCMSLIB00016222809","spectrum_index":10729},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACT-335827","exact_mass":518.278,"inchikey":"HXHOBPVRRPCTLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.268,"smiles":"COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222810","spectrum_index":10730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACT-335827","exact_mass":518.278,"inchikey":"HXHOBPVRRPCTLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.286,"smiles":"COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222811","spectrum_index":10731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8913338","exact_mass":450.206,"inchikey":"IZEWUSNTPBIRCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.214,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)OC)cc2","spectrum_id":"CCMSLIB00016222812","spectrum_index":10732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOCETAMIC ACID","exact_mass":613.805,"inchikey":"GSVQIUGOUKJHRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.813,"smiles":"CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I","spectrum_id":"CCMSLIB00016222815","spectrum_index":10733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"82239-77-8","exact_mass":390.158,"inchikey":"FILYHFFLMZBUSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.166,"smiles":"CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1","spectrum_id":"CCMSLIB00016222817","spectrum_index":10734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE4 inhibitor intermediate 1","exact_mass":375.205,"inchikey":"YTFBNFMILWHYAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.213,"smiles":"COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1","spectrum_id":"CCMSLIB00016222818","spectrum_index":10735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VGZ6BSQ5DR","exact_mass":405.172,"inchikey":"BFQMQSIBOHOPCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.18,"smiles":"CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1","spectrum_id":"CCMSLIB00016222821","spectrum_index":10736},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VGZ6BSQ5DR","exact_mass":405.172,"inchikey":"BFQMQSIBOHOPCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.162,"smiles":"CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1","spectrum_id":"CCMSLIB00016222822","spectrum_index":10737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ticalopride","exact_mass":313.12,"inchikey":"OMLDMGPCWMBPAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.128,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC","spectrum_id":"CCMSLIB00016222823","spectrum_index":10738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL168972","exact_mass":324.196,"inchikey":"RUTYAHFAKWVMNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.204,"smiles":"c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2","spectrum_id":"CCMSLIB00016222824","spectrum_index":10739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL133010","exact_mass":333.984,"inchikey":"ZPWCRYNPUYNALX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.992,"smiles":"O=C1c2c(OCC1c1ccc(O)cc1)c(Br)c(O)cc2","spectrum_id":"CCMSLIB00016222825","spectrum_index":10740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TDP-4815 free base","exact_mass":483.114,"inchikey":"FXPLUZROHGTSCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.122,"smiles":"Cc1cc(OCC2(CON=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1","spectrum_id":"CCMSLIB00016222826","spectrum_index":10741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GP-3269","exact_mass":420.16,"inchikey":"MULTXXBUCOCYME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.168,"smiles":"CC1OC(n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016222827","spectrum_index":10742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenofibric acid","exact_mass":318.065,"inchikey":"MQOBSOSZFYZQOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.073,"smiles":"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222828","spectrum_index":10743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118384-10-4","exact_mass":388.088,"inchikey":"FQCUYGFIIAZMLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.096,"smiles":"O=C1NC(=O)C(Cc2cc3c(cc2)oc(Cc2cc4ccccc4cc2)n3)S1","spectrum_id":"CCMSLIB00016222829","spectrum_index":10744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Colforsin daropate","exact_mass":509.3,"inchikey":"RSOZZQTUMVBTMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.308,"smiles":"C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C","spectrum_id":"CCMSLIB00016222830","spectrum_index":10745},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Colforsin daropate","exact_mass":509.3,"inchikey":"RSOZZQTUMVBTMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.29,"smiles":"C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C","spectrum_id":"CCMSLIB00016222831","spectrum_index":10746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KDU731","exact_mass":396.133,"inchikey":"YTIYJNWWLQSAAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.141,"smiles":"CN(C(=O)c1cc2c(-c3ccc(C(N)=O)cc3)cnn2cc1)c1ncc(C#N)cc1","spectrum_id":"CCMSLIB00016222832","spectrum_index":10747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenalisib","exact_mass":415.144,"inchikey":"HDXDQPRPFRKGKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.152,"smiles":"CCC(Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1","spectrum_id":"CCMSLIB00016222833","spectrum_index":10748},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACT-335827","exact_mass":518.279,"inchikey":"HXHOBPVRRPCTLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.269,"smiles":"COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222834","spectrum_index":10749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACT-335827","exact_mass":518.279,"inchikey":"HXHOBPVRRPCTLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.287,"smiles":"COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016222835","spectrum_index":10750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8913338","exact_mass":450.206,"inchikey":"IZEWUSNTPBIRCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.214,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)OC)cc2","spectrum_id":"CCMSLIB00016222836","spectrum_index":10751},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apremilast","exact_mass":460.131,"inchikey":"IMOZEMNVLZVGJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.12,"smiles":"CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1","spectrum_id":"CCMSLIB00016222837","spectrum_index":10752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOCETAMIC ACID","exact_mass":613.805,"inchikey":"GSVQIUGOUKJHRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.813,"smiles":"CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I","spectrum_id":"CCMSLIB00016222838","spectrum_index":10753},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOCETAMIC ACID","exact_mass":613.805,"inchikey":"GSVQIUGOUKJHRC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":636.795,"smiles":"CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I","spectrum_id":"CCMSLIB00016222839","spectrum_index":10754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"82239-77-8","exact_mass":390.158,"inchikey":"FILYHFFLMZBUSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.166,"smiles":"CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1","spectrum_id":"CCMSLIB00016222840","spectrum_index":10755},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"82239-77-8","exact_mass":390.158,"inchikey":"FILYHFFLMZBUSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.148,"smiles":"CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1","spectrum_id":"CCMSLIB00016222841","spectrum_index":10756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluvastatin","exact_mass":411.184,"inchikey":"FJLGEFLZQAZZCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.192,"smiles":"CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016222842","spectrum_index":10757},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VGZ6BSQ5DR","exact_mass":405.172,"inchikey":"BFQMQSIBOHOPCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.162,"smiles":"CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1","spectrum_id":"CCMSLIB00016222843","spectrum_index":10758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VGZ6BSQ5DR","exact_mass":405.172,"inchikey":"BFQMQSIBOHOPCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.18,"smiles":"CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1","spectrum_id":"CCMSLIB00016222844","spectrum_index":10759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Senicapoc","exact_mass":323.112,"inchikey":"SCTZUZTYRMOMKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.12,"smiles":"NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016222845","spectrum_index":10760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACTISOMIDE","exact_mass":369.278,"inchikey":"QAHRRCMLXFLZTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.286,"smiles":"CC1=NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12","spectrum_id":"CCMSLIB00016222846","spectrum_index":10761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ici 204448","exact_mass":464.127,"inchikey":"JKYJSFISYHSNOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.135,"smiles":"CN(C(=O)Cc1cc(Cl)c(Cl)cc1)C(CN1CCCC1)c1cc(OCC(=O)O)ccc1","spectrum_id":"CCMSLIB00016222847","spectrum_index":10762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"515141-51-2","exact_mass":481.123,"inchikey":"MWULMTACIBZPGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.131,"smiles":"COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1","spectrum_id":"CCMSLIB00016222848","spectrum_index":10763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7081603","exact_mass":554.216,"inchikey":"YITRWOBFOQPHCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.224,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1","spectrum_id":"CCMSLIB00016222849","spectrum_index":10764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL285278","exact_mass":420.966,"inchikey":"GLLLSFSHYFLEMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.974,"smiles":"O=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(cccc2C(F)(F)F)c1=O","spectrum_id":"CCMSLIB00016222850","spectrum_index":10765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gastrosedol","exact_mass":314.142,"inchikey":"VMXUWOKSQNHOCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.15,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1","spectrum_id":"CCMSLIB00016222851","spectrum_index":10766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antibacterial compound 2","exact_mass":479.218,"inchikey":"QCJUVAWBUTUUML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.226,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016222852","spectrum_index":10767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UR-12460","exact_mass":439.237,"inchikey":"RJKFZZBPTCGMAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.245,"smiles":"Cc1c(C(C#N)N2CCN(C(=O)CNC(c3ccccc3)c3ccccc3)CC2)cccn1","spectrum_id":"CCMSLIB00016222854","spectrum_index":10768},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"labetalol","exact_mass":328.181,"inchikey":"SGUAFYQXFOLMHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.17,"smiles":"CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1","spectrum_id":"CCMSLIB00016222855","spectrum_index":10769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"labetalol","exact_mass":328.18,"inchikey":"SGUAFYQXFOLMHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.187,"smiles":"CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1","spectrum_id":"CCMSLIB00016222856","spectrum_index":10770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clazolam","exact_mass":312.103,"inchikey":"YAQKGZXXQNKEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.111,"smiles":"CN1C(=O)CN2CCc3ccccc3C2c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016222857","spectrum_index":10771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trandolaprilat","exact_mass":402.216,"inchikey":"AHYHTSYNOHNUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.224,"smiles":"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016222858","spectrum_index":10772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Leniolisib","exact_mass":450.2,"inchikey":"MWKYMZXCGYXLPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.208,"smiles":"CCC(=O)N1CCC(Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1","spectrum_id":"CCMSLIB00016222860","spectrum_index":10773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0941 free base","exact_mass":460.141,"inchikey":"KJSGTWFWVTYPFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.149,"smiles":"CCS(=O)(=O)c1ncc(Oc2cc(OC(C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1","spectrum_id":"CCMSLIB00016222862","spectrum_index":10774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182073-77-4","exact_mass":423.198,"inchikey":"ZYLBZJKJNAYAFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.206,"smiles":"COC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C","spectrum_id":"CCMSLIB00016222863","spectrum_index":10775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rociletinib","exact_mass":555.222,"inchikey":"HUFOZJXAKZVRNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.229,"smiles":"C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1","spectrum_id":"CCMSLIB00016222864","spectrum_index":10776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lurasidone","exact_mass":492.257,"inchikey":"PQXKDMSYBGKCJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.265,"smiles":"O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016222865","spectrum_index":10777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonabersat","exact_mass":391.099,"inchikey":"XLIIRNOPGJTBJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.107,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016222866","spectrum_index":10778},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonabersat","exact_mass":391.099,"inchikey":"XLIIRNOPGJTBJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.088,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016222867","spectrum_index":10779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trestolone","exact_mass":288.209,"inchikey":"YSGQGNQWBLYHPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"CC1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C12","spectrum_id":"CCMSLIB00016222868","spectrum_index":10780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LOFEPRAMINE","exact_mass":418.182,"inchikey":"SAPNXPWPAUFAJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.189,"smiles":"CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016222869","spectrum_index":10781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abafungin","exact_mass":378.152,"inchikey":"TYBHXIFFPVFXQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.16,"smiles":"Cc1cc(C)c(Oc2ccccc2-c2csc(NC3=NCCCN3)n2)cc1","spectrum_id":"CCMSLIB00016222870","spectrum_index":10782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BETAMETHASONE BENZOATE","exact_mass":496.227,"inchikey":"SOQJPQZCPBDOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.234,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO","spectrum_id":"CCMSLIB00016222871","spectrum_index":10783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tarazepide","exact_mass":448.19,"inchikey":"CZPILLBHPRAPCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.198,"smiles":"CN1C(=O)C(NC(=O)c2cc3c4c(ccc3)CCCn24)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222872","spectrum_index":10784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACTISOMIDE","exact_mass":369.278,"inchikey":"QAHRRCMLXFLZTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.286,"smiles":"CC1=NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12","spectrum_id":"CCMSLIB00016222873","spectrum_index":10785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UR-12460","exact_mass":439.237,"inchikey":"RJKFZZBPTCGMAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.244,"smiles":"Cc1c(C(C#N)N2CCN(C(=O)CNC(c3ccccc3)c3ccccc3)CC2)cccn1","spectrum_id":"CCMSLIB00016222874","spectrum_index":10786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Leniolisib","exact_mass":450.199,"inchikey":"MWKYMZXCGYXLPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.207,"smiles":"CCC(=O)N1CCC(Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1","spectrum_id":"CCMSLIB00016222875","spectrum_index":10787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ici 204448","exact_mass":464.127,"inchikey":"JKYJSFISYHSNOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.135,"smiles":"CN(C(=O)Cc1cc(Cl)c(Cl)cc1)C(CN1CCCC1)c1cc(OCC(=O)O)ccc1","spectrum_id":"CCMSLIB00016222876","spectrum_index":10788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"515141-51-2","exact_mass":481.123,"inchikey":"MWULMTACIBZPGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.13,"smiles":"COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1","spectrum_id":"CCMSLIB00016222877","spectrum_index":10789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lurasidone","exact_mass":492.257,"inchikey":"PQXKDMSYBGKCJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.264,"smiles":"O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016222878","spectrum_index":10790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BETAMETHASONE BENZOATE","exact_mass":496.226,"inchikey":"SOQJPQZCPBDOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.234,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO","spectrum_id":"CCMSLIB00016222879","spectrum_index":10791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7081603","exact_mass":554.217,"inchikey":"YITRWOBFOQPHCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.225,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1","spectrum_id":"CCMSLIB00016222880","spectrum_index":10792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL285278","exact_mass":420.967,"inchikey":"GLLLSFSHYFLEMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.974,"smiles":"O=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(cccc2C(F)(F)F)c1=O","spectrum_id":"CCMSLIB00016222881","spectrum_index":10793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gastrosedol","exact_mass":314.141,"inchikey":"VMXUWOKSQNHOCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.149,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1","spectrum_id":"CCMSLIB00016222882","spectrum_index":10794},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antibacterial compound 2","exact_mass":479.219,"inchikey":"QCJUVAWBUTUUML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.209,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016222883","spectrum_index":10795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antibacterial compound 2","exact_mass":479.219,"inchikey":"QCJUVAWBUTUUML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.227,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016222884","spectrum_index":10796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"labetalol","exact_mass":328.179,"inchikey":"SGUAFYQXFOLMHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.187,"smiles":"CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1","spectrum_id":"CCMSLIB00016222885","spectrum_index":10797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trandolaprilat","exact_mass":402.215,"inchikey":"AHYHTSYNOHNUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.223,"smiles":"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016222886","spectrum_index":10798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clazolam","exact_mass":312.103,"inchikey":"YAQKGZXXQNKEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.111,"smiles":"CN1C(=O)CN2CCc3ccccc3C2c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016222887","spectrum_index":10799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0941 free base","exact_mass":460.141,"inchikey":"KJSGTWFWVTYPFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.149,"smiles":"CCS(=O)(=O)c1ncc(Oc2cc(OC(C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1","spectrum_id":"CCMSLIB00016222889","spectrum_index":10800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rociletinib","exact_mass":555.223,"inchikey":"HUFOZJXAKZVRNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.231,"smiles":"C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1","spectrum_id":"CCMSLIB00016222890","spectrum_index":10801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trestolone","exact_mass":288.209,"inchikey":"YSGQGNQWBLYHPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"CC1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C12","spectrum_id":"CCMSLIB00016222891","spectrum_index":10802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonabersat","exact_mass":391.099,"inchikey":"XLIIRNOPGJTBJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.106,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016222892","spectrum_index":10803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LOFEPRAMINE","exact_mass":418.181,"inchikey":"SAPNXPWPAUFAJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.188,"smiles":"CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016222893","spectrum_index":10804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abafungin","exact_mass":378.151,"inchikey":"TYBHXIFFPVFXQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.159,"smiles":"Cc1cc(C)c(Oc2ccccc2-c2csc(NC3=NCCCN3)n2)cc1","spectrum_id":"CCMSLIB00016222894","spectrum_index":10805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tarazepide","exact_mass":448.19,"inchikey":"CZPILLBHPRAPCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.198,"smiles":"CN1C(=O)C(NC(=O)c2cc3c4c(ccc3)CCCn24)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222895","spectrum_index":10806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACTISOMIDE","exact_mass":369.278,"inchikey":"QAHRRCMLXFLZTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.286,"smiles":"CC1=NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12","spectrum_id":"CCMSLIB00016222896","spectrum_index":10807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ici 204448","exact_mass":464.128,"inchikey":"JKYJSFISYHSNOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.135,"smiles":"CN(C(=O)Cc1cc(Cl)c(Cl)cc1)C(CN1CCCC1)c1cc(OCC(=O)O)ccc1","spectrum_id":"CCMSLIB00016222897","spectrum_index":10808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"515141-51-2","exact_mass":481.123,"inchikey":"MWULMTACIBZPGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.131,"smiles":"COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1","spectrum_id":"CCMSLIB00016222898","spectrum_index":10809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BETAMETHASONE BENZOATE","exact_mass":496.226,"inchikey":"SOQJPQZCPBDOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.234,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO","spectrum_id":"CCMSLIB00016222899","spectrum_index":10810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7081603","exact_mass":554.216,"inchikey":"YITRWOBFOQPHCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.223,"smiles":"CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1","spectrum_id":"CCMSLIB00016222900","spectrum_index":10811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL285278","exact_mass":420.967,"inchikey":"GLLLSFSHYFLEMU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.975,"smiles":"O=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(cccc2C(F)(F)F)c1=O","spectrum_id":"CCMSLIB00016222901","spectrum_index":10812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gastrosedol","exact_mass":314.142,"inchikey":"VMXUWOKSQNHOCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.15,"smiles":"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1","spectrum_id":"CCMSLIB00016222902","spectrum_index":10813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antibacterial compound 2","exact_mass":479.218,"inchikey":"QCJUVAWBUTUUML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.226,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016222903","spectrum_index":10814},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antibacterial compound 2","exact_mass":479.218,"inchikey":"QCJUVAWBUTUUML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.207,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016222904","spectrum_index":10815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UR-12460","exact_mass":439.238,"inchikey":"RJKFZZBPTCGMAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.246,"smiles":"Cc1c(C(C#N)N2CCN(C(=O)CNC(c3ccccc3)c3ccccc3)CC2)cccn1","spectrum_id":"CCMSLIB00016222905","spectrum_index":10816},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UR-12460","exact_mass":439.238,"inchikey":"RJKFZZBPTCGMAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.227,"smiles":"Cc1c(C(C#N)N2CCN(C(=O)CNC(c3ccccc3)c3ccccc3)CC2)cccn1","spectrum_id":"CCMSLIB00016222906","spectrum_index":10817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"labetalol","exact_mass":328.179,"inchikey":"SGUAFYQXFOLMHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.187,"smiles":"CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1","spectrum_id":"CCMSLIB00016222907","spectrum_index":10818},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trandolaprilat","exact_mass":402.215,"inchikey":"AHYHTSYNOHNUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.205,"smiles":"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016222908","spectrum_index":10819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trandolaprilat","exact_mass":402.215,"inchikey":"AHYHTSYNOHNUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.223,"smiles":"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016222909","spectrum_index":10820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clazolam","exact_mass":312.103,"inchikey":"YAQKGZXXQNKEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.111,"smiles":"CN1C(=O)CN2CCc3ccccc3C2c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016222910","spectrum_index":10821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Leniolisib","exact_mass":450.199,"inchikey":"MWKYMZXCGYXLPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.207,"smiles":"CCC(=O)N1CCC(Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1","spectrum_id":"CCMSLIB00016222911","spectrum_index":10822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182073-77-4","exact_mass":423.197,"inchikey":"ZYLBZJKJNAYAFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.205,"smiles":"COC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C","spectrum_id":"CCMSLIB00016222912","spectrum_index":10823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0941 free base","exact_mass":460.142,"inchikey":"KJSGTWFWVTYPFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.15,"smiles":"CCS(=O)(=O)c1ncc(Oc2cc(OC(C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1","spectrum_id":"CCMSLIB00016222913","spectrum_index":10824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rociletinib","exact_mass":555.221,"inchikey":"HUFOZJXAKZVRNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.229,"smiles":"C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1","spectrum_id":"CCMSLIB00016222915","spectrum_index":10825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lurasidone","exact_mass":492.256,"inchikey":"PQXKDMSYBGKCJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.264,"smiles":"O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1","spectrum_id":"CCMSLIB00016222916","spectrum_index":10826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trestolone","exact_mass":288.209,"inchikey":"YSGQGNQWBLYHPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"CC1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C12","spectrum_id":"CCMSLIB00016222917","spectrum_index":10827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonabersat","exact_mass":391.099,"inchikey":"XLIIRNOPGJTBJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.106,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016222918","spectrum_index":10828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abafungin","exact_mass":378.152,"inchikey":"TYBHXIFFPVFXQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.16,"smiles":"Cc1cc(C)c(Oc2ccccc2-c2csc(NC3=NCCCN3)n2)cc1","spectrum_id":"CCMSLIB00016222919","spectrum_index":10829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tarazepide","exact_mass":448.19,"inchikey":"CZPILLBHPRAPCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.198,"smiles":"CN1C(=O)C(NC(=O)c2cc3c4c(ccc3)CCCn24)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016222920","spectrum_index":10830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENMD-2076","exact_mass":375.218,"inchikey":"BLQYVHBZHAISJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.225,"smiles":"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1","spectrum_id":"CCMSLIB00016222922","spectrum_index":10831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiodazosin","exact_mass":431.137,"inchikey":"MULPYFRDYRZMDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.145,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc2c1","spectrum_id":"CCMSLIB00016222923","spectrum_index":10832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THIOPROPAZATE","exact_mass":445.159,"inchikey":"AIUHRQHVWSUTGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.167,"smiles":"CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222924","spectrum_index":10833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicyclomine","exact_mass":309.267,"inchikey":"CURUTKGFNZGFSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.275,"smiles":"CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1","spectrum_id":"CCMSLIB00016222925","spectrum_index":10834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta3-AR agonist 2","exact_mass":562.245,"inchikey":"UCLMKQWLGHPTKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.253,"smiles":"CC(C)CC(NC(=O)c1ccc(N2CCC(NCC(O)c3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222926","spectrum_index":10835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7885701","exact_mass":396.205,"inchikey":"KZSLICBPVRGZJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.213,"smiles":"COc1cccc(C2(O)CCN(CC(O)COc3c4cc[nH]c4ccc3)CC2)c1","spectrum_id":"CCMSLIB00016222928","spectrum_index":10836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M-83","exact_mass":426.154,"inchikey":"HNTGDFCASLOZEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.162,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016222929","spectrum_index":10837},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M-83","exact_mass":426.154,"inchikey":"HNTGDFCASLOZEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.144,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016222930","spectrum_index":10838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zalospirone","exact_mass":419.232,"inchikey":"AERLHOTUXIJQFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.24,"smiles":"O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016222932","spectrum_index":10839},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL418416","exact_mass":459.252,"inchikey":"XBBWPKPECQYWAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.242,"smiles":"CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1","spectrum_id":"CCMSLIB00016222933","spectrum_index":10840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL418416","exact_mass":459.252,"inchikey":"XBBWPKPECQYWAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.26,"smiles":"CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1","spectrum_id":"CCMSLIB00016222934","spectrum_index":10841},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"penicillin v","exact_mass":350.094,"inchikey":"BPLBGHOLXOTWMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.083,"smiles":"CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016222935","spectrum_index":10842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"penicillin v","exact_mass":350.094,"inchikey":"BPLBGHOLXOTWMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.102,"smiles":"CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016222936","spectrum_index":10843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmesartan medoxomil","exact_mass":558.223,"inchikey":"UQGKUQLKSCSZGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.231,"smiles":"CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222937","spectrum_index":10844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teflutixol","exact_mass":454.17,"inchikey":"BJWAPFORUPUXRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.178,"smiles":"OCCN1CCN(CCCC2c3c(cc(F)cc3)Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016222938","spectrum_index":10845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-1611","exact_mass":456.147,"inchikey":"CDBNTQYPMBJKQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.155,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1","spectrum_id":"CCMSLIB00016222939","spectrum_index":10846},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-1611","exact_mass":456.146,"inchikey":"CDBNTQYPMBJKQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.136,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1","spectrum_id":"CCMSLIB00016222940","spectrum_index":10847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"virginiamycin m1","exact_mass":525.247,"inchikey":"DAIKHDNSXMZDCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.255,"smiles":"CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1","spectrum_id":"CCMSLIB00016222941","spectrum_index":10848},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"virginiamycin m1","exact_mass":525.247,"inchikey":"DAIKHDNSXMZDCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.237,"smiles":"CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1","spectrum_id":"CCMSLIB00016222942","spectrum_index":10849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENTOPRIL","exact_mass":333.158,"inchikey":"NVXFXLSOGLFXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.165,"smiles":"CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016222943","spectrum_index":10850},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENTOPRIL","exact_mass":333.158,"inchikey":"NVXFXLSOGLFXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.147,"smiles":"CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016222944","spectrum_index":10851},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EFN4DL8ACC","exact_mass":560.22,"inchikey":"XGWXSBOXSZHECF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.21,"smiles":"CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1","spectrum_id":"CCMSLIB00016222946","spectrum_index":10852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EFN4DL8ACC","exact_mass":560.22,"inchikey":"XGWXSBOXSZHECF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.228,"smiles":"CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1","spectrum_id":"CCMSLIB00016222947","spectrum_index":10853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Laropiprant","exact_mass":435.071,"inchikey":"NXFFJDQHYLNEJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.078,"smiles":"CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016222948","spectrum_index":10854},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Laropiprant","exact_mass":435.071,"inchikey":"NXFFJDQHYLNEJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.06,"smiles":"CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016222949","spectrum_index":10855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"99957-90-1","exact_mass":378.169,"inchikey":"RCEOCOMZMSAAFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.177,"smiles":"CCSSCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12","spectrum_id":"CCMSLIB00016222950","spectrum_index":10856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone butyrate propionate","exact_mass":518.268,"inchikey":"VXOWJCTXWVWLLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.276,"smiles":"CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222951","spectrum_index":10857},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone butyrate propionate","exact_mass":518.268,"inchikey":"VXOWJCTXWVWLLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.258,"smiles":"CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222952","spectrum_index":10858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENMD-2076","exact_mass":375.217,"inchikey":"BLQYVHBZHAISJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.225,"smiles":"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1","spectrum_id":"CCMSLIB00016222953","spectrum_index":10859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiodazosin","exact_mass":431.138,"inchikey":"MULPYFRDYRZMDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.146,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc2c1","spectrum_id":"CCMSLIB00016222954","spectrum_index":10860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zalospirone","exact_mass":419.233,"inchikey":"AERLHOTUXIJQFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.241,"smiles":"O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016222955","spectrum_index":10861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL418416","exact_mass":459.253,"inchikey":"XBBWPKPECQYWAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.26,"smiles":"CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1","spectrum_id":"CCMSLIB00016222956","spectrum_index":10862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THIOPROPAZATE","exact_mass":445.159,"inchikey":"AIUHRQHVWSUTGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.167,"smiles":"CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222957","spectrum_index":10863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicyclomine","exact_mass":309.267,"inchikey":"CURUTKGFNZGFSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.275,"smiles":"CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1","spectrum_id":"CCMSLIB00016222958","spectrum_index":10864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Laropiprant","exact_mass":435.07,"inchikey":"NXFFJDQHYLNEJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.078,"smiles":"CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016222959","spectrum_index":10865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"99957-90-1","exact_mass":378.169,"inchikey":"RCEOCOMZMSAAFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.176,"smiles":"CCSSCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12","spectrum_id":"CCMSLIB00016222960","spectrum_index":10866},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta3-AR agonist 2","exact_mass":562.246,"inchikey":"UCLMKQWLGHPTKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.236,"smiles":"CC(C)CC(NC(=O)c1ccc(N2CCC(NCC(O)c3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222961","spectrum_index":10867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta3-AR agonist 2","exact_mass":562.246,"inchikey":"UCLMKQWLGHPTKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.254,"smiles":"CC(C)CC(NC(=O)c1ccc(N2CCC(NCC(O)c3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222962","spectrum_index":10868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7885701","exact_mass":396.205,"inchikey":"KZSLICBPVRGZJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.213,"smiles":"COc1cccc(C2(O)CCN(CC(O)COc3c4cc[nH]c4ccc3)CC2)c1","spectrum_id":"CCMSLIB00016222963","spectrum_index":10869},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M-83","exact_mass":426.154,"inchikey":"HNTGDFCASLOZEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.144,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016222964","spectrum_index":10870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M-83","exact_mass":426.154,"inchikey":"HNTGDFCASLOZEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.162,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016222965","spectrum_index":10871},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmesartan medoxomil","exact_mass":558.223,"inchikey":"UQGKUQLKSCSZGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.212,"smiles":"CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222966","spectrum_index":10872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmesartan medoxomil","exact_mass":558.223,"inchikey":"UQGKUQLKSCSZGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.231,"smiles":"CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222967","spectrum_index":10873},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-1611","exact_mass":456.147,"inchikey":"CDBNTQYPMBJKQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.136,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1","spectrum_id":"CCMSLIB00016222968","spectrum_index":10874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-1611","exact_mass":456.147,"inchikey":"CDBNTQYPMBJKQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.154,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1","spectrum_id":"CCMSLIB00016222969","spectrum_index":10875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teflutixol","exact_mass":454.171,"inchikey":"BJWAPFORUPUXRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.178,"smiles":"OCCN1CCN(CCCC2c3c(cc(F)cc3)Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016222970","spectrum_index":10876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"virginiamycin m1","exact_mass":525.248,"inchikey":"DAIKHDNSXMZDCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.255,"smiles":"CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1","spectrum_id":"CCMSLIB00016222971","spectrum_index":10877},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"virginiamycin m1","exact_mass":525.247,"inchikey":"DAIKHDNSXMZDCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.237,"smiles":"CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1","spectrum_id":"CCMSLIB00016222972","spectrum_index":10878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENTOPRIL","exact_mass":333.157,"inchikey":"NVXFXLSOGLFXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.165,"smiles":"CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016222973","spectrum_index":10879},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENTOPRIL","exact_mass":333.157,"inchikey":"NVXFXLSOGLFXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.147,"smiles":"CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016222974","spectrum_index":10880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EFN4DL8ACC","exact_mass":560.219,"inchikey":"XGWXSBOXSZHECF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.227,"smiles":"CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1","spectrum_id":"CCMSLIB00016222975","spectrum_index":10881},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone butyrate propionate","exact_mass":518.268,"inchikey":"VXOWJCTXWVWLLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.258,"smiles":"CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222976","spectrum_index":10882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone butyrate propionate","exact_mass":518.268,"inchikey":"VXOWJCTXWVWLLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.276,"smiles":"CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016222977","spectrum_index":10883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tafluprost","exact_mass":452.24,"inchikey":"WSNODXPBBALQOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.247,"smiles":"CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(F)(F)COc1ccccc1","spectrum_id":"CCMSLIB00016222978","spectrum_index":10884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zalospirone","exact_mass":419.233,"inchikey":"AERLHOTUXIJQFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.241,"smiles":"O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016222979","spectrum_index":10885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicyclomine","exact_mass":309.267,"inchikey":"CURUTKGFNZGFSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.275,"smiles":"CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1","spectrum_id":"CCMSLIB00016222980","spectrum_index":10886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"99957-90-1","exact_mass":378.169,"inchikey":"RCEOCOMZMSAAFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.177,"smiles":"CCSSCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12","spectrum_id":"CCMSLIB00016222981","spectrum_index":10887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiodazosin","exact_mass":431.138,"inchikey":"MULPYFRDYRZMDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.146,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc2c1","spectrum_id":"CCMSLIB00016222983","spectrum_index":10888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta3-AR agonist 2","exact_mass":562.247,"inchikey":"UCLMKQWLGHPTKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.254,"smiles":"CC(C)CC(NC(=O)c1ccc(N2CCC(NCC(O)c3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016222985","spectrum_index":10889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7885701","exact_mass":396.206,"inchikey":"KZSLICBPVRGZJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.213,"smiles":"COc1cccc(C2(O)CCN(CC(O)COc3c4cc[nH]c4ccc3)CC2)c1","spectrum_id":"CCMSLIB00016222986","spectrum_index":10890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M-83","exact_mass":426.154,"inchikey":"HNTGDFCASLOZEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.162,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016222988","spectrum_index":10891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picloxydine","exact_mass":474.156,"inchikey":"YNCLPFSAZFGQCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.164,"smiles":"NC(=Nc1ccc(Cl)cc1)N=C(N)N1CCN(C(N)=NC(N)=Nc2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016222989","spectrum_index":10892},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL418416","exact_mass":459.252,"inchikey":"XBBWPKPECQYWAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.242,"smiles":"CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1","spectrum_id":"CCMSLIB00016222990","spectrum_index":10893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL418416","exact_mass":459.252,"inchikey":"XBBWPKPECQYWAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.26,"smiles":"CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1","spectrum_id":"CCMSLIB00016222991","spectrum_index":10894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmesartan medoxomil","exact_mass":558.223,"inchikey":"UQGKUQLKSCSZGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.231,"smiles":"CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222992","spectrum_index":10895},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmesartan medoxomil","exact_mass":558.221,"inchikey":"UQGKUQLKSCSZGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.211,"smiles":"CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016222993","spectrum_index":10896},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-1611","exact_mass":456.146,"inchikey":"CDBNTQYPMBJKQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.136,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1","spectrum_id":"CCMSLIB00016222994","spectrum_index":10897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-1611","exact_mass":456.147,"inchikey":"CDBNTQYPMBJKQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.155,"smiles":"COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1","spectrum_id":"CCMSLIB00016222995","spectrum_index":10898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teflutixol","exact_mass":454.17,"inchikey":"BJWAPFORUPUXRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.178,"smiles":"OCCN1CCN(CCCC2c3c(cc(F)cc3)Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016222996","spectrum_index":10899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THIOPROPAZATE","exact_mass":445.16,"inchikey":"AIUHRQHVWSUTGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.168,"smiles":"CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016222997","spectrum_index":10900},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"virginiamycin m1","exact_mass":525.247,"inchikey":"DAIKHDNSXMZDCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.211,"smiles":"CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1","spectrum_id":"CCMSLIB00016222998","spectrum_index":10901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"virginiamycin m1","exact_mass":525.247,"inchikey":"DAIKHDNSXMZDCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.255,"smiles":"CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1","spectrum_id":"CCMSLIB00016222999","spectrum_index":10902},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"virginiamycin m1","exact_mass":525.247,"inchikey":"DAIKHDNSXMZDCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.237,"smiles":"CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1","spectrum_id":"CCMSLIB00016223000","spectrum_index":10903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENTOPRIL","exact_mass":333.158,"inchikey":"NVXFXLSOGLFXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.165,"smiles":"CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016223002","spectrum_index":10904},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PENTOPRIL","exact_mass":333.158,"inchikey":"NVXFXLSOGLFXKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.147,"smiles":"CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016223003","spectrum_index":10905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EFN4DL8ACC","exact_mass":560.22,"inchikey":"XGWXSBOXSZHECF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.228,"smiles":"CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1","spectrum_id":"CCMSLIB00016223004","spectrum_index":10906},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EFN4DL8ACC","exact_mass":560.22,"inchikey":"XGWXSBOXSZHECF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.21,"smiles":"CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1","spectrum_id":"CCMSLIB00016223005","spectrum_index":10907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Laropiprant","exact_mass":435.071,"inchikey":"NXFFJDQHYLNEJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.079,"smiles":"CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016223006","spectrum_index":10908},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Laropiprant","exact_mass":435.071,"inchikey":"NXFFJDQHYLNEJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.061,"smiles":"CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016223007","spectrum_index":10909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone butyrate propionate","exact_mass":518.268,"inchikey":"VXOWJCTXWVWLLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.276,"smiles":"CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016223009","spectrum_index":10910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5723477","exact_mass":303.195,"inchikey":"HTHYHKLEFHPLHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"O=C1NCCCN1CCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016223010","spectrum_index":10911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"orphenadrine","exact_mass":269.178,"inchikey":"QVYRGXJJSLMXQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.186,"smiles":"Cc1ccccc1C(OCCN(C)C)c1ccccc1","spectrum_id":"CCMSLIB00016223011","spectrum_index":10912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162935","exact_mass":372.103,"inchikey":"GDURCRIXIYVMCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.111,"smiles":"C=CCN1C(=O)CN2CCOC2(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016223012","spectrum_index":10913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Droxicam","exact_mass":357.04,"inchikey":"OEHFRZLKGRKFAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.048,"smiles":"CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O","spectrum_id":"CCMSLIB00016223013","spectrum_index":10914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinnarizine","exact_mass":368.225,"inchikey":"DERZBLKQOCDDDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.233,"smiles":"C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016223014","spectrum_index":10915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Uricosuric agent-1","exact_mass":324.1,"inchikey":"XSDFWTIKVXKOGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.108,"smiles":"CCc1c(C(=O)c2ccc(OCC(=O)O)cc2)c2ccccc2o1","spectrum_id":"CCMSLIB00016223015","spectrum_index":10916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-Prenylnaringenin","exact_mass":340.131,"inchikey":"LPEPZZAVFJPLNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.139,"smiles":"CC(C)=CCc1c2OC(c3ccc(O)cc3)CC(=O)c2c(O)cc1O","spectrum_id":"CCMSLIB00016223016","spectrum_index":10917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHLOROGENIC ACID","exact_mass":354.095,"inchikey":"CWVRJTMFETXNAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.103,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016223017","spectrum_index":10918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-613","exact_mass":390.118,"inchikey":"XLFASBVDVQTBES-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.126,"smiles":"CS(=O)(=O)Nc1nc(CN2CCC(c3c[nH]c4ccccc34)CC2)cs1","spectrum_id":"CCMSLIB00016223018","spectrum_index":10919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9192675","exact_mass":338.203,"inchikey":"QXXAPNNKWNEQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.211,"smiles":"CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2","spectrum_id":"CCMSLIB00016223019","spectrum_index":10920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TREPIPAM","exact_mass":297.173,"inchikey":"ICPHJSKVAZMKIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.181,"smiles":"COc1c(OC)cc2c(c1)CCN(C)CC2c1ccccc1","spectrum_id":"CCMSLIB00016223020","spectrum_index":10921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL16047046","exact_mass":310.112,"inchikey":"IQAIJJPLYRFTKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.12,"smiles":"NC(=O)Cc1cnc2cc(OCc3cc(F)ccc3)ccc2c1","spectrum_id":"CCMSLIB00016223021","spectrum_index":10922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flavoxate","exact_mass":391.179,"inchikey":"SPIUTQOUKAMGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.186,"smiles":"Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016223022","spectrum_index":10923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-104067 free base","exact_mass":420.264,"inchikey":"OSWIGURBWHFXSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.272,"smiles":"c1ccc2c(c1)c1c(N3CCCC3)nc(N3CCCC3)nc1n2CCN1CCOCC1","spectrum_id":"CCMSLIB00016223023","spectrum_index":10924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefcapene pivoxil","exact_mass":567.145,"inchikey":"WVPAABNYMHNFJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.153,"smiles":"CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016223024","spectrum_index":10925},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefcapene pivoxil","exact_mass":567.145,"inchikey":"WVPAABNYMHNFJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":590.135,"smiles":"CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016223025","spectrum_index":10926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Danirixin","exact_mass":441.093,"inchikey":"NGYNBSHYFOFVLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.1,"smiles":"Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)C3CCCNC3)c(Cl)cc2)cccc1F","spectrum_id":"CCMSLIB00016223026","spectrum_index":10927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-609754","exact_mass":479.14,"inchikey":"JAHDAIPFBPPQHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.148,"smiles":"C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1","spectrum_id":"CCMSLIB00016223027","spectrum_index":10928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162752","exact_mass":438.151,"inchikey":"LMUCOWDDZMGXCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.158,"smiles":"CN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223028","spectrum_index":10929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163391","exact_mass":402.159,"inchikey":"LFNBQJVXFDTACA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.167,"smiles":"CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC(=O)CC3)c(F)cc2c1=O","spectrum_id":"CCMSLIB00016223029","spectrum_index":10930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufenadrine","exact_mass":311.225,"inchikey":"OGNRRAFRDFGFKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.233,"smiles":"CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C","spectrum_id":"CCMSLIB00016223030","spectrum_index":10931},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxethazaine","exact_mass":467.315,"inchikey":"FTLDJPRFCGDUFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.305,"smiles":"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1","spectrum_id":"CCMSLIB00016223031","spectrum_index":10932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxethazaine","exact_mass":467.315,"inchikey":"FTLDJPRFCGDUFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.323,"smiles":"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1","spectrum_id":"CCMSLIB00016223032","spectrum_index":10933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0359","exact_mass":587.155,"inchikey":"YYGZHVJDHMMABU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.163,"smiles":"Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1","spectrum_id":"CCMSLIB00016223033","spectrum_index":10934},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0359","exact_mass":587.155,"inchikey":"YYGZHVJDHMMABU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.145,"smiles":"Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1","spectrum_id":"CCMSLIB00016223034","spectrum_index":10935},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.215,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.205,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016223035","spectrum_index":10936},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.215,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.179,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016223036","spectrum_index":10937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.215,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.223,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016223037","spectrum_index":10938},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162807","exact_mass":362.166,"inchikey":"LOAAPUCUZSSCLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.156,"smiles":"CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC","spectrum_id":"CCMSLIB00016223038","spectrum_index":10939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162807","exact_mass":362.166,"inchikey":"LOAAPUCUZSSCLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.174,"smiles":"CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC","spectrum_id":"CCMSLIB00016223040","spectrum_index":10940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL61211","exact_mass":460.152,"inchikey":"BATSJXIVNKJCKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.16,"smiles":"COc1ccc(C2=C(C(=O)O)C(c3cc4c(cc3)OCO4)Oc3c2cc(OC(C)C)cc3)cc1","spectrum_id":"CCMSLIB00016223041","spectrum_index":10941},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.263,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.253,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016223042","spectrum_index":10942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.263,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.271,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016223043","spectrum_index":10943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"278779-30-9","exact_mass":541.06,"inchikey":"BYTNEISLBIENSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.068,"smiles":"CC(C)c1c(COc2cc(Cl)c(C=Cc3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1","spectrum_id":"CCMSLIB00016223044","spectrum_index":10944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":570.299,"inchikey":"JPTKVJWWVFLEJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.307,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016223045","spectrum_index":10945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5723477","exact_mass":303.195,"inchikey":"HTHYHKLEFHPLHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"O=C1NCCCN1CCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016223046","spectrum_index":10946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9192675","exact_mass":338.203,"inchikey":"QXXAPNNKWNEQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.211,"smiles":"CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2","spectrum_id":"CCMSLIB00016223047","spectrum_index":10947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TREPIPAM","exact_mass":297.173,"inchikey":"ICPHJSKVAZMKIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.181,"smiles":"COc1c(OC)cc2c(c1)CCN(C)CC2c1ccccc1","spectrum_id":"CCMSLIB00016223048","spectrum_index":10948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL16047046","exact_mass":310.112,"inchikey":"IQAIJJPLYRFTKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.12,"smiles":"NC(=O)Cc1cnc2cc(OCc3cc(F)ccc3)ccc2c1","spectrum_id":"CCMSLIB00016223049","spectrum_index":10949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flavoxate","exact_mass":391.179,"inchikey":"SPIUTQOUKAMGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.186,"smiles":"Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016223050","spectrum_index":10950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"orphenadrine","exact_mass":269.177,"inchikey":"QVYRGXJJSLMXQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.185,"smiles":"Cc1ccccc1C(OCCN(C)C)c1ccccc1","spectrum_id":"CCMSLIB00016223051","spectrum_index":10951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-104067 free base","exact_mass":420.263,"inchikey":"OSWIGURBWHFXSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.271,"smiles":"c1ccc2c(c1)c1c(N3CCCC3)nc(N3CCCC3)nc1n2CCN1CCOCC1","spectrum_id":"CCMSLIB00016223052","spectrum_index":10952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Danirixin","exact_mass":441.092,"inchikey":"NGYNBSHYFOFVLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.1,"smiles":"Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)C3CCCNC3)c(Cl)cc2)cccc1F","spectrum_id":"CCMSLIB00016223053","spectrum_index":10953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-609754","exact_mass":479.14,"inchikey":"JAHDAIPFBPPQHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.148,"smiles":"C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1","spectrum_id":"CCMSLIB00016223054","spectrum_index":10954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinnarizine","exact_mass":368.226,"inchikey":"DERZBLKQOCDDDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.233,"smiles":"C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016223055","spectrum_index":10955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-Prenylnaringenin","exact_mass":340.131,"inchikey":"LPEPZZAVFJPLNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.139,"smiles":"CC(C)=CCc1c2OC(c3ccc(O)cc3)CC(=O)c2c(O)cc1O","spectrum_id":"CCMSLIB00016223056","spectrum_index":10956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Uricosuric agent-1","exact_mass":324.1,"inchikey":"XSDFWTIKVXKOGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.107,"smiles":"CCc1c(C(=O)c2ccc(OCC(=O)O)cc2)c2ccccc2o1","spectrum_id":"CCMSLIB00016223057","spectrum_index":10957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":570.299,"inchikey":"JPTKVJWWVFLEJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.307,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016223058","spectrum_index":10958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefcapene pivoxil","exact_mass":567.145,"inchikey":"WVPAABNYMHNFJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.153,"smiles":"CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016223059","spectrum_index":10959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162752","exact_mass":438.151,"inchikey":"LMUCOWDDZMGXCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.158,"smiles":"CN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223060","spectrum_index":10960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163391","exact_mass":402.159,"inchikey":"LFNBQJVXFDTACA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.167,"smiles":"CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC(=O)CC3)c(F)cc2c1=O","spectrum_id":"CCMSLIB00016223062","spectrum_index":10961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufenadrine","exact_mass":311.225,"inchikey":"OGNRRAFRDFGFKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.233,"smiles":"CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C","spectrum_id":"CCMSLIB00016223063","spectrum_index":10962},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0359","exact_mass":587.154,"inchikey":"YYGZHVJDHMMABU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.143,"smiles":"Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1","spectrum_id":"CCMSLIB00016223064","spectrum_index":10963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0359","exact_mass":587.154,"inchikey":"YYGZHVJDHMMABU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.161,"smiles":"Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1","spectrum_id":"CCMSLIB00016223065","spectrum_index":10964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxethazaine","exact_mass":467.315,"inchikey":"FTLDJPRFCGDUFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.323,"smiles":"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1","spectrum_id":"CCMSLIB00016223066","spectrum_index":10965},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxethazaine","exact_mass":467.315,"inchikey":"FTLDJPRFCGDUFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.305,"smiles":"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1","spectrum_id":"CCMSLIB00016223067","spectrum_index":10966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.224,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016223068","spectrum_index":10967},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.206,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016223069","spectrum_index":10968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162807","exact_mass":362.166,"inchikey":"LOAAPUCUZSSCLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.174,"smiles":"CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC","spectrum_id":"CCMSLIB00016223070","spectrum_index":10969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL61211","exact_mass":460.151,"inchikey":"BATSJXIVNKJCKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.159,"smiles":"COc1ccc(C2=C(C(=O)O)C(c3cc4c(cc3)OCO4)Oc3c2cc(OC(C)C)cc3)cc1","spectrum_id":"CCMSLIB00016223071","spectrum_index":10970},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.262,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.252,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016223072","spectrum_index":10971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.262,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.27,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016223073","spectrum_index":10972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diethylthiambutene","exact_mass":291.108,"inchikey":"CBYWMRHUUVRIAF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.116,"smiles":"CCN(CC)C(C)C=C(c1cccs1)c1cccs1","spectrum_id":"CCMSLIB00016223074","spectrum_index":10973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9192675","exact_mass":338.203,"inchikey":"QXXAPNNKWNEQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.211,"smiles":"CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2","spectrum_id":"CCMSLIB00016223075","spectrum_index":10974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL16047046","exact_mass":310.113,"inchikey":"IQAIJJPLYRFTKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.121,"smiles":"NC(=O)Cc1cnc2cc(OCc3cc(F)ccc3)ccc2c1","spectrum_id":"CCMSLIB00016223076","spectrum_index":10975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flavoxate","exact_mass":391.178,"inchikey":"SPIUTQOUKAMGCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.186,"smiles":"Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O","spectrum_id":"CCMSLIB00016223077","spectrum_index":10976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"orphenadrine","exact_mass":269.178,"inchikey":"QVYRGXJJSLMXQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.186,"smiles":"Cc1ccccc1C(OCCN(C)C)c1ccccc1","spectrum_id":"CCMSLIB00016223078","spectrum_index":10977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Danirixin","exact_mass":441.093,"inchikey":"NGYNBSHYFOFVLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.1,"smiles":"Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)C3CCCNC3)c(Cl)cc2)cccc1F","spectrum_id":"CCMSLIB00016223079","spectrum_index":10978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-609754","exact_mass":479.14,"inchikey":"JAHDAIPFBPPQHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.148,"smiles":"C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1","spectrum_id":"CCMSLIB00016223080","spectrum_index":10979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinnarizine","exact_mass":368.225,"inchikey":"DERZBLKQOCDDDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.233,"smiles":"C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016223081","spectrum_index":10980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-Prenylnaringenin","exact_mass":340.131,"inchikey":"LPEPZZAVFJPLNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.139,"smiles":"CC(C)=CCc1c2OC(c3ccc(O)cc3)CC(=O)c2c(O)cc1O","spectrum_id":"CCMSLIB00016223082","spectrum_index":10981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Uricosuric agent-1","exact_mass":324.1,"inchikey":"XSDFWTIKVXKOGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.108,"smiles":"CCc1c(C(=O)c2ccc(OCC(=O)O)cc2)c2ccccc2o1","spectrum_id":"CCMSLIB00016223083","spectrum_index":10982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":570.3,"inchikey":"JPTKVJWWVFLEJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.308,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016223084","spectrum_index":10983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHLOROGENIC ACID","exact_mass":354.095,"inchikey":"CWVRJTMFETXNAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.103,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016223085","spectrum_index":10984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5723477","exact_mass":303.195,"inchikey":"HTHYHKLEFHPLHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"O=C1NCCCN1CCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016223086","spectrum_index":10985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefcapene pivoxil","exact_mass":567.146,"inchikey":"WVPAABNYMHNFJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.154,"smiles":"CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016223088","spectrum_index":10986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"U-104067 free base","exact_mass":420.265,"inchikey":"OSWIGURBWHFXSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.272,"smiles":"c1ccc2c(c1)c1c(N3CCCC3)nc(N3CCCC3)nc1n2CCN1CCOCC1","spectrum_id":"CCMSLIB00016223089","spectrum_index":10987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162752","exact_mass":438.151,"inchikey":"LMUCOWDDZMGXCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.159,"smiles":"CN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223090","spectrum_index":10988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163391","exact_mass":402.159,"inchikey":"LFNBQJVXFDTACA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.167,"smiles":"CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC(=O)CC3)c(F)cc2c1=O","spectrum_id":"CCMSLIB00016223091","spectrum_index":10989},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163391","exact_mass":402.159,"inchikey":"LFNBQJVXFDTACA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.149,"smiles":"CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC(=O)CC3)c(F)cc2c1=O","spectrum_id":"CCMSLIB00016223092","spectrum_index":10990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufenadrine","exact_mass":311.225,"inchikey":"OGNRRAFRDFGFKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.233,"smiles":"CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C","spectrum_id":"CCMSLIB00016223093","spectrum_index":10991},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxethazaine","exact_mass":467.315,"inchikey":"FTLDJPRFCGDUFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.305,"smiles":"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1","spectrum_id":"CCMSLIB00016223094","spectrum_index":10992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxethazaine","exact_mass":467.315,"inchikey":"FTLDJPRFCGDUFH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.323,"smiles":"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1","spectrum_id":"CCMSLIB00016223095","spectrum_index":10993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0359","exact_mass":587.154,"inchikey":"YYGZHVJDHMMABU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.162,"smiles":"Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1","spectrum_id":"CCMSLIB00016223096","spectrum_index":10994},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0359","exact_mass":587.154,"inchikey":"YYGZHVJDHMMABU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.144,"smiles":"Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1","spectrum_id":"CCMSLIB00016223097","spectrum_index":10995},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.206,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016223098","spectrum_index":10996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.224,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016223099","spectrum_index":10997},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162807","exact_mass":362.166,"inchikey":"LOAAPUCUZSSCLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.156,"smiles":"CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC","spectrum_id":"CCMSLIB00016223100","spectrum_index":10998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162807","exact_mass":362.166,"inchikey":"LOAAPUCUZSSCLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.174,"smiles":"CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC","spectrum_id":"CCMSLIB00016223102","spectrum_index":10999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GV150013","exact_mass":534.262,"inchikey":"RZERRLOTRSJIAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.27,"smiles":"O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016223103","spectrum_index":11000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TEMANOGREL","exact_mass":436.212,"inchikey":"ZEOQUKRCASTCFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.22,"smiles":"COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1","spectrum_id":"CCMSLIB00016223104","spectrum_index":11001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-214662","exact_mass":489.13,"inchikey":"OLCWFLWEHWLBTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.138,"smiles":"N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2","spectrum_id":"CCMSLIB00016223105","spectrum_index":11002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"812647-88-4","exact_mass":367.081,"inchikey":"UYFLAORTCSDPFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.089,"smiles":"CCn1c(=Cc2ccccn2)sc(=C2Sc3ccccc3N2C)c1=O","spectrum_id":"CCMSLIB00016223106","spectrum_index":11003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AJG-049 free base","exact_mass":414.231,"inchikey":"REUFESBNLHXVHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.239,"smiles":"COc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1","spectrum_id":"CCMSLIB00016223107","spectrum_index":11004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-743921","exact_mass":516.218,"inchikey":"PGXYIBJJCLWJST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.226,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1","spectrum_id":"CCMSLIB00016223108","spectrum_index":11005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ispinesib","exact_mass":516.229,"inchikey":"QJZRFPJCWMNVAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.237,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016223109","spectrum_index":11006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4'-Chlorodiazepam","exact_mass":318.033,"inchikey":"PUMYFTJOWAJIKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.041,"smiles":"CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016223110","spectrum_index":11007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7810109","exact_mass":428.202,"inchikey":"MPEPVADGJPDEQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.21,"smiles":"COc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3c(C)cc(F)cc3)nc12","spectrum_id":"CCMSLIB00016223111","spectrum_index":11008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipamperone","exact_mass":375.233,"inchikey":"AXKPFOAXAHJUAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.241,"smiles":"NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016223112","spectrum_index":11009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"puromycin","exact_mass":471.224,"inchikey":"RXWNCPJZOCPEPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.232,"smiles":"COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1","spectrum_id":"CCMSLIB00016223113","spectrum_index":11010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radezolid","exact_mass":438.182,"inchikey":"BTTNOGHPGJANSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.19,"smiles":"CC(=O)NCC1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016223114","spectrum_index":11011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"s49076","exact_mass":438.135,"inchikey":"AREYWCZYVPSHGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.143,"smiles":"O=C1Nc2c(cc(CN3C(=O)CSC3=O)cc2)C1=Cc1cc(CN2CCOCC2)c[nH]1","spectrum_id":"CCMSLIB00016223115","spectrum_index":11012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADINAZOLAM","exact_mass":351.125,"inchikey":"GJSLOMWRLALDCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.133,"smiles":"CN(C)Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n21","spectrum_id":"CCMSLIB00016223116","spectrum_index":11013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"911417-87-3","exact_mass":452.196,"inchikey":"GKHIVNAUVKXIIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.204,"smiles":"CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1","spectrum_id":"CCMSLIB00016223118","spectrum_index":11014},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"911417-87-3","exact_mass":452.196,"inchikey":"GKHIVNAUVKXIIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.186,"smiles":"CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1","spectrum_id":"CCMSLIB00016223119","spectrum_index":11015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145455-35-2","exact_mass":567.295,"inchikey":"AYBCFPXLXOLPIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.303,"smiles":"CC(O)CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O","spectrum_id":"CCMSLIB00016223120","spectrum_index":11016},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145455-35-2","exact_mass":567.295,"inchikey":"AYBCFPXLXOLPIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":590.285,"smiles":"CC(O)CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O","spectrum_id":"CCMSLIB00016223121","spectrum_index":11017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SS-750","exact_mass":367.062,"inchikey":"IXUDUJWKLANEIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.07,"smiles":"CCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016223122","spectrum_index":11018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vinpocetine","exact_mass":350.2,"inchikey":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.207,"smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41","spectrum_id":"CCMSLIB00016223123","spectrum_index":11019},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8835","exact_mass":469.255,"inchikey":"ZGRDYKFVDCFJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.245,"smiles":"CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1","spectrum_id":"CCMSLIB00016223124","spectrum_index":11020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8835","exact_mass":469.255,"inchikey":"ZGRDYKFVDCFJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.263,"smiles":"CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1","spectrum_id":"CCMSLIB00016223125","spectrum_index":11021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04937319","exact_mass":432.155,"inchikey":"MASKQITXHVYVFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.163,"smiles":"Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1","spectrum_id":"CCMSLIB00016223126","spectrum_index":11022},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04937319","exact_mass":432.155,"inchikey":"MASKQITXHVYVFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.145,"smiles":"Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1","spectrum_id":"CCMSLIB00016223127","spectrum_index":11023},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04937319","exact_mass":432.155,"inchikey":"MASKQITXHVYVFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.119,"smiles":"Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1","spectrum_id":"CCMSLIB00016223128","spectrum_index":11024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lormetazepam","exact_mass":334.028,"inchikey":"FJIKWRGCXUCUIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.035,"smiles":"CN1C(=O)C(O)N=C(c2ccccc2Cl)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016223129","spectrum_index":11025},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 27522","exact_mass":426.192,"inchikey":"VPDYFKUXUUPPMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.182,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12","spectrum_id":"CCMSLIB00016223132","spectrum_index":11026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 27522","exact_mass":426.192,"inchikey":"VPDYFKUXUUPPMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.2,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12","spectrum_id":"CCMSLIB00016223133","spectrum_index":11027},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L 369466","exact_mass":468.155,"inchikey":"OVZZSWZOSDGMKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.145,"smiles":"CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016223134","spectrum_index":11028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L 369466","exact_mass":468.155,"inchikey":"OVZZSWZOSDGMKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.163,"smiles":"CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016223135","spectrum_index":11029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radiprodil","exact_mass":397.144,"inchikey":"GKGRZLGAQZPEHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.151,"smiles":"O=C(Nc1cc2c(cc1)[nH]c(=O)o2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016223136","spectrum_index":11030},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MGCD-265","exact_mass":517.104,"inchikey":"UFICVEHDQUKCEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.094,"smiles":"Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1","spectrum_id":"CCMSLIB00016223137","spectrum_index":11031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MGCD-265","exact_mass":517.104,"inchikey":"UFICVEHDQUKCEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.112,"smiles":"Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1","spectrum_id":"CCMSLIB00016223138","spectrum_index":11032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"197505-93-4","exact_mass":513.144,"inchikey":"LJJHEYJRUPPUTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.152,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1cc2c(cc1)OC(COCc1ccc(F)cc1)C2","spectrum_id":"CCMSLIB00016223139","spectrum_index":11033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Org-34517","exact_mass":430.215,"inchikey":"DFELGYQKEOCHOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.223,"smiles":"CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3cc4c(cc3)OCO4)CC21C","spectrum_id":"CCMSLIB00016223140","spectrum_index":11034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145084-28-2","exact_mass":516.216,"inchikey":"YCXFHPUBGMMWJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.224,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1","spectrum_id":"CCMSLIB00016223141","spectrum_index":11035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162966","exact_mass":500.187,"inchikey":"CVOLURZKLGFWLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.195,"smiles":"CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O","spectrum_id":"CCMSLIB00016223142","spectrum_index":11036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipamperone","exact_mass":375.233,"inchikey":"AXKPFOAXAHJUAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.241,"smiles":"NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016223143","spectrum_index":11037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADINAZOLAM","exact_mass":351.125,"inchikey":"GJSLOMWRLALDCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.133,"smiles":"CN(C)Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n21","spectrum_id":"CCMSLIB00016223145","spectrum_index":11038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TEMANOGREL","exact_mass":436.211,"inchikey":"ZEOQUKRCASTCFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.219,"smiles":"COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1","spectrum_id":"CCMSLIB00016223146","spectrum_index":11039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"911417-87-3","exact_mass":452.197,"inchikey":"GKHIVNAUVKXIIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.205,"smiles":"CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1","spectrum_id":"CCMSLIB00016223147","spectrum_index":11040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145455-35-2","exact_mass":567.297,"inchikey":"AYBCFPXLXOLPIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.305,"smiles":"CC(O)CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O","spectrum_id":"CCMSLIB00016223148","spectrum_index":11041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vinpocetine","exact_mass":350.2,"inchikey":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41","spectrum_id":"CCMSLIB00016223149","spectrum_index":11042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"812647-88-4","exact_mass":367.082,"inchikey":"UYFLAORTCSDPFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.09,"smiles":"CCn1c(=Cc2ccccn2)sc(=C2Sc3ccccc3N2C)c1=O","spectrum_id":"CCMSLIB00016223150","spectrum_index":11043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AJG-049 free base","exact_mass":414.231,"inchikey":"REUFESBNLHXVHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.239,"smiles":"COc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1","spectrum_id":"CCMSLIB00016223151","spectrum_index":11044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radiprodil","exact_mass":397.143,"inchikey":"GKGRZLGAQZPEHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.151,"smiles":"O=C(Nc1cc2c(cc1)[nH]c(=O)o2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016223152","spectrum_index":11045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MGCD-265","exact_mass":517.105,"inchikey":"UFICVEHDQUKCEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.112,"smiles":"Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1","spectrum_id":"CCMSLIB00016223153","spectrum_index":11046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4'-Chlorodiazepam","exact_mass":318.033,"inchikey":"PUMYFTJOWAJIKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.041,"smiles":"CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016223154","spectrum_index":11047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"puromycin","exact_mass":471.223,"inchikey":"RXWNCPJZOCPEPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.231,"smiles":"COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1","spectrum_id":"CCMSLIB00016223155","spectrum_index":11048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radezolid","exact_mass":438.182,"inchikey":"BTTNOGHPGJANSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.19,"smiles":"CC(=O)NCC1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016223157","spectrum_index":11049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SS-750","exact_mass":367.062,"inchikey":"IXUDUJWKLANEIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.07,"smiles":"CCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016223160","spectrum_index":11050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8835","exact_mass":469.254,"inchikey":"ZGRDYKFVDCFJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.262,"smiles":"CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1","spectrum_id":"CCMSLIB00016223161","spectrum_index":11051},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8835","exact_mass":469.254,"inchikey":"ZGRDYKFVDCFJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.244,"smiles":"CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1","spectrum_id":"CCMSLIB00016223162","spectrum_index":11052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-214662","exact_mass":489.129,"inchikey":"OLCWFLWEHWLBTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.136,"smiles":"N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2","spectrum_id":"CCMSLIB00016223163","spectrum_index":11053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04937319","exact_mass":432.154,"inchikey":"MASKQITXHVYVFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.162,"smiles":"Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1","spectrum_id":"CCMSLIB00016223164","spectrum_index":11054},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04937319","exact_mass":432.154,"inchikey":"MASKQITXHVYVFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.144,"smiles":"Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1","spectrum_id":"CCMSLIB00016223165","spectrum_index":11055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lormetazepam","exact_mass":334.028,"inchikey":"FJIKWRGCXUCUIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.036,"smiles":"CN1C(=O)C(O)N=C(c2ccccc2Cl)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016223167","spectrum_index":11056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 27522","exact_mass":426.191,"inchikey":"VPDYFKUXUUPPMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.199,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12","spectrum_id":"CCMSLIB00016223168","spectrum_index":11057},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 27522","exact_mass":426.191,"inchikey":"VPDYFKUXUUPPMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.181,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12","spectrum_id":"CCMSLIB00016223169","spectrum_index":11058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L 369466","exact_mass":468.154,"inchikey":"OVZZSWZOSDGMKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.162,"smiles":"CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016223170","spectrum_index":11059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"197505-93-4","exact_mass":513.145,"inchikey":"LJJHEYJRUPPUTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.152,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1cc2c(cc1)OC(COCc1ccc(F)cc1)C2","spectrum_id":"CCMSLIB00016223172","spectrum_index":11060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-743921","exact_mass":516.219,"inchikey":"PGXYIBJJCLWJST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.227,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1","spectrum_id":"CCMSLIB00016223173","spectrum_index":11061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7810109","exact_mass":428.202,"inchikey":"MPEPVADGJPDEQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.21,"smiles":"COc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3c(C)cc(F)cc3)nc12","spectrum_id":"CCMSLIB00016223174","spectrum_index":11062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Org-34517","exact_mass":430.215,"inchikey":"DFELGYQKEOCHOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.222,"smiles":"CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3cc4c(cc3)OCO4)CC21C","spectrum_id":"CCMSLIB00016223175","spectrum_index":11063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145084-28-2","exact_mass":516.216,"inchikey":"YCXFHPUBGMMWJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.224,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1","spectrum_id":"CCMSLIB00016223176","spectrum_index":11064},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145084-28-2","exact_mass":516.216,"inchikey":"YCXFHPUBGMMWJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.206,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1","spectrum_id":"CCMSLIB00016223177","spectrum_index":11065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162966","exact_mass":500.187,"inchikey":"CVOLURZKLGFWLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.195,"smiles":"CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O","spectrum_id":"CCMSLIB00016223178","spectrum_index":11066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipamperone","exact_mass":375.232,"inchikey":"AXKPFOAXAHJUAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.24,"smiles":"NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016223179","spectrum_index":11067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"s49076","exact_mass":438.136,"inchikey":"AREYWCZYVPSHGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.144,"smiles":"O=C1Nc2c(cc(CN3C(=O)CSC3=O)cc2)C1=Cc1cc(CN2CCOCC2)c[nH]1","spectrum_id":"CCMSLIB00016223180","spectrum_index":11068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADINAZOLAM","exact_mass":351.125,"inchikey":"GJSLOMWRLALDCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.133,"smiles":"CN(C)Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n21","spectrum_id":"CCMSLIB00016223181","spectrum_index":11069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145455-35-2","exact_mass":567.296,"inchikey":"AYBCFPXLXOLPIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.304,"smiles":"CC(O)CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O","spectrum_id":"CCMSLIB00016223182","spectrum_index":11070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vinpocetine","exact_mass":350.2,"inchikey":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41","spectrum_id":"CCMSLIB00016223183","spectrum_index":11071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AJG-049 free base","exact_mass":414.231,"inchikey":"REUFESBNLHXVHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.239,"smiles":"COc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1","spectrum_id":"CCMSLIB00016223184","spectrum_index":11072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radiprodil","exact_mass":397.144,"inchikey":"GKGRZLGAQZPEHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.152,"smiles":"O=C(Nc1cc2c(cc1)[nH]c(=O)o2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016223185","spectrum_index":11073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-743921","exact_mass":516.218,"inchikey":"PGXYIBJJCLWJST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.226,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1","spectrum_id":"CCMSLIB00016223186","spectrum_index":11074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4'-Chlorodiazepam","exact_mass":318.033,"inchikey":"PUMYFTJOWAJIKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.041,"smiles":"CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016223187","spectrum_index":11075},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"puromycin","exact_mass":471.222,"inchikey":"RXWNCPJZOCPEPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.212,"smiles":"COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1","spectrum_id":"CCMSLIB00016223188","spectrum_index":11076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"puromycin","exact_mass":471.223,"inchikey":"RXWNCPJZOCPEPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.23,"smiles":"COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1","spectrum_id":"CCMSLIB00016223189","spectrum_index":11077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radezolid","exact_mass":438.181,"inchikey":"BTTNOGHPGJANSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.189,"smiles":"CC(=O)NCC1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016223191","spectrum_index":11078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TEMANOGREL","exact_mass":436.211,"inchikey":"ZEOQUKRCASTCFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.219,"smiles":"COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1","spectrum_id":"CCMSLIB00016223193","spectrum_index":11079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"911417-87-3","exact_mass":452.196,"inchikey":"GKHIVNAUVKXIIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.204,"smiles":"CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1","spectrum_id":"CCMSLIB00016223194","spectrum_index":11080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PMT-13","exact_mass":387.125,"inchikey":"NRFACSVINOXODO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.133,"smiles":"CCc1nc(C)cc(=O)n1CCOc1ccc(CC2SC(=O)NC2=O)cc1","spectrum_id":"CCMSLIB00016223196","spectrum_index":11081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SS-750","exact_mass":367.062,"inchikey":"IXUDUJWKLANEIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.07,"smiles":"CCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016223198","spectrum_index":11082},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8835","exact_mass":469.255,"inchikey":"ZGRDYKFVDCFJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.245,"smiles":"CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1","spectrum_id":"CCMSLIB00016223199","spectrum_index":11083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8835","exact_mass":469.255,"inchikey":"ZGRDYKFVDCFJCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.263,"smiles":"CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1","spectrum_id":"CCMSLIB00016223200","spectrum_index":11084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-214662","exact_mass":489.129,"inchikey":"OLCWFLWEHWLBTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.137,"smiles":"N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2","spectrum_id":"CCMSLIB00016223201","spectrum_index":11085},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04937319","exact_mass":432.154,"inchikey":"MASKQITXHVYVFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.144,"smiles":"Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1","spectrum_id":"CCMSLIB00016223202","spectrum_index":11086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04937319","exact_mass":432.154,"inchikey":"MASKQITXHVYVFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.162,"smiles":"Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1","spectrum_id":"CCMSLIB00016223203","spectrum_index":11087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lormetazepam","exact_mass":334.028,"inchikey":"FJIKWRGCXUCUIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.036,"smiles":"CN1C(=O)C(O)N=C(c2ccccc2Cl)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016223205","spectrum_index":11088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 27522","exact_mass":426.192,"inchikey":"VPDYFKUXUUPPMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.199,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12","spectrum_id":"CCMSLIB00016223206","spectrum_index":11089},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UP 27522","exact_mass":426.192,"inchikey":"VPDYFKUXUUPPMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.181,"smiles":"CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12","spectrum_id":"CCMSLIB00016223207","spectrum_index":11090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L 369466","exact_mass":468.155,"inchikey":"OVZZSWZOSDGMKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.163,"smiles":"CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016223208","spectrum_index":11091},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L 369466","exact_mass":468.155,"inchikey":"OVZZSWZOSDGMKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.145,"smiles":"CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21","spectrum_id":"CCMSLIB00016223209","spectrum_index":11092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MGCD-265","exact_mass":517.104,"inchikey":"UFICVEHDQUKCEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.111,"smiles":"Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1","spectrum_id":"CCMSLIB00016223210","spectrum_index":11093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"197505-93-4","exact_mass":513.144,"inchikey":"LJJHEYJRUPPUTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.152,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1cc2c(cc1)OC(COCc1ccc(F)cc1)C2","spectrum_id":"CCMSLIB00016223212","spectrum_index":11094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ispinesib","exact_mass":516.229,"inchikey":"QJZRFPJCWMNVAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.237,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016223213","spectrum_index":11095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7810109","exact_mass":428.202,"inchikey":"MPEPVADGJPDEQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.209,"smiles":"COc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3c(C)cc(F)cc3)nc12","spectrum_id":"CCMSLIB00016223214","spectrum_index":11096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Org-34517","exact_mass":430.215,"inchikey":"DFELGYQKEOCHOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.223,"smiles":"CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3cc4c(cc3)OCO4)CC21C","spectrum_id":"CCMSLIB00016223215","spectrum_index":11097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145084-28-2","exact_mass":516.216,"inchikey":"YCXFHPUBGMMWJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.224,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1","spectrum_id":"CCMSLIB00016223216","spectrum_index":11098},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"145084-28-2","exact_mass":516.216,"inchikey":"YCXFHPUBGMMWJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.206,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1","spectrum_id":"CCMSLIB00016223217","spectrum_index":11099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162966","exact_mass":500.186,"inchikey":"CVOLURZKLGFWLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.194,"smiles":"CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O","spectrum_id":"CCMSLIB00016223218","spectrum_index":11100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tebipenem","exact_mass":383.096,"inchikey":"GXXLUDOKHXEFBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.104,"smiles":"CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)C(C)C12","spectrum_id":"CCMSLIB00016223219","spectrum_index":11101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-Desmethylzopiclone","exact_mass":374.09,"inchikey":"CGSFZSTXVVJLIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.098,"smiles":"O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1","spectrum_id":"CCMSLIB00016223220","spectrum_index":11102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-142721","exact_mass":306.034,"inchikey":"ATCRIOJPQXDFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.042,"smiles":"CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1","spectrum_id":"CCMSLIB00016223221","spectrum_index":11103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"citalopram","exact_mass":324.164,"inchikey":"WSEQXVZVJXJVFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.172,"smiles":"CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2","spectrum_id":"CCMSLIB00016223222","spectrum_index":11104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketocaine","exact_mass":291.22,"inchikey":"UXAWFWFJXIANHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.228,"smiles":"CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C","spectrum_id":"CCMSLIB00016223223","spectrum_index":11105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LENPERONE","exact_mass":371.17,"inchikey":"WCIBOXFOUGQLFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.178,"smiles":"O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016223224","spectrum_index":11106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amibegron","exact_mass":403.155,"inchikey":"RDJQCOBTKKAQAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.163,"smiles":"CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2","spectrum_id":"CCMSLIB00016223225","spectrum_index":11107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trequinsin","exact_mass":405.206,"inchikey":"MCMSJVMUSBZUCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.214,"smiles":"COc1c(OC)cc2c(c1)CCn1c-2cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O","spectrum_id":"CCMSLIB00016223226","spectrum_index":11108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenoverine","exact_mass":459.162,"inchikey":"UBAJTZKNDCEGKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.169,"smiles":"O=C(CN1CCN(Cc2cc3c(cc2)OCO3)CC1)N1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016223227","spectrum_index":11109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Progabide","exact_mass":334.088,"inchikey":"IBALRBWGSVJPAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.096,"smiles":"NC(=O)CCCN=C(c1ccc(Cl)cc1)c1c(O)ccc(F)c1","spectrum_id":"CCMSLIB00016223228","spectrum_index":11110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terciprazine","exact_mass":410.219,"inchikey":"SDKXUWMRKYQIFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.226,"smiles":"C#CC1(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1","spectrum_id":"CCMSLIB00016223229","spectrum_index":11111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-500001","exact_mass":499.172,"inchikey":"OHIUQAZROSYCMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.18,"smiles":"Cc1cc(C(=O)NC2CCC(NC(=O)c3c(Oc4cc(F)c(F)cc4)ncc(F)c3)CC2)c(O)cc1","spectrum_id":"CCMSLIB00016223230","spectrum_index":11112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acebutolol","exact_mass":336.205,"inchikey":"GOEMGAFJFRBGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.213,"smiles":"CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016223231","spectrum_index":11113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"300842-64-2","exact_mass":404.063,"inchikey":"GXWKSXUPEFVUOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.071,"smiles":"Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016223232","spectrum_index":11114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-189664","exact_mass":478.237,"inchikey":"UCVAQBJLJIKTFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.244,"smiles":"CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(=N)N)CC1","spectrum_id":"CCMSLIB00016223233","spectrum_index":11115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ocinaplon","exact_mass":301.096,"inchikey":"OQJFBUOFGHPMSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.104,"smiles":"O=C(c1ccccn1)c1c2nccc(-c3ccncc3)n2nc1","spectrum_id":"CCMSLIB00016223234","spectrum_index":11116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revenast","exact_mass":439.238,"inchikey":"NOSNJBQFOSLJCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.245,"smiles":"O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016223235","spectrum_index":11117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2090314","exact_mass":512.197,"inchikey":"HRJWTAWVFDCTGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.205,"smiles":"O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3","spectrum_id":"CCMSLIB00016223237","spectrum_index":11118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DESONIDE","exact_mass":416.22,"inchikey":"WBGKWQHBNHJJPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.227,"smiles":"CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016223238","spectrum_index":11119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163416","exact_mass":431.186,"inchikey":"UPMCSBJEHWPRBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.194,"smiles":"CCOC(=O)COc1cccc(C2CCCC(NCC(O)c3cc(Cl)ccc3)C2)c1","spectrum_id":"CCMSLIB00016223239","spectrum_index":11120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Droloxifene","exact_mass":387.22,"inchikey":"ZQZFYGIXNQKOAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.228,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1cc(O)ccc1)c1ccccc1","spectrum_id":"CCMSLIB00016223240","spectrum_index":11121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTZ043","exact_mass":431.076,"inchikey":"GTUIRORNXIOHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.084,"smiles":"CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1","spectrum_id":"CCMSLIB00016223241","spectrum_index":11122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162436","exact_mass":493.102,"inchikey":"HNUAJFARSABQJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.11,"smiles":"CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O","spectrum_id":"CCMSLIB00016223242","spectrum_index":11123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11-Keto-beta-boswellic acid","exact_mass":470.34,"inchikey":"YIMHGPSYDOGBPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.348,"smiles":"CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C","spectrum_id":"CCMSLIB00016223243","spectrum_index":11124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-561392","exact_mass":476.242,"inchikey":"QVNZBDLTUKCPGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.25,"smiles":"Cc1nc2ccccc2c(COc2ccc(C3(N)CCN(C(CC(C)C)C(=O)NO)C3=O)cc2)c1","spectrum_id":"CCMSLIB00016223244","spectrum_index":11125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-Desmethylzopiclone","exact_mass":374.09,"inchikey":"CGSFZSTXVVJLIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.097,"smiles":"O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1","spectrum_id":"CCMSLIB00016223245","spectrum_index":11126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acebutolol","exact_mass":336.205,"inchikey":"GOEMGAFJFRBGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.213,"smiles":"CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016223246","spectrum_index":11127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"300842-64-2","exact_mass":404.064,"inchikey":"GXWKSXUPEFVUOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.072,"smiles":"Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016223247","spectrum_index":11128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-189664","exact_mass":478.237,"inchikey":"UCVAQBJLJIKTFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.245,"smiles":"CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(=N)N)CC1","spectrum_id":"CCMSLIB00016223248","spectrum_index":11129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-142721","exact_mass":306.035,"inchikey":"ATCRIOJPQXDFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.042,"smiles":"CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1","spectrum_id":"CCMSLIB00016223249","spectrum_index":11130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revenast","exact_mass":439.237,"inchikey":"NOSNJBQFOSLJCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.245,"smiles":"O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016223250","spectrum_index":11131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"citalopram","exact_mass":324.164,"inchikey":"WSEQXVZVJXJVFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.172,"smiles":"CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2","spectrum_id":"CCMSLIB00016223251","spectrum_index":11132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2090314","exact_mass":512.197,"inchikey":"HRJWTAWVFDCTGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.205,"smiles":"O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3","spectrum_id":"CCMSLIB00016223252","spectrum_index":11133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketocaine","exact_mass":291.22,"inchikey":"UXAWFWFJXIANHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.228,"smiles":"CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C","spectrum_id":"CCMSLIB00016223253","spectrum_index":11134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenoverine","exact_mass":459.163,"inchikey":"UBAJTZKNDCEGKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.17,"smiles":"O=C(CN1CCN(Cc2cc3c(cc2)OCO3)CC1)N1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016223254","spectrum_index":11135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Progabide","exact_mass":334.088,"inchikey":"IBALRBWGSVJPAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.096,"smiles":"NC(=O)CCCN=C(c1ccc(Cl)cc1)c1c(O)ccc(F)c1","spectrum_id":"CCMSLIB00016223255","spectrum_index":11136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terciprazine","exact_mass":410.219,"inchikey":"SDKXUWMRKYQIFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.226,"smiles":"C#CC1(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1","spectrum_id":"CCMSLIB00016223256","spectrum_index":11137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTZ043","exact_mass":431.077,"inchikey":"GTUIRORNXIOHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.084,"smiles":"CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1","spectrum_id":"CCMSLIB00016223257","spectrum_index":11138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-500001","exact_mass":499.173,"inchikey":"OHIUQAZROSYCMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.18,"smiles":"Cc1cc(C(=O)NC2CCC(NC(=O)c3c(Oc4cc(F)c(F)cc4)ncc(F)c3)CC2)c(O)cc1","spectrum_id":"CCMSLIB00016223258","spectrum_index":11139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ocinaplon","exact_mass":301.096,"inchikey":"OQJFBUOFGHPMSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.104,"smiles":"O=C(c1ccccn1)c1c2nccc(-c3ccncc3)n2nc1","spectrum_id":"CCMSLIB00016223259","spectrum_index":11140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trequinsin","exact_mass":405.206,"inchikey":"MCMSJVMUSBZUCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.214,"smiles":"COc1c(OC)cc2c(c1)CCn1c-2cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O","spectrum_id":"CCMSLIB00016223260","spectrum_index":11141},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amibegron","exact_mass":403.155,"inchikey":"RDJQCOBTKKAQAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.145,"smiles":"CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2","spectrum_id":"CCMSLIB00016223261","spectrum_index":11142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amibegron","exact_mass":403.155,"inchikey":"RDJQCOBTKKAQAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.163,"smiles":"CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2","spectrum_id":"CCMSLIB00016223262","spectrum_index":11143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DESONIDE","exact_mass":416.22,"inchikey":"WBGKWQHBNHJJPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.228,"smiles":"CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016223263","spectrum_index":11144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163416","exact_mass":431.187,"inchikey":"UPMCSBJEHWPRBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.194,"smiles":"CCOC(=O)COc1cccc(C2CCCC(NCC(O)c3cc(Cl)ccc3)C2)c1","spectrum_id":"CCMSLIB00016223264","spectrum_index":11145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Droloxifene","exact_mass":387.22,"inchikey":"ZQZFYGIXNQKOAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.228,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1cc(O)ccc1)c1ccccc1","spectrum_id":"CCMSLIB00016223265","spectrum_index":11146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162436","exact_mass":493.102,"inchikey":"HNUAJFARSABQJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.11,"smiles":"CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O","spectrum_id":"CCMSLIB00016223266","spectrum_index":11147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159867","exact_mass":491.19,"inchikey":"QSJFYUMMLTWEOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.198,"smiles":"O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3cc4ccccc4cc3)cc2)cc1","spectrum_id":"CCMSLIB00016223267","spectrum_index":11148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11-Keto-beta-boswellic acid","exact_mass":470.34,"inchikey":"YIMHGPSYDOGBPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.348,"smiles":"CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C","spectrum_id":"CCMSLIB00016223268","spectrum_index":11149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-561392","exact_mass":476.243,"inchikey":"QVNZBDLTUKCPGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.25,"smiles":"Cc1nc2ccccc2c(COc2ccc(C3(N)CCN(C(CC(C)C)C(=O)NO)C3=O)cc2)c1","spectrum_id":"CCMSLIB00016223269","spectrum_index":11150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acebutolol","exact_mass":336.206,"inchikey":"GOEMGAFJFRBGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.213,"smiles":"CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016223270","spectrum_index":11151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"300842-64-2","exact_mass":404.064,"inchikey":"GXWKSXUPEFVUOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.072,"smiles":"Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1","spectrum_id":"CCMSLIB00016223271","spectrum_index":11152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-189664","exact_mass":478.237,"inchikey":"UCVAQBJLJIKTFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.245,"smiles":"CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(=N)N)CC1","spectrum_id":"CCMSLIB00016223272","spectrum_index":11153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Revenast","exact_mass":439.237,"inchikey":"NOSNJBQFOSLJCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.245,"smiles":"O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016223273","spectrum_index":11154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PNU-142721","exact_mass":306.035,"inchikey":"ATCRIOJPQXDFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.042,"smiles":"CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1","spectrum_id":"CCMSLIB00016223274","spectrum_index":11155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"citalopram","exact_mass":324.164,"inchikey":"WSEQXVZVJXJVFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.172,"smiles":"CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2","spectrum_id":"CCMSLIB00016223275","spectrum_index":11156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketocaine","exact_mass":291.22,"inchikey":"UXAWFWFJXIANHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.228,"smiles":"CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C","spectrum_id":"CCMSLIB00016223276","spectrum_index":11157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trequinsin","exact_mass":405.206,"inchikey":"MCMSJVMUSBZUCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.213,"smiles":"COc1c(OC)cc2c(c1)CCn1c-2cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O","spectrum_id":"CCMSLIB00016223277","spectrum_index":11158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Terciprazine","exact_mass":410.219,"inchikey":"SDKXUWMRKYQIFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.227,"smiles":"C#CC1(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1","spectrum_id":"CCMSLIB00016223278","spectrum_index":11159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTZ043","exact_mass":431.077,"inchikey":"GTUIRORNXIOHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.084,"smiles":"CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1","spectrum_id":"CCMSLIB00016223279","spectrum_index":11160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-500001","exact_mass":499.172,"inchikey":"OHIUQAZROSYCMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.18,"smiles":"Cc1cc(C(=O)NC2CCC(NC(=O)c3c(Oc4cc(F)c(F)cc4)ncc(F)c3)CC2)c(O)cc1","spectrum_id":"CCMSLIB00016223280","spectrum_index":11161},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-Desmethylzopiclone","exact_mass":374.09,"inchikey":"CGSFZSTXVVJLIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.08,"smiles":"O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1","spectrum_id":"CCMSLIB00016223281","spectrum_index":11162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-Desmethylzopiclone","exact_mass":374.09,"inchikey":"CGSFZSTXVVJLIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.098,"smiles":"O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1","spectrum_id":"CCMSLIB00016223282","spectrum_index":11163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ocinaplon","exact_mass":301.096,"inchikey":"OQJFBUOFGHPMSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.104,"smiles":"O=C(c1ccccn1)c1c2nccc(-c3ccncc3)n2nc1","spectrum_id":"CCMSLIB00016223283","spectrum_index":11164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2090314","exact_mass":512.198,"inchikey":"HRJWTAWVFDCTGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.206,"smiles":"O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3","spectrum_id":"CCMSLIB00016223284","spectrum_index":11165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amibegron","exact_mass":403.155,"inchikey":"RDJQCOBTKKAQAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.163,"smiles":"CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2","spectrum_id":"CCMSLIB00016223287","spectrum_index":11166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenoverine","exact_mass":459.162,"inchikey":"UBAJTZKNDCEGKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.17,"smiles":"O=C(CN1CCN(Cc2cc3c(cc2)OCO3)CC1)N1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016223288","spectrum_index":11167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DESONIDE","exact_mass":416.22,"inchikey":"WBGKWQHBNHJJPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.228,"smiles":"CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016223290","spectrum_index":11168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Progabide","exact_mass":334.089,"inchikey":"IBALRBWGSVJPAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.096,"smiles":"NC(=O)CCCN=C(c1ccc(Cl)cc1)c1c(O)ccc(F)c1","spectrum_id":"CCMSLIB00016223291","spectrum_index":11169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163416","exact_mass":431.186,"inchikey":"UPMCSBJEHWPRBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.194,"smiles":"CCOC(=O)COc1cccc(C2CCCC(NCC(O)c3cc(Cl)ccc3)C2)c1","spectrum_id":"CCMSLIB00016223292","spectrum_index":11170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Droloxifene","exact_mass":387.221,"inchikey":"ZQZFYGIXNQKOAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.228,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1cc(O)ccc1)c1ccccc1","spectrum_id":"CCMSLIB00016223293","spectrum_index":11171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162436","exact_mass":493.102,"inchikey":"HNUAJFARSABQJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.11,"smiles":"CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O","spectrum_id":"CCMSLIB00016223294","spectrum_index":11172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neurokinin antagonist 1","exact_mass":600.309,"inchikey":"JXDKAWGCUBTYFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.317,"smiles":"Cc1ccc(CC(=O)N(C)C(Cc2cc3ccccc3cc2)C(=O)NC2CCCCC2NC(=O)c2c[nH]c3ccccc23)cc1","spectrum_id":"CCMSLIB00016223295","spectrum_index":11173},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neurokinin antagonist 1","exact_mass":600.309,"inchikey":"JXDKAWGCUBTYFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.299,"smiles":"Cc1ccc(CC(=O)N(C)C(Cc2cc3ccccc3cc2)C(=O)NC2CCCCC2NC(=O)c2c[nH]c3ccccc23)cc1","spectrum_id":"CCMSLIB00016223296","spectrum_index":11174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159867","exact_mass":491.189,"inchikey":"QSJFYUMMLTWEOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.197,"smiles":"O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3cc4ccccc4cc3)cc2)cc1","spectrum_id":"CCMSLIB00016223297","spectrum_index":11175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"11-Keto-beta-boswellic acid","exact_mass":470.34,"inchikey":"YIMHGPSYDOGBPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.347,"smiles":"CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C","spectrum_id":"CCMSLIB00016223298","spectrum_index":11176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10555271","exact_mass":299.163,"inchikey":"JHWVXMIUCOQOCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.171,"smiles":"CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1","spectrum_id":"CCMSLIB00016223299","spectrum_index":11177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12852913","exact_mass":507.215,"inchikey":"JYBQRBNJBJKERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.223,"smiles":"Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1","spectrum_id":"CCMSLIB00016223300","spectrum_index":11178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saredutant","exact_mass":551.211,"inchikey":"PGKXDIMONUAMFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.218,"smiles":"CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016223301","spectrum_index":11179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HCV-371","exact_mass":312.147,"inchikey":"JXZYSNWHGBGZAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.155,"smiles":"CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21","spectrum_id":"CCMSLIB00016223302","spectrum_index":11180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10506031","exact_mass":306.158,"inchikey":"RQEQDAFOHWDQKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.166,"smiles":"COC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1","spectrum_id":"CCMSLIB00016223303","spectrum_index":11181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sapitinib","exact_mass":473.163,"inchikey":"DFJSJLGUIXFDJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.171,"smiles":"CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1","spectrum_id":"CCMSLIB00016223304","spectrum_index":11182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"532959-63-0","exact_mass":361.158,"inchikey":"YZOQZEXYFLXNKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.166,"smiles":"CCc1nc2c(c3ccccc3nc2N)n1CCCCNS(C)(=O)=O","spectrum_id":"CCMSLIB00016223305","spectrum_index":11183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160929","exact_mass":463.306,"inchikey":"USAVJXBLQJXTSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.314,"smiles":"CCCNc1c2ccc(-n3ccc(CCC(=O)NCCN4CCCCC4)c3)cc2nc(NC)n1","spectrum_id":"CCMSLIB00016223306","spectrum_index":11184},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2567730","exact_mass":389.223,"inchikey":"HJELJNZAIGIJPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.213,"smiles":"CN(C)C(=O)c1nc(-c2cn(CC3(F)CCOCC3)c(C(C)(C)C)n2)cnc1","spectrum_id":"CCMSLIB00016223307","spectrum_index":11185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2567730","exact_mass":389.223,"inchikey":"HJELJNZAIGIJPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.231,"smiles":"CN(C)C(=O)c1nc(-c2cn(CC3(F)CCOCC3)c(C(C)(C)C)n2)cnc1","spectrum_id":"CCMSLIB00016223308","spectrum_index":11186},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EVODENOSON","exact_mass":499.217,"inchikey":"SQJXTUJMBYVDBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.206,"smiles":"COC(=O)N1CCC(CC#Cc2nc(N)c3ncn(C4OC(C(=O)NC5CC5)C(O)C4O)c3n2)CC1","spectrum_id":"CCMSLIB00016223309","spectrum_index":11187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eprosartan","exact_mass":424.146,"inchikey":"OROAFUQRIXKEMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.154,"smiles":"CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016223310","spectrum_index":11188},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baricitinib","exact_mass":371.113,"inchikey":"XUZMWHLSFXCVMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.102,"smiles":"CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1","spectrum_id":"CCMSLIB00016223311","spectrum_index":11189},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9GAQ074U93","exact_mass":436.125,"inchikey":"IBAUCRODUSTJQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.115,"smiles":"COc1ccc(Cc2c(C(F)(F)F)[nH]nc2OC2OC(CO)C(F)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016223312","spectrum_index":11190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9GAQ074U93","exact_mass":436.125,"inchikey":"IBAUCRODUSTJQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.133,"smiles":"COc1ccc(Cc2c(C(F)(F)F)[nH]nc2OC2OC(CO)C(F)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016223313","spectrum_index":11191},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumicitabine","exact_mass":433.142,"inchikey":"MJVKYGMNSQJLIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.132,"smiles":"CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016223314","spectrum_index":11192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.186,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.194,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016223315","spectrum_index":11193},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.186,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.175,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016223316","spectrum_index":11194},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bexagliflozin","exact_mass":464.159,"inchikey":"BTCRKOKVYTVOLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.149,"smiles":"OCC1OC(c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016223317","spectrum_index":11195},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicloxacillin","exact_mass":469.026,"inchikey":"YFAGHNZHGGCZAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.016,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1","spectrum_id":"CCMSLIB00016223318","spectrum_index":11196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicloxacillin","exact_mass":469.026,"inchikey":"YFAGHNZHGGCZAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.034,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1","spectrum_id":"CCMSLIB00016223319","spectrum_index":11197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162835","exact_mass":409.248,"inchikey":"OMGXSVMUPGUWHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.256,"smiles":"CCN(Cc1cc(OC2CCCC2)c(OC)cc1)c1c2[nH]c(C(C)C)nc2ncn1","spectrum_id":"CCMSLIB00016223320","spectrum_index":11198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Usistapide","exact_mass":572.229,"inchikey":"WSYALRNYQFNNGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.237,"smiles":"COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016223321","spectrum_index":11199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-57698","exact_mass":424.18,"inchikey":"BFNAFTJCDGWFMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.188,"smiles":"CCC(CC)(CC(=O)Nc1cc(OCc2ccc3ccc(F)cc3n2)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016223322","spectrum_index":11200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEDROGESTONE","exact_mass":340.241,"inchikey":"HCFSGRMEEXUOSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.248,"smiles":"CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016223323","spectrum_index":11201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4134195","exact_mass":566.212,"inchikey":"ONQLQNSIWJUKOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.22,"smiles":"Cc1ccccc1-c1nc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016223324","spectrum_index":11202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"220619-73-8","exact_mass":352.24,"inchikey":"BOOOLEGQBVUTKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.248,"smiles":"CC(C=CC1CC1(C)c1cc2c(cc1)C(C)(C)CCC2(C)C)=CC(=O)O","spectrum_id":"CCMSLIB00016223325","spectrum_index":11203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10555271","exact_mass":299.163,"inchikey":"JHWVXMIUCOQOCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.171,"smiles":"CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1","spectrum_id":"CCMSLIB00016223326","spectrum_index":11204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"532959-63-0","exact_mass":361.158,"inchikey":"YZOQZEXYFLXNKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.166,"smiles":"CCc1nc2c(c3ccccc3nc2N)n1CCCCNS(C)(=O)=O","spectrum_id":"CCMSLIB00016223327","spectrum_index":11205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160929","exact_mass":463.306,"inchikey":"USAVJXBLQJXTSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.314,"smiles":"CCCNc1c2ccc(-n3ccc(CCC(=O)NCCN4CCCCC4)c3)cc2nc(NC)n1","spectrum_id":"CCMSLIB00016223328","spectrum_index":11206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12852913","exact_mass":507.216,"inchikey":"JYBQRBNJBJKERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.223,"smiles":"Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1","spectrum_id":"CCMSLIB00016223329","spectrum_index":11207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saredutant","exact_mass":551.211,"inchikey":"PGKXDIMONUAMFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.219,"smiles":"CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016223330","spectrum_index":11208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lecimibide","exact_mass":590.291,"inchikey":"TVXOXGBTADZYCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.298,"smiles":"CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016223331","spectrum_index":11209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4134195","exact_mass":566.212,"inchikey":"ONQLQNSIWJUKOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.22,"smiles":"Cc1ccccc1-c1nc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016223332","spectrum_index":11210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10506031","exact_mass":306.158,"inchikey":"RQEQDAFOHWDQKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.166,"smiles":"COC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1","spectrum_id":"CCMSLIB00016223333","spectrum_index":11211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sapitinib","exact_mass":473.163,"inchikey":"DFJSJLGUIXFDJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.171,"smiles":"CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1","spectrum_id":"CCMSLIB00016223334","spectrum_index":11212},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EVODENOSON","exact_mass":499.219,"inchikey":"SQJXTUJMBYVDBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.209,"smiles":"COC(=O)N1CCC(CC#Cc2nc(N)c3ncn(C4OC(C(=O)NC5CC5)C(O)C4O)c3n2)CC1","spectrum_id":"CCMSLIB00016223335","spectrum_index":11213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eprosartan","exact_mass":424.146,"inchikey":"OROAFUQRIXKEMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.154,"smiles":"CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016223336","spectrum_index":11214},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumicitabine","exact_mass":433.141,"inchikey":"MJVKYGMNSQJLIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.131,"smiles":"CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016223337","spectrum_index":11215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.186,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.194,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016223338","spectrum_index":11216},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.186,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.176,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016223339","spectrum_index":11217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicloxacillin","exact_mass":469.026,"inchikey":"YFAGHNZHGGCZAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.034,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1","spectrum_id":"CCMSLIB00016223340","spectrum_index":11218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162835","exact_mass":409.248,"inchikey":"OMGXSVMUPGUWHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.256,"smiles":"CCN(Cc1cc(OC2CCCC2)c(OC)cc1)c1c2[nH]c(C(C)C)nc2ncn1","spectrum_id":"CCMSLIB00016223342","spectrum_index":11219},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Usistapide","exact_mass":572.229,"inchikey":"WSYALRNYQFNNGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":595.218,"smiles":"COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016223343","spectrum_index":11220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Usistapide","exact_mass":572.229,"inchikey":"WSYALRNYQFNNGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.236,"smiles":"COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016223344","spectrum_index":11221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-57698","exact_mass":424.18,"inchikey":"BFNAFTJCDGWFMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.188,"smiles":"CCC(CC)(CC(=O)Nc1cc(OCc2ccc3ccc(F)cc3n2)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016223345","spectrum_index":11222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEDROGESTONE","exact_mass":340.241,"inchikey":"HCFSGRMEEXUOSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.249,"smiles":"CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016223347","spectrum_index":11223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"220619-73-8","exact_mass":352.24,"inchikey":"BOOOLEGQBVUTKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.248,"smiles":"CC(C=CC1CC1(C)c1cc2c(cc1)C(C)(C)CCC2(C)C)=CC(=O)O","spectrum_id":"CCMSLIB00016223348","spectrum_index":11224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10555271","exact_mass":299.164,"inchikey":"JHWVXMIUCOQOCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.171,"smiles":"CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1","spectrum_id":"CCMSLIB00016223349","spectrum_index":11225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"532959-63-0","exact_mass":361.158,"inchikey":"YZOQZEXYFLXNKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.165,"smiles":"CCc1nc2c(c3ccccc3nc2N)n1CCCCNS(C)(=O)=O","spectrum_id":"CCMSLIB00016223350","spectrum_index":11226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160929","exact_mass":463.306,"inchikey":"USAVJXBLQJXTSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.314,"smiles":"CCCNc1c2ccc(-n3ccc(CCC(=O)NCCN4CCCCC4)c3)cc2nc(NC)n1","spectrum_id":"CCMSLIB00016223351","spectrum_index":11227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12852913","exact_mass":507.215,"inchikey":"JYBQRBNJBJKERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.223,"smiles":"Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1","spectrum_id":"CCMSLIB00016223352","spectrum_index":11228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lecimibide","exact_mass":590.289,"inchikey":"TVXOXGBTADZYCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.296,"smiles":"CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016223353","spectrum_index":11229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10506031","exact_mass":306.158,"inchikey":"RQEQDAFOHWDQKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.166,"smiles":"COC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1","spectrum_id":"CCMSLIB00016223355","spectrum_index":11230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sapitinib","exact_mass":473.164,"inchikey":"DFJSJLGUIXFDJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.171,"smiles":"CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1","spectrum_id":"CCMSLIB00016223357","spectrum_index":11231},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EVODENOSON","exact_mass":499.218,"inchikey":"SQJXTUJMBYVDBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.208,"smiles":"COC(=O)N1CCC(CC#Cc2nc(N)c3ncn(C4OC(C(=O)NC5CC5)C(O)C4O)c3n2)CC1","spectrum_id":"CCMSLIB00016223358","spectrum_index":11232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eprosartan","exact_mass":424.146,"inchikey":"OROAFUQRIXKEMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.154,"smiles":"CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00016223359","spectrum_index":11233},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9GAQ074U93","exact_mass":436.126,"inchikey":"IBAUCRODUSTJQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.116,"smiles":"COc1ccc(Cc2c(C(F)(F)F)[nH]nc2OC2OC(CO)C(F)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016223360","spectrum_index":11234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9GAQ074U93","exact_mass":436.126,"inchikey":"IBAUCRODUSTJQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.134,"smiles":"COc1ccc(Cc2c(C(F)(F)F)[nH]nc2OC2OC(CO)C(F)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016223361","spectrum_index":11235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saredutant","exact_mass":551.211,"inchikey":"PGKXDIMONUAMFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.218,"smiles":"CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016223362","spectrum_index":11236},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saredutant","exact_mass":551.211,"inchikey":"PGKXDIMONUAMFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.2,"smiles":"CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016223363","spectrum_index":11237},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumicitabine","exact_mass":433.142,"inchikey":"MJVKYGMNSQJLIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.132,"smiles":"CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016223364","spectrum_index":11238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.185,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.193,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016223365","spectrum_index":11239},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-5083","exact_mass":413.185,"inchikey":"RDALZZCKQFLGJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.175,"smiles":"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1","spectrum_id":"CCMSLIB00016223366","spectrum_index":11240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicloxacillin","exact_mass":469.026,"inchikey":"YFAGHNZHGGCZAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.034,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1","spectrum_id":"CCMSLIB00016223367","spectrum_index":11241},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dicloxacillin","exact_mass":469.026,"inchikey":"YFAGHNZHGGCZAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.016,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1","spectrum_id":"CCMSLIB00016223368","spectrum_index":11242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162835","exact_mass":409.248,"inchikey":"OMGXSVMUPGUWHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.256,"smiles":"CCN(Cc1cc(OC2CCCC2)c(OC)cc1)c1c2[nH]c(C(C)C)nc2ncn1","spectrum_id":"CCMSLIB00016223369","spectrum_index":11243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Usistapide","exact_mass":572.229,"inchikey":"WSYALRNYQFNNGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.237,"smiles":"COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016223370","spectrum_index":11244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-57698","exact_mass":424.179,"inchikey":"BFNAFTJCDGWFMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.187,"smiles":"CCC(CC)(CC(=O)Nc1cc(OCc2ccc3ccc(F)cc3n2)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016223371","spectrum_index":11245},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CGP-57698","exact_mass":424.179,"inchikey":"BFNAFTJCDGWFMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.169,"smiles":"CCC(CC)(CC(=O)Nc1cc(OCc2ccc3ccc(F)cc3n2)ccc1)C(=O)O","spectrum_id":"CCMSLIB00016223372","spectrum_index":11246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEDROGESTONE","exact_mass":340.24,"inchikey":"HCFSGRMEEXUOSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.248,"smiles":"CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016223373","spectrum_index":11247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4134195","exact_mass":566.212,"inchikey":"ONQLQNSIWJUKOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.219,"smiles":"Cc1ccccc1-c1nc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016223374","spectrum_index":11248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"220619-73-8","exact_mass":352.24,"inchikey":"BOOOLEGQBVUTKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.248,"smiles":"CC(C=CC1CC1(C)c1cc2c(cc1)C(C)(C)CCC2(C)C)=CC(=O)O","spectrum_id":"CCMSLIB00016223375","spectrum_index":11249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picumeterol","exact_mass":425.163,"inchikey":"NUBLQEKABJXICM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.171,"smiles":"Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl","spectrum_id":"CCMSLIB00016223376","spectrum_index":11250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"disopyramide","exact_mass":339.231,"inchikey":"UVTNFZQICZKOEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.239,"smiles":"CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C","spectrum_id":"CCMSLIB00016223377","spectrum_index":11251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niravoline","exact_mass":379.19,"inchikey":"ZSDAQBWGAOKTSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.198,"smiles":"CN(C(=O)Cc1cc([N+](=O)[O-])ccc1)C1c2ccccc2CC1N1CCCC1","spectrum_id":"CCMSLIB00016223378","spectrum_index":11252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brinazarone","exact_mass":392.247,"inchikey":"ZVRBFQSPBKYIAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.254,"smiles":"CC(C)c1c(C(=O)c2ccc(OCCCNC(C)(C)C)cc2)n2ccccc2c1","spectrum_id":"CCMSLIB00016223379","spectrum_index":11253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83364-03-8","exact_mass":354.993,"inchikey":"ZATDYQOGSPTLBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.001,"smiles":"CCn1c(-c2c(Cl)cc(O)cc2Cl)cc2c1cc(O)cc2Cl","spectrum_id":"CCMSLIB00016223380","spectrum_index":11254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxycodone","exact_mass":315.148,"inchikey":"BRUQQQPBMZOVGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.155,"smiles":"COc1c2OC3C(=O)CCC4(O)C5Cc(c2C34CCN5C)cc1","spectrum_id":"CCMSLIB00016223381","spectrum_index":11255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neldazosin","exact_mass":375.191,"inchikey":"IOSMPEJNAQZKJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.199,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)CC(C)O)CC3)nc2c1","spectrum_id":"CCMSLIB00016223382","spectrum_index":11256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nirogacestat","exact_mass":489.328,"inchikey":"VFCRKLWBYMDAED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.336,"smiles":"CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1","spectrum_id":"CCMSLIB00016223383","spectrum_index":11257},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nirogacestat","exact_mass":489.328,"inchikey":"VFCRKLWBYMDAED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.318,"smiles":"CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1","spectrum_id":"CCMSLIB00016223384","spectrum_index":11258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIIB021","exact_mass":318.1,"inchikey":"QULDDKSCVCJTPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.108,"smiles":"COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)ncc1C","spectrum_id":"CCMSLIB00016223385","spectrum_index":11259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6792730","exact_mass":358.05,"inchikey":"WEOWIUDYMNVGLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.058,"smiles":"NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O","spectrum_id":"CCMSLIB00016223386","spectrum_index":11260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL148724","exact_mass":407.166,"inchikey":"AGRJUZPPATWGHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.174,"smiles":"COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016223387","spectrum_index":11261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TETRABENAZINE","exact_mass":317.2,"inchikey":"MKJIEFSOBYUXJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.207,"smiles":"COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21","spectrum_id":"CCMSLIB00016223388","spectrum_index":11262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10961204","exact_mass":314.211,"inchikey":"ZFSXOTZSYKNZRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.219,"smiles":"c1ccc(NC(=NC2=NCCCCCC2)N2CCOCC2)cc1","spectrum_id":"CCMSLIB00016223389","spectrum_index":11263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TCMDC-137283","exact_mass":283.18,"inchikey":"YBHNZQJIFKDDHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.188,"smiles":"CCC(CC)n1c(C)cc2c3c(N)nc(N)nc3ccc21","spectrum_id":"CCMSLIB00016223390","spectrum_index":11264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1155419-89-8","exact_mass":442.19,"inchikey":"MIXIIJCBELCMCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.197,"smiles":"Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016223391","spectrum_index":11265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0152","exact_mass":498.242,"inchikey":"WZRFLSDVFPIXOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.25,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1","spectrum_id":"CCMSLIB00016223392","spectrum_index":11266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162740","exact_mass":416.185,"inchikey":"JABSICAMDSIJAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.193,"smiles":"CN(c1ccc(C=CCC(NC(=O)Cc2ccccc2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223393","spectrum_index":11267},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162740","exact_mass":416.185,"inchikey":"JABSICAMDSIJAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.175,"smiles":"CN(c1ccc(C=CCC(NC(=O)Cc2ccccc2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223394","spectrum_index":11268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"V7CB4HWX8B","exact_mass":424.178,"inchikey":"BLZRQJYPLPCJTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.186,"smiles":"CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO","spectrum_id":"CCMSLIB00016223395","spectrum_index":11269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Hydroxytamoxifen","exact_mass":387.22,"inchikey":"TXUZVZSFRXZGTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.228,"smiles":"CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016223396","spectrum_index":11270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chlorbenzoxamine","exact_mass":434.213,"inchikey":"VEVSKUJZSMGTMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.221,"smiles":"Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1","spectrum_id":"CCMSLIB00016223397","spectrum_index":11271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone aceponate","exact_mass":460.246,"inchikey":"MFBMYAOAMQLLPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.254,"smiles":"CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016223398","spectrum_index":11272},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone aceponate","exact_mass":460.246,"inchikey":"MFBMYAOAMQLLPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.236,"smiles":"CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016223399","spectrum_index":11273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vercirnon","exact_mass":444.091,"inchikey":"JRWROCIMSDXGOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.099,"smiles":"CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016223400","spectrum_index":11274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SLx-4090","exact_mass":546.177,"inchikey":"AZUIUVJESCFSLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.185,"smiles":"COc1cccc(C(=O)Nc2cc3c(cc2)CN(C(=O)Oc2ccccc2)CC3)c1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223401","spectrum_index":11275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1223259","exact_mass":553.045,"inchikey":"OVNVZWSCIAIPJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.053,"smiles":"CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1","spectrum_id":"CCMSLIB00016223402","spectrum_index":11276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neldazosin","exact_mass":375.191,"inchikey":"IOSMPEJNAQZKJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.199,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)CC(C)O)CC3)nc2c1","spectrum_id":"CCMSLIB00016223403","spectrum_index":11277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picumeterol","exact_mass":425.163,"inchikey":"NUBLQEKABJXICM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.171,"smiles":"Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl","spectrum_id":"CCMSLIB00016223404","spectrum_index":11278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nirogacestat","exact_mass":489.328,"inchikey":"VFCRKLWBYMDAED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.336,"smiles":"CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1","spectrum_id":"CCMSLIB00016223405","spectrum_index":11279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"disopyramide","exact_mass":339.231,"inchikey":"UVTNFZQICZKOEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.239,"smiles":"CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C","spectrum_id":"CCMSLIB00016223406","spectrum_index":11280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TETRABENAZINE","exact_mass":317.2,"inchikey":"MKJIEFSOBYUXJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.207,"smiles":"COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21","spectrum_id":"CCMSLIB00016223407","spectrum_index":11281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10961204","exact_mass":314.211,"inchikey":"ZFSXOTZSYKNZRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.219,"smiles":"c1ccc(NC(=NC2=NCCCCCC2)N2CCOCC2)cc1","spectrum_id":"CCMSLIB00016223408","spectrum_index":11282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niravoline","exact_mass":379.191,"inchikey":"ZSDAQBWGAOKTSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.198,"smiles":"CN(C(=O)Cc1cc([N+](=O)[O-])ccc1)C1c2ccccc2CC1N1CCCC1","spectrum_id":"CCMSLIB00016223409","spectrum_index":11283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0152","exact_mass":498.242,"inchikey":"WZRFLSDVFPIXOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.25,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1","spectrum_id":"CCMSLIB00016223410","spectrum_index":11284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162740","exact_mass":416.186,"inchikey":"JABSICAMDSIJAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.193,"smiles":"CN(c1ccc(C=CCC(NC(=O)Cc2ccccc2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223411","spectrum_index":11285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brinazarone","exact_mass":392.247,"inchikey":"ZVRBFQSPBKYIAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.254,"smiles":"CC(C)c1c(C(=O)c2ccc(OCCCNC(C)(C)C)cc2)n2ccccc2c1","spectrum_id":"CCMSLIB00016223412","spectrum_index":11286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chlorbenzoxamine","exact_mass":434.213,"inchikey":"VEVSKUJZSMGTMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.221,"smiles":"Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1","spectrum_id":"CCMSLIB00016223413","spectrum_index":11287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vercirnon","exact_mass":444.091,"inchikey":"JRWROCIMSDXGOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.099,"smiles":"CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016223414","spectrum_index":11288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83364-03-8","exact_mass":354.993,"inchikey":"ZATDYQOGSPTLBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.001,"smiles":"CCn1c(-c2c(Cl)cc(O)cc2Cl)cc2c1cc(O)cc2Cl","spectrum_id":"CCMSLIB00016223415","spectrum_index":11289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxycodone","exact_mass":315.147,"inchikey":"BRUQQQPBMZOVGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.155,"smiles":"COc1c2OC3C(=O)CCC4(O)C5Cc(c2C34CCN5C)cc1","spectrum_id":"CCMSLIB00016223416","spectrum_index":11290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIIB021","exact_mass":318.1,"inchikey":"QULDDKSCVCJTPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.108,"smiles":"COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)ncc1C","spectrum_id":"CCMSLIB00016223417","spectrum_index":11291},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6792730","exact_mass":358.05,"inchikey":"WEOWIUDYMNVGLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.04,"smiles":"NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O","spectrum_id":"CCMSLIB00016223418","spectrum_index":11292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6792730","exact_mass":358.05,"inchikey":"WEOWIUDYMNVGLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.058,"smiles":"NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O","spectrum_id":"CCMSLIB00016223419","spectrum_index":11293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL148724","exact_mass":407.166,"inchikey":"AGRJUZPPATWGHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.174,"smiles":"COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016223420","spectrum_index":11294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1155419-89-8","exact_mass":442.19,"inchikey":"MIXIIJCBELCMCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.198,"smiles":"Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016223421","spectrum_index":11295},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"V7CB4HWX8B","exact_mass":424.178,"inchikey":"BLZRQJYPLPCJTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.168,"smiles":"CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO","spectrum_id":"CCMSLIB00016223422","spectrum_index":11296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"V7CB4HWX8B","exact_mass":424.178,"inchikey":"BLZRQJYPLPCJTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.186,"smiles":"CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO","spectrum_id":"CCMSLIB00016223423","spectrum_index":11297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Hydroxytamoxifen","exact_mass":387.22,"inchikey":"TXUZVZSFRXZGTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.228,"smiles":"CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016223424","spectrum_index":11298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone aceponate","exact_mass":460.246,"inchikey":"MFBMYAOAMQLLPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.254,"smiles":"CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016223425","spectrum_index":11299},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone aceponate","exact_mass":460.246,"inchikey":"MFBMYAOAMQLLPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.236,"smiles":"CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016223426","spectrum_index":11300},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SLx-4090","exact_mass":546.176,"inchikey":"AZUIUVJESCFSLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.166,"smiles":"COc1cccc(C(=O)Nc2cc3c(cc2)CN(C(=O)Oc2ccccc2)CC3)c1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223427","spectrum_index":11301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SLx-4090","exact_mass":546.177,"inchikey":"AZUIUVJESCFSLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.184,"smiles":"COc1cccc(C(=O)Nc2cc3c(cc2)CN(C(=O)Oc2ccccc2)CC3)c1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223428","spectrum_index":11302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1223259","exact_mass":553.045,"inchikey":"OVNVZWSCIAIPJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.053,"smiles":"CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1","spectrum_id":"CCMSLIB00016223429","spectrum_index":11303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"disopyramide","exact_mass":339.231,"inchikey":"UVTNFZQICZKOEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.239,"smiles":"CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C","spectrum_id":"CCMSLIB00016223430","spectrum_index":11304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10961204","exact_mass":314.211,"inchikey":"ZFSXOTZSYKNZRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.219,"smiles":"c1ccc(NC(=NC2=NCCCCCC2)N2CCOCC2)cc1","spectrum_id":"CCMSLIB00016223431","spectrum_index":11305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niravoline","exact_mass":379.19,"inchikey":"ZSDAQBWGAOKTSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.198,"smiles":"CN(C(=O)Cc1cc([N+](=O)[O-])ccc1)C1c2ccccc2CC1N1CCCC1","spectrum_id":"CCMSLIB00016223432","spectrum_index":11306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162740","exact_mass":416.186,"inchikey":"JABSICAMDSIJAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.194,"smiles":"CN(c1ccc(C=CCC(NC(=O)Cc2ccccc2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223433","spectrum_index":11307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brinazarone","exact_mass":392.247,"inchikey":"ZVRBFQSPBKYIAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.255,"smiles":"CC(C)c1c(C(=O)c2ccc(OCCCNC(C)(C)C)cc2)n2ccccc2c1","spectrum_id":"CCMSLIB00016223434","spectrum_index":11308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chlorbenzoxamine","exact_mass":434.213,"inchikey":"VEVSKUJZSMGTMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.221,"smiles":"Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1","spectrum_id":"CCMSLIB00016223435","spectrum_index":11309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vercirnon","exact_mass":444.092,"inchikey":"JRWROCIMSDXGOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.099,"smiles":"CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016223436","spectrum_index":11310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83364-03-8","exact_mass":354.992,"inchikey":"ZATDYQOGSPTLBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.0,"smiles":"CCn1c(-c2c(Cl)cc(O)cc2Cl)cc2c1cc(O)cc2Cl","spectrum_id":"CCMSLIB00016223437","spectrum_index":11311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxycodone","exact_mass":315.147,"inchikey":"BRUQQQPBMZOVGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.155,"smiles":"COc1c2OC3C(=O)CCC4(O)C5Cc(c2C34CCN5C)cc1","spectrum_id":"CCMSLIB00016223438","spectrum_index":11312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neldazosin","exact_mass":375.191,"inchikey":"IOSMPEJNAQZKJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.199,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)CC(C)O)CC3)nc2c1","spectrum_id":"CCMSLIB00016223439","spectrum_index":11313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Picumeterol","exact_mass":425.164,"inchikey":"NUBLQEKABJXICM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.172,"smiles":"Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl","spectrum_id":"CCMSLIB00016223440","spectrum_index":11314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIIB021","exact_mass":318.1,"inchikey":"QULDDKSCVCJTPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.107,"smiles":"COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)ncc1C","spectrum_id":"CCMSLIB00016223441","spectrum_index":11315},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nirogacestat","exact_mass":489.328,"inchikey":"VFCRKLWBYMDAED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.318,"smiles":"CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1","spectrum_id":"CCMSLIB00016223442","spectrum_index":11316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nirogacestat","exact_mass":489.328,"inchikey":"VFCRKLWBYMDAED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.336,"smiles":"CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1","spectrum_id":"CCMSLIB00016223443","spectrum_index":11317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6792730","exact_mass":358.05,"inchikey":"WEOWIUDYMNVGLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.058,"smiles":"NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O","spectrum_id":"CCMSLIB00016223444","spectrum_index":11318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL148724","exact_mass":407.166,"inchikey":"AGRJUZPPATWGHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.174,"smiles":"COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016223445","spectrum_index":11319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1155419-89-8","exact_mass":442.19,"inchikey":"MIXIIJCBELCMCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.198,"smiles":"Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016223446","spectrum_index":11320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0152","exact_mass":498.242,"inchikey":"WZRFLSDVFPIXOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.25,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1","spectrum_id":"CCMSLIB00016223447","spectrum_index":11321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"V7CB4HWX8B","exact_mass":424.178,"inchikey":"BLZRQJYPLPCJTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.186,"smiles":"CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO","spectrum_id":"CCMSLIB00016223448","spectrum_index":11322},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"V7CB4HWX8B","exact_mass":424.178,"inchikey":"BLZRQJYPLPCJTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.168,"smiles":"CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO","spectrum_id":"CCMSLIB00016223449","spectrum_index":11323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Hydroxytamoxifen","exact_mass":387.221,"inchikey":"TXUZVZSFRXZGTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.229,"smiles":"CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016223450","spectrum_index":11324},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone aceponate","exact_mass":460.246,"inchikey":"MFBMYAOAMQLLPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.236,"smiles":"CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016223451","spectrum_index":11325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydrocortisone aceponate","exact_mass":460.246,"inchikey":"MFBMYAOAMQLLPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.254,"smiles":"CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016223452","spectrum_index":11326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SLx-4090","exact_mass":546.177,"inchikey":"AZUIUVJESCFSLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.185,"smiles":"COc1cccc(C(=O)Nc2cc3c(cc2)CN(C(=O)Oc2ccccc2)CC3)c1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223453","spectrum_index":11327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1223259","exact_mass":553.045,"inchikey":"OVNVZWSCIAIPJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.053,"smiles":"CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1","spectrum_id":"CCMSLIB00016223454","spectrum_index":11328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucumolol","exact_mass":305.163,"inchikey":"CIJVBYRUFLGDHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.171,"smiles":"Cc1c2ccc(=O)oc2c(OCC(O)CNC(C)(C)C)cc1","spectrum_id":"CCMSLIB00016223455","spectrum_index":11329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tubulozole","exact_mass":507.079,"inchikey":"OGPIBXIQNMQSPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.086,"smiles":"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3c(Cl)cc(Cl)cc3)O2)cc1","spectrum_id":"CCMSLIB00016223456","spectrum_index":11330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sertaconazole","exact_mass":435.997,"inchikey":"JLGKQTAYUIMGRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.005,"smiles":"Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1","spectrum_id":"CCMSLIB00016223457","spectrum_index":11331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOPANOIC ACID","exact_mass":570.8,"inchikey":"OIRFJRBSRORBCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.807,"smiles":"CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O","spectrum_id":"CCMSLIB00016223458","spectrum_index":11332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LOXORIBINE","exact_mass":339.118,"inchikey":"VDCRFBBZFHHYGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.126,"smiles":"C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2","spectrum_id":"CCMSLIB00016223459","spectrum_index":11333},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LOXORIBINE","exact_mass":339.118,"inchikey":"VDCRFBBZFHHYGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.108,"smiles":"C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2","spectrum_id":"CCMSLIB00016223460","spectrum_index":11334},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aztreonam","exact_mass":435.052,"inchikey":"WZPBZJONDBGPKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.041,"smiles":"CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O","spectrum_id":"CCMSLIB00016223461","spectrum_index":11335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naltrexone","exact_mass":341.163,"inchikey":"DQCKKXVULJGBQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.171,"smiles":"O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016223463","spectrum_index":11336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Roxifiban","exact_mass":447.212,"inchikey":"IRAXRQFCCSHQDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.22,"smiles":"CCCCOC(=O)NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC","spectrum_id":"CCMSLIB00016223464","spectrum_index":11337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTP-4819","exact_mass":359.184,"inchikey":"ICULFJDHZQTNRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.192,"smiles":"O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00016223465","spectrum_index":11338},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTP-4819","exact_mass":359.184,"inchikey":"ICULFJDHZQTNRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.174,"smiles":"O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00016223466","spectrum_index":11339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"azelastine","exact_mass":381.161,"inchikey":"MBUVEWMHONZEQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.169,"smiles":"CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016223467","spectrum_index":11340},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin","exact_mass":450.236,"inchikey":"GSINGUMRKGRYJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.226,"smiles":"Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C","spectrum_id":"CCMSLIB00016223468","spectrum_index":11341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin","exact_mass":450.236,"inchikey":"GSINGUMRKGRYJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.244,"smiles":"Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C","spectrum_id":"CCMSLIB00016223469","spectrum_index":11342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vapendavir","exact_mass":382.201,"inchikey":"DKSVBVKHUICELN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.209,"smiles":"CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2","spectrum_id":"CCMSLIB00016223472","spectrum_index":11343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162749","exact_mass":436.131,"inchikey":"UVRQUYCEOIBPPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.138,"smiles":"CN(c1ccc(C=CCC(NC(=O)c2ccccc2Cl)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223473","spectrum_index":11344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Endoxifen","exact_mass":373.205,"inchikey":"MHJBZVSGOZTKRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.212,"smiles":"CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016223474","spectrum_index":11345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonabersat","exact_mass":391.099,"inchikey":"XLIIRNOPGJTBJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.106,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016223475","spectrum_index":11346},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA1343","exact_mass":402.079,"inchikey":"CNSIELLVDSSIAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.068,"smiles":"O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223476","spectrum_index":11347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolvaptan","exact_mass":448.155,"inchikey":"GYHCTFXIZSNGJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.163,"smiles":"Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016223477","spectrum_index":11348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"suxibuzone","exact_mass":438.186,"inchikey":"ONWXNHPOAGOMTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.194,"smiles":"CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016223478","spectrum_index":11349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sumatriptan","exact_mass":295.136,"inchikey":"KQKPFRSPSRPDEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.143,"smiles":"CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C","spectrum_id":"CCMSLIB00016223479","spectrum_index":11350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucumolol","exact_mass":305.163,"inchikey":"CIJVBYRUFLGDHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.171,"smiles":"Cc1c2ccc(=O)oc2c(OCC(O)CNC(C)(C)C)cc1","spectrum_id":"CCMSLIB00016223480","spectrum_index":11351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vapendavir","exact_mass":382.201,"inchikey":"DKSVBVKHUICELN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.209,"smiles":"CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2","spectrum_id":"CCMSLIB00016223481","spectrum_index":11352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162749","exact_mass":436.131,"inchikey":"UVRQUYCEOIBPPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.139,"smiles":"CN(c1ccc(C=CCC(NC(=O)c2ccccc2Cl)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223482","spectrum_index":11353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tubulozole","exact_mass":507.079,"inchikey":"OGPIBXIQNMQSPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.086,"smiles":"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3c(Cl)cc(Cl)cc3)O2)cc1","spectrum_id":"CCMSLIB00016223483","spectrum_index":11354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sertaconazole","exact_mass":435.997,"inchikey":"JLGKQTAYUIMGRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.005,"smiles":"Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1","spectrum_id":"CCMSLIB00016223484","spectrum_index":11355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOPANOIC ACID","exact_mass":570.8,"inchikey":"OIRFJRBSRORBCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.808,"smiles":"CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O","spectrum_id":"CCMSLIB00016223485","spectrum_index":11356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LOXORIBINE","exact_mass":339.118,"inchikey":"VDCRFBBZFHHYGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.126,"smiles":"C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2","spectrum_id":"CCMSLIB00016223486","spectrum_index":11357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naltrexone","exact_mass":341.163,"inchikey":"DQCKKXVULJGBQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.171,"smiles":"O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016223487","spectrum_index":11358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Roxifiban","exact_mass":447.212,"inchikey":"IRAXRQFCCSHQDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.22,"smiles":"CCCCOC(=O)NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC","spectrum_id":"CCMSLIB00016223488","spectrum_index":11359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTP-4819","exact_mass":359.185,"inchikey":"ICULFJDHZQTNRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.192,"smiles":"O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00016223489","spectrum_index":11360},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTP-4819","exact_mass":359.185,"inchikey":"ICULFJDHZQTNRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.174,"smiles":"O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00016223490","spectrum_index":11361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"azelastine","exact_mass":381.161,"inchikey":"MBUVEWMHONZEQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.169,"smiles":"CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016223491","spectrum_index":11362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin","exact_mass":450.237,"inchikey":"GSINGUMRKGRYJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.244,"smiles":"Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C","spectrum_id":"CCMSLIB00016223492","spectrum_index":11363},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin","exact_mass":450.237,"inchikey":"GSINGUMRKGRYJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.226,"smiles":"Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C","spectrum_id":"CCMSLIB00016223493","spectrum_index":11364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonabersat","exact_mass":391.099,"inchikey":"XLIIRNOPGJTBJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.106,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016223494","spectrum_index":11365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA1343","exact_mass":402.078,"inchikey":"CNSIELLVDSSIAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.086,"smiles":"O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223495","spectrum_index":11366},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA1343","exact_mass":402.078,"inchikey":"CNSIELLVDSSIAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.068,"smiles":"O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223496","spectrum_index":11367},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolvaptan","exact_mass":448.155,"inchikey":"GYHCTFXIZSNGJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.145,"smiles":"Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016223497","spectrum_index":11368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolvaptan","exact_mass":448.155,"inchikey":"GYHCTFXIZSNGJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.163,"smiles":"Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016223498","spectrum_index":11369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beclomethasone","exact_mass":408.175,"inchikey":"NBMKJKDGKREAPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.183,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016223499","spectrum_index":11370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sumatriptan","exact_mass":295.136,"inchikey":"KQKPFRSPSRPDEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.144,"smiles":"CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C","spectrum_id":"CCMSLIB00016223500","spectrum_index":11371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162749","exact_mass":436.13,"inchikey":"UVRQUYCEOIBPPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.138,"smiles":"CN(c1ccc(C=CCC(NC(=O)c2ccccc2Cl)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016223501","spectrum_index":11372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sertaconazole","exact_mass":435.997,"inchikey":"JLGKQTAYUIMGRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.005,"smiles":"Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1","spectrum_id":"CCMSLIB00016223502","spectrum_index":11373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IOPANOIC ACID","exact_mass":570.799,"inchikey":"OIRFJRBSRORBCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.807,"smiles":"CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O","spectrum_id":"CCMSLIB00016223503","spectrum_index":11374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LOXORIBINE","exact_mass":339.118,"inchikey":"VDCRFBBZFHHYGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.126,"smiles":"C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2","spectrum_id":"CCMSLIB00016223504","spectrum_index":11375},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naltrexone","exact_mass":341.163,"inchikey":"DQCKKXVULJGBQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.153,"smiles":"O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016223506","spectrum_index":11376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naltrexone","exact_mass":341.163,"inchikey":"DQCKKXVULJGBQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.171,"smiles":"O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016223507","spectrum_index":11377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bucumolol","exact_mass":305.163,"inchikey":"CIJVBYRUFLGDHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.17,"smiles":"Cc1c2ccc(=O)oc2c(OCC(O)CNC(C)(C)C)cc1","spectrum_id":"CCMSLIB00016223509","spectrum_index":11378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Roxifiban","exact_mass":447.212,"inchikey":"IRAXRQFCCSHQDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.22,"smiles":"CCCCOC(=O)NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC","spectrum_id":"CCMSLIB00016223510","spectrum_index":11379},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JTP-4819","exact_mass":359.184,"inchikey":"ICULFJDHZQTNRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.174,"smiles":"O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00016223511","spectrum_index":11380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"azelastine","exact_mass":381.161,"inchikey":"MBUVEWMHONZEQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.169,"smiles":"CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016223512","spectrum_index":11381},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin","exact_mass":450.236,"inchikey":"GSINGUMRKGRYJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.226,"smiles":"Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C","spectrum_id":"CCMSLIB00016223513","spectrum_index":11382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin","exact_mass":450.236,"inchikey":"GSINGUMRKGRYJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.244,"smiles":"Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C","spectrum_id":"CCMSLIB00016223514","spectrum_index":11383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vapendavir","exact_mass":382.201,"inchikey":"DKSVBVKHUICELN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.209,"smiles":"CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2","spectrum_id":"CCMSLIB00016223515","spectrum_index":11384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Endoxifen","exact_mass":373.205,"inchikey":"MHJBZVSGOZTKRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.213,"smiles":"CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1","spectrum_id":"CCMSLIB00016223517","spectrum_index":11385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tonabersat","exact_mass":391.098,"inchikey":"XLIIRNOPGJTBJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.106,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1","spectrum_id":"CCMSLIB00016223518","spectrum_index":11386},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA1343","exact_mass":402.078,"inchikey":"CNSIELLVDSSIAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.068,"smiles":"O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223520","spectrum_index":11387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PA1343","exact_mass":402.078,"inchikey":"CNSIELLVDSSIAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.086,"smiles":"O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223521","spectrum_index":11388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tubulozole","exact_mass":507.079,"inchikey":"OGPIBXIQNMQSPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.087,"smiles":"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3c(Cl)cc(Cl)cc3)O2)cc1","spectrum_id":"CCMSLIB00016223522","spectrum_index":11389},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tubulozole","exact_mass":507.079,"inchikey":"OGPIBXIQNMQSPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.069,"smiles":"CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3c(Cl)cc(Cl)cc3)O2)cc1","spectrum_id":"CCMSLIB00016223523","spectrum_index":11390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolvaptan","exact_mass":448.154,"inchikey":"GYHCTFXIZSNGJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.162,"smiles":"Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1","spectrum_id":"CCMSLIB00016223525","spectrum_index":11391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"suxibuzone","exact_mass":438.187,"inchikey":"ONWXNHPOAGOMTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.194,"smiles":"CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016223526","spectrum_index":11392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beclomethasone","exact_mass":408.176,"inchikey":"NBMKJKDGKREAPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.184,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016223527","spectrum_index":11393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nolatrexed dihydrochloride","exact_mass":284.073,"inchikey":"XHWRWCSCBDLOLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.081,"smiles":"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016223528","spectrum_index":11394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"95092-22-1","exact_mass":442.247,"inchikey":"JMBHTDWNBUZRFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.255,"smiles":"COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C2=O)cc1","spectrum_id":"CCMSLIB00016223529","spectrum_index":11395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilansetron","exact_mass":319.169,"inchikey":"NCNFDKWULDWJDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.177,"smiles":"Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3","spectrum_id":"CCMSLIB00016223530","spectrum_index":11396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diperdipine","exact_mass":457.222,"inchikey":"LBSRZVRITCRLIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.229,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016223531","spectrum_index":11397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cebranopadol","exact_mass":378.21,"inchikey":"CSMVOZKEWSOFER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.218,"smiles":"CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016223532","spectrum_index":11398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxyphenbutazone","exact_mass":324.148,"inchikey":"HFHZKZSRXITVMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.156,"smiles":"CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O","spectrum_id":"CCMSLIB00016223533","spectrum_index":11399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150013-70-0","exact_mass":329.214,"inchikey":"XBGWTWPYCTZIIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.222,"smiles":"C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1","spectrum_id":"CCMSLIB00016223534","spectrum_index":11400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nimesulide","exact_mass":308.047,"inchikey":"HYWYRSMBCFDLJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.055,"smiles":"CS(=O)(=O)Nc1c(Oc2ccccc2)cc([N+](=O)[O-])cc1","spectrum_id":"CCMSLIB00016223535","spectrum_index":11401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Osutidine","exact_mass":456.15,"inchikey":"GZPOYVTZKHVRHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.158,"smiles":"CNCc1ccc(CSCCNC(=NCC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1","spectrum_id":"CCMSLIB00016223536","spectrum_index":11402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CC-401","exact_mass":388.202,"inchikey":"XDJCLCLBSGGNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.21,"smiles":"c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1","spectrum_id":"CCMSLIB00016223537","spectrum_index":11403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(4R,5S,6S,7R,9R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-D-erythro-hexopyranoside","exact_mass":597.351,"inchikey":"WGUJDBLMJBJUQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.359,"smiles":"CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CO","spectrum_id":"CCMSLIB00016223538","spectrum_index":11404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone","exact_mass":394.179,"inchikey":"GFNANZIMVAIWHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.187,"smiles":"CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F","spectrum_id":"CCMSLIB00016223539","spectrum_index":11405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-771688","exact_mass":557.245,"inchikey":"FFXFCSQUTLDLAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.253,"smiles":"COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016223540","spectrum_index":11406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"betamethasone","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.208,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016223541","spectrum_index":11407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8028409","exact_mass":597.223,"inchikey":"CZDGBCPZABMRBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.231,"smiles":"CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncc(N)cc1)C(=O)N1CCC(=C(F)F)CC1","spectrum_id":"CCMSLIB00016223542","spectrum_index":11408},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8028409","exact_mass":597.223,"inchikey":"CZDGBCPZABMRBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":620.213,"smiles":"CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncc(N)cc1)C(=O)N1CCC(=C(F)F)CC1","spectrum_id":"CCMSLIB00016223543","spectrum_index":11409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-UR3U6PEG4B","exact_mass":571.177,"inchikey":"AYXYFVWLDFTBIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.184,"smiles":"COc1c(S(N)(=O)=O)cc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1","spectrum_id":"CCMSLIB00016223544","spectrum_index":11410},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5324","exact_mass":434.268,"inchikey":"NQZTZGNLFLQHKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.258,"smiles":"CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC","spectrum_id":"CCMSLIB00016223545","spectrum_index":11411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5324","exact_mass":434.268,"inchikey":"NQZTZGNLFLQHKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.276,"smiles":"CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC","spectrum_id":"CCMSLIB00016223546","spectrum_index":11412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcium channel-modulator-1","exact_mass":578.068,"inchikey":"LNYDIZPHIUSZBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.076,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016223547","spectrum_index":11413},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcium channel-modulator-1","exact_mass":578.067,"inchikey":"LNYDIZPHIUSZBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.057,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016223548","spectrum_index":11414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Osutidine","exact_mass":456.149,"inchikey":"GZPOYVTZKHVRHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.157,"smiles":"CNCc1ccc(CSCCNC(=NCC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1","spectrum_id":"CCMSLIB00016223549","spectrum_index":11415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nolatrexed dihydrochloride","exact_mass":284.074,"inchikey":"XHWRWCSCBDLOLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.081,"smiles":"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016223550","spectrum_index":11416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(4R,5S,6S,7R,9R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-D-erythro-hexopyranoside","exact_mass":597.35,"inchikey":"WGUJDBLMJBJUQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.358,"smiles":"CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CO","spectrum_id":"CCMSLIB00016223551","spectrum_index":11417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"95092-22-1","exact_mass":442.247,"inchikey":"JMBHTDWNBUZRFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.255,"smiles":"COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C2=O)cc1","spectrum_id":"CCMSLIB00016223552","spectrum_index":11418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilansetron","exact_mass":319.169,"inchikey":"NCNFDKWULDWJDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.177,"smiles":"Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3","spectrum_id":"CCMSLIB00016223553","spectrum_index":11419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-771688","exact_mass":557.246,"inchikey":"FFXFCSQUTLDLAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.253,"smiles":"COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016223554","spectrum_index":11420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diperdipine","exact_mass":457.222,"inchikey":"LBSRZVRITCRLIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.23,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016223555","spectrum_index":11421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8028409","exact_mass":597.223,"inchikey":"CZDGBCPZABMRBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.231,"smiles":"CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncc(N)cc1)C(=O)N1CCC(=C(F)F)CC1","spectrum_id":"CCMSLIB00016223556","spectrum_index":11422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5324","exact_mass":434.269,"inchikey":"NQZTZGNLFLQHKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.277,"smiles":"CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC","spectrum_id":"CCMSLIB00016223557","spectrum_index":11423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cebranopadol","exact_mass":378.21,"inchikey":"CSMVOZKEWSOFER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.218,"smiles":"CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016223558","spectrum_index":11424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150013-70-0","exact_mass":329.214,"inchikey":"XBGWTWPYCTZIIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.222,"smiles":"C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1","spectrum_id":"CCMSLIB00016223559","spectrum_index":11425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NAPROXEN ETEMESIL","exact_mass":336.098,"inchikey":"JGBUBSOKFSVXKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.105,"smiles":"COc1cc2c(cc1)cc(C(C)C(=O)OCCS(C)(=O)=O)cc2","spectrum_id":"CCMSLIB00016223560","spectrum_index":11426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CC-401","exact_mass":388.201,"inchikey":"XDJCLCLBSGGNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.209,"smiles":"c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1","spectrum_id":"CCMSLIB00016223561","spectrum_index":11427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone","exact_mass":394.179,"inchikey":"GFNANZIMVAIWHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.187,"smiles":"CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F","spectrum_id":"CCMSLIB00016223562","spectrum_index":11428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"betamethasone","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.208,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016223563","spectrum_index":11429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-UR3U6PEG4B","exact_mass":571.177,"inchikey":"AYXYFVWLDFTBIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.185,"smiles":"COc1c(S(N)(=O)=O)cc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1","spectrum_id":"CCMSLIB00016223564","spectrum_index":11430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160831","exact_mass":376.054,"inchikey":"LPQYHWIMVZQIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.061,"smiles":"Cc1ccc(S(=O)(=O)CC(CC#Cc2ccc(Cl)cc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016223565","spectrum_index":11431},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcium channel-modulator-1","exact_mass":578.068,"inchikey":"LNYDIZPHIUSZBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.058,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016223566","spectrum_index":11432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcium channel-modulator-1","exact_mass":578.068,"inchikey":"LNYDIZPHIUSZBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.076,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016223567","spectrum_index":11433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Osutidine","exact_mass":456.15,"inchikey":"GZPOYVTZKHVRHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.158,"smiles":"CNCc1ccc(CSCCNC(=NCC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1","spectrum_id":"CCMSLIB00016223568","spectrum_index":11434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nolatrexed dihydrochloride","exact_mass":284.074,"inchikey":"XHWRWCSCBDLOLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.082,"smiles":"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016223569","spectrum_index":11435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CC-401","exact_mass":388.201,"inchikey":"XDJCLCLBSGGNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.209,"smiles":"c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1","spectrum_id":"CCMSLIB00016223570","spectrum_index":11436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"95092-22-1","exact_mass":442.247,"inchikey":"JMBHTDWNBUZRFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.255,"smiles":"COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C2=O)cc1","spectrum_id":"CCMSLIB00016223571","spectrum_index":11437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-771688","exact_mass":557.246,"inchikey":"FFXFCSQUTLDLAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.253,"smiles":"COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016223572","spectrum_index":11438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diperdipine","exact_mass":457.222,"inchikey":"LBSRZVRITCRLIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.23,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016223573","spectrum_index":11439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cebranopadol","exact_mass":378.211,"inchikey":"CSMVOZKEWSOFER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.219,"smiles":"CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016223574","spectrum_index":11440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxyphenbutazone","exact_mass":324.147,"inchikey":"HFHZKZSRXITVMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.155,"smiles":"CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O","spectrum_id":"CCMSLIB00016223575","spectrum_index":11441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"150013-70-0","exact_mass":329.215,"inchikey":"XBGWTWPYCTZIIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.222,"smiles":"C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1","spectrum_id":"CCMSLIB00016223576","spectrum_index":11442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(4R,5S,6S,7R,9R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-D-erythro-hexopyranoside","exact_mass":597.351,"inchikey":"WGUJDBLMJBJUQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.359,"smiles":"CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CO","spectrum_id":"CCMSLIB00016223577","spectrum_index":11443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone","exact_mass":394.179,"inchikey":"GFNANZIMVAIWHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.187,"smiles":"CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F","spectrum_id":"CCMSLIB00016223578","spectrum_index":11444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"betamethasone","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.208,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016223579","spectrum_index":11445},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8028409","exact_mass":597.221,"inchikey":"CZDGBCPZABMRBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":620.211,"smiles":"CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncc(N)cc1)C(=O)N1CCC(=C(F)F)CC1","spectrum_id":"CCMSLIB00016223580","spectrum_index":11446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8028409","exact_mass":597.221,"inchikey":"CZDGBCPZABMRBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.229,"smiles":"CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncc(N)cc1)C(=O)N1CCC(=C(F)F)CC1","spectrum_id":"CCMSLIB00016223581","spectrum_index":11447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-UR3U6PEG4B","exact_mass":571.177,"inchikey":"AYXYFVWLDFTBIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.185,"smiles":"COc1c(S(N)(=O)=O)cc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1","spectrum_id":"CCMSLIB00016223582","spectrum_index":11448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5324","exact_mass":434.269,"inchikey":"NQZTZGNLFLQHKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.277,"smiles":"CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC","spectrum_id":"CCMSLIB00016223583","spectrum_index":11449},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5324","exact_mass":434.269,"inchikey":"NQZTZGNLFLQHKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.259,"smiles":"CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC","spectrum_id":"CCMSLIB00016223584","spectrum_index":11450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NAPROXEN ETEMESIL","exact_mass":336.098,"inchikey":"JGBUBSOKFSVXKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.106,"smiles":"COc1cc2c(cc1)cc(C(C)C(=O)OCCS(C)(=O)=O)cc2","spectrum_id":"CCMSLIB00016223585","spectrum_index":11451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcium channel-modulator-1","exact_mass":578.069,"inchikey":"LNYDIZPHIUSZBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.076,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016223586","spectrum_index":11452},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calcium channel-modulator-1","exact_mass":578.069,"inchikey":"LNYDIZPHIUSZBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.058,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016223587","spectrum_index":11453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"spaglumic acid","exact_mass":304.091,"inchikey":"OPVPGKGADVGKTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.098,"smiles":"CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016223588","spectrum_index":11454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL26788664","exact_mass":423.143,"inchikey":"PYPHMWDHLNOTRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.151,"smiles":"N=C(N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCCC(=O)O)o3)ccc2c1","spectrum_id":"CCMSLIB00016223589","spectrum_index":11455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Transcainide","exact_mass":373.273,"inchikey":"MFKCGXDCHAFQQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.281,"smiles":"Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016223590","spectrum_index":11456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1305","exact_mass":434.233,"inchikey":"BLLNYXOLLAVTRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.241,"smiles":"CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3c(F)cc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016223591","spectrum_index":11457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOQUIZIL","exact_mass":390.191,"inchikey":"YRTMGQYDLITGNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.198,"smiles":"COc1c(OC)cc2c(N3CCN(C(=O)OCC(C)(C)O)CC3)ncnc2c1","spectrum_id":"CCMSLIB00016223592","spectrum_index":11458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04634817","exact_mass":511.278,"inchikey":"MCRWZBYTLVCCJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.286,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1","spectrum_id":"CCMSLIB00016223593","spectrum_index":11459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L005376","exact_mass":295.193,"inchikey":"FIRFZYNEZAFKPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.201,"smiles":"CN(CCc1ccccc1)CC1CCCc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016223594","spectrum_index":11460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofedanol","exact_mass":289.124,"inchikey":"WRCHFMBCVFFYEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.131,"smiles":"CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl","spectrum_id":"CCMSLIB00016223595","spectrum_index":11461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-220","exact_mass":552.287,"inchikey":"ASSJTMUEFHUKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.295,"smiles":"CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1","spectrum_id":"CCMSLIB00016223596","spectrum_index":11462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acalisib","exact_mass":401.14,"inchikey":"DOCINCLJNAXZQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.148,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016223597","spectrum_index":11463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vofopitant","exact_mass":432.189,"inchikey":"XILNRORTJVDYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.197,"smiles":"COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223598","spectrum_index":11464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vinpocetine","exact_mass":350.2,"inchikey":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41","spectrum_id":"CCMSLIB00016223599","spectrum_index":11465},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefuroxime axetil","exact_mass":510.106,"inchikey":"KEJCWVGMRLCZQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.14,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1","spectrum_id":"CCMSLIB00016223600","spectrum_index":11466},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefuroxime axetil","exact_mass":510.106,"inchikey":"KEJCWVGMRLCZQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.07,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1","spectrum_id":"CCMSLIB00016223601","spectrum_index":11467},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefuroxime axetil","exact_mass":510.106,"inchikey":"KEJCWVGMRLCZQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.096,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1","spectrum_id":"CCMSLIB00016223602","spectrum_index":11468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162786","exact_mass":429.217,"inchikey":"HBVZOSCPVZEWOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.225,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016223603","spectrum_index":11469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Febantel","exact_mass":446.126,"inchikey":"HMCCXLBXIJMERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.134,"smiles":"COCC(=O)Nc1c(NC(=NC(=O)OC)NC(=O)OC)ccc(Sc2ccccc2)c1","spectrum_id":"CCMSLIB00016223604","spectrum_index":11470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"spaglumic acid","exact_mass":304.089,"inchikey":"OPVPGKGADVGKTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.097,"smiles":"CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016223605","spectrum_index":11471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL26788664","exact_mass":423.143,"inchikey":"PYPHMWDHLNOTRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.15,"smiles":"N=C(N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCCC(=O)O)o3)ccc2c1","spectrum_id":"CCMSLIB00016223606","spectrum_index":11472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOQUIZIL","exact_mass":390.191,"inchikey":"YRTMGQYDLITGNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.198,"smiles":"COc1c(OC)cc2c(N3CCN(C(=O)OCC(C)(C)O)CC3)ncnc2c1","spectrum_id":"CCMSLIB00016223607","spectrum_index":11473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Transcainide","exact_mass":373.273,"inchikey":"MFKCGXDCHAFQQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.281,"smiles":"Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016223608","spectrum_index":11474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L005376","exact_mass":295.193,"inchikey":"FIRFZYNEZAFKPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.201,"smiles":"CN(CCc1ccccc1)CC1CCCc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016223609","spectrum_index":11475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofedanol","exact_mass":289.123,"inchikey":"WRCHFMBCVFFYEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.131,"smiles":"CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl","spectrum_id":"CCMSLIB00016223610","spectrum_index":11476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-220","exact_mass":552.286,"inchikey":"ASSJTMUEFHUKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.294,"smiles":"CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1","spectrum_id":"CCMSLIB00016223611","spectrum_index":11477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"afloqualone","exact_mass":283.112,"inchikey":"VDOSWXIDETXFET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.119,"smiles":"Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O","spectrum_id":"CCMSLIB00016223612","spectrum_index":11478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vofopitant","exact_mass":432.189,"inchikey":"XILNRORTJVDYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.197,"smiles":"COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223613","spectrum_index":11479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1305","exact_mass":434.233,"inchikey":"BLLNYXOLLAVTRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.241,"smiles":"CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3c(F)cc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016223614","spectrum_index":11480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vinpocetine","exact_mass":350.2,"inchikey":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41","spectrum_id":"CCMSLIB00016223615","spectrum_index":11481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162786","exact_mass":429.217,"inchikey":"HBVZOSCPVZEWOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.225,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016223616","spectrum_index":11482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04634817","exact_mass":511.277,"inchikey":"MCRWZBYTLVCCJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.285,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1","spectrum_id":"CCMSLIB00016223617","spectrum_index":11483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acalisib","exact_mass":401.14,"inchikey":"DOCINCLJNAXZQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.148,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016223618","spectrum_index":11484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Febantel","exact_mass":446.127,"inchikey":"HMCCXLBXIJMERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.134,"smiles":"COCC(=O)Nc1c(NC(=NC(=O)OC)NC(=O)OC)ccc(Sc2ccccc2)c1","spectrum_id":"CCMSLIB00016223619","spectrum_index":11485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL26788664","exact_mass":423.144,"inchikey":"PYPHMWDHLNOTRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.151,"smiles":"N=C(N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCCC(=O)O)o3)ccc2c1","spectrum_id":"CCMSLIB00016223620","spectrum_index":11486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOQUIZIL","exact_mass":390.191,"inchikey":"YRTMGQYDLITGNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.199,"smiles":"COc1c(OC)cc2c(N3CCN(C(=O)OCC(C)(C)O)CC3)ncnc2c1","spectrum_id":"CCMSLIB00016223621","spectrum_index":11487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L005376","exact_mass":295.194,"inchikey":"FIRFZYNEZAFKPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"CN(CCc1ccccc1)CC1CCCc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016223622","spectrum_index":11488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofedanol","exact_mass":289.124,"inchikey":"WRCHFMBCVFFYEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.131,"smiles":"CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl","spectrum_id":"CCMSLIB00016223623","spectrum_index":11489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-220","exact_mass":552.288,"inchikey":"ASSJTMUEFHUKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.295,"smiles":"CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1","spectrum_id":"CCMSLIB00016223624","spectrum_index":11490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vofopitant","exact_mass":432.189,"inchikey":"XILNRORTJVDYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.197,"smiles":"COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016223625","spectrum_index":11491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vinpocetine","exact_mass":350.201,"inchikey":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.208,"smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41","spectrum_id":"CCMSLIB00016223626","spectrum_index":11492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"spaglumic acid","exact_mass":304.091,"inchikey":"OPVPGKGADVGKTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.099,"smiles":"CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016223627","spectrum_index":11493},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"spaglumic acid","exact_mass":304.091,"inchikey":"OPVPGKGADVGKTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.081,"smiles":"CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016223628","spectrum_index":11494},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Transcainide","exact_mass":373.274,"inchikey":"MFKCGXDCHAFQQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.264,"smiles":"Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016223629","spectrum_index":11495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Transcainide","exact_mass":373.274,"inchikey":"MFKCGXDCHAFQQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.282,"smiles":"Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016223630","spectrum_index":11496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04634817","exact_mass":511.277,"inchikey":"MCRWZBYTLVCCJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.285,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1","spectrum_id":"CCMSLIB00016223631","spectrum_index":11497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acalisib","exact_mass":401.141,"inchikey":"DOCINCLJNAXZQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.148,"smiles":"CC(Nc1c2[nH]cnc2ncn1)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1","spectrum_id":"CCMSLIB00016223632","spectrum_index":11498},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1305","exact_mass":434.233,"inchikey":"BLLNYXOLLAVTRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.223,"smiles":"CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3c(F)cc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016223633","spectrum_index":11499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1305","exact_mass":434.233,"inchikey":"BLLNYXOLLAVTRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.241,"smiles":"CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3c(F)cc(C#N)cc3)CC(C1)O2","spectrum_id":"CCMSLIB00016223634","spectrum_index":11500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162786","exact_mass":429.217,"inchikey":"HBVZOSCPVZEWOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.225,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016223635","spectrum_index":11501},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Febantel","exact_mass":446.127,"inchikey":"HMCCXLBXIJMERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.116,"smiles":"COCC(=O)Nc1c(NC(=NC(=O)OC)NC(=O)OC)ccc(Sc2ccccc2)c1","spectrum_id":"CCMSLIB00016223638","spectrum_index":11502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13256395","exact_mass":366.296,"inchikey":"DWDCRHOKWVRVGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.304,"smiles":"N#CNC(N)=NCCCCCCN=C(N)NC(N)=NCCCCCCN","spectrum_id":"CCMSLIB00016223639","spectrum_index":11503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1911882","exact_mass":372.137,"inchikey":"ZJFFPGMGWOEQLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.145,"smiles":"CN(CCCNCc1cc2c(cc1)OCO2)c1nc(-n2ccnc2)ns1","spectrum_id":"CCMSLIB00016223640","spectrum_index":11504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opipramol","exact_mass":363.231,"inchikey":"YNZFUWZUGRBMHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.239,"smiles":"OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1","spectrum_id":"CCMSLIB00016223641","spectrum_index":11505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORM-10921","exact_mass":285.173,"inchikey":"OCUKPFWNSAAHRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.181,"smiles":"COCC1(C)CCCN2CCc3c(oc4ccccc34)C21","spectrum_id":"CCMSLIB00016223642","spectrum_index":11506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Noxiptiline","exact_mass":294.174,"inchikey":"GPTURHKXTUDRPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"CN(C)CCON=C1c2ccccc2CCc2ccccc12","spectrum_id":"CCMSLIB00016223643","spectrum_index":11507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-609754","exact_mass":479.14,"inchikey":"JAHDAIPFBPPQHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.148,"smiles":"C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1","spectrum_id":"CCMSLIB00016223644","spectrum_index":11508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163001","exact_mass":413.124,"inchikey":"ZZQUAFPPHOXLAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.132,"smiles":"O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016223645","spectrum_index":11509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18106119","exact_mass":408.895,"inchikey":"URLIZPDZFVXGSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.902,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccco1","spectrum_id":"CCMSLIB00016223646","spectrum_index":11510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EO-1606","exact_mass":353.098,"inchikey":"QIBLVZMAUUVSMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.106,"smiles":"Cc1c(Nc2cc(Cl)c(C(=O)c3ccccc3C)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016223647","spectrum_index":11511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163030","exact_mass":430.18,"inchikey":"WRMPABFSXCBMBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.187,"smiles":"CN(C)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1","spectrum_id":"CCMSLIB00016223648","spectrum_index":11512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"873693-47-1","exact_mass":310.15,"inchikey":"NANQRVOKMXDMNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.158,"smiles":"CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12","spectrum_id":"CCMSLIB00016223649","spectrum_index":11513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazadrol","exact_mass":287.083,"inchikey":"DITYEPYMBCHKLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.091,"smiles":"OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016223650","spectrum_index":11514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(r)-7-[3-amino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1-carboxylic acid methyl ester","exact_mass":464.128,"inchikey":"WIIAMRXFUJLYEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.136,"smiles":"COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016223651","spectrum_index":11515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRM-115","exact_mass":512.245,"inchikey":"DZSMTMGGLVZZLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.253,"smiles":"O=C(CCCNC(=S)Nc1cc2c(cc1)OCO2)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016223652","spectrum_index":11516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"W385HS2JPV","exact_mass":514.16,"inchikey":"AAZOUMYVCNRDMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.168,"smiles":"O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCOCCc3cccc4ccccc34)c2s1","spectrum_id":"CCMSLIB00016223654","spectrum_index":11517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15276018","exact_mass":383.207,"inchikey":"XMGPQSFXHUQCHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.215,"smiles":"CCOc1cnc(NCc2cc3c(nc2N2CCOCC2)n(C)nc3C)nc1","spectrum_id":"CCMSLIB00016223655","spectrum_index":11518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taladegib","exact_mass":512.195,"inchikey":"SZBGQDXLNMELTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.203,"smiles":"CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1","spectrum_id":"CCMSLIB00016223656","spectrum_index":11519},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taladegib","exact_mass":512.195,"inchikey":"SZBGQDXLNMELTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.184,"smiles":"CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1","spectrum_id":"CCMSLIB00016223657","spectrum_index":11520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Y-27152","exact_mass":366.158,"inchikey":"RHFUXPCCELGMFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.166,"smiles":"CC(=O)N(OCc1ccccc1)C1c2c(ccc(C#N)c2)OC(C)(C)C1O","spectrum_id":"CCMSLIB00016223658","spectrum_index":11521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162779","exact_mass":452.166,"inchikey":"LIRPAOVCJCZPFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.174,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016223659","spectrum_index":11522},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162779","exact_mass":452.167,"inchikey":"LIRPAOVCJCZPFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.156,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016223660","spectrum_index":11523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162809","exact_mass":515.144,"inchikey":"IQHFJDOCYUJLFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.151,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016223661","spectrum_index":11524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162804","exact_mass":362.165,"inchikey":"SMSVGOBFZHFCBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.173,"smiles":"CCOP(=O)(CCCCCCOc1c(F)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016223662","spectrum_index":11525},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PK 11195","exact_mass":352.134,"inchikey":"RAVIZVQZGXBOQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.124,"smiles":"CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1","spectrum_id":"CCMSLIB00016223663","spectrum_index":11526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PK 11195","exact_mass":352.134,"inchikey":"RAVIZVQZGXBOQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.142,"smiles":"CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1","spectrum_id":"CCMSLIB00016223664","spectrum_index":11527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eniclobrate","exact_mass":409.144,"inchikey":"VKNSAVOURPMBRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.152,"smiles":"CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cnccc1","spectrum_id":"CCMSLIB00016223665","spectrum_index":11528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1911882","exact_mass":372.137,"inchikey":"ZJFFPGMGWOEQLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.145,"smiles":"CN(CCCNCc1cc2c(cc1)OCO2)c1nc(-n2ccnc2)ns1","spectrum_id":"CCMSLIB00016223666","spectrum_index":11529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazadrol","exact_mass":287.083,"inchikey":"DITYEPYMBCHKLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.091,"smiles":"OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016223667","spectrum_index":11530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opipramol","exact_mass":363.232,"inchikey":"YNZFUWZUGRBMHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.24,"smiles":"OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1","spectrum_id":"CCMSLIB00016223668","spectrum_index":11531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORM-10921","exact_mass":285.173,"inchikey":"OCUKPFWNSAAHRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.181,"smiles":"COCC1(C)CCCN2CCc3c(oc4ccccc34)C21","spectrum_id":"CCMSLIB00016223669","spectrum_index":11532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Noxiptiline","exact_mass":294.174,"inchikey":"GPTURHKXTUDRPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.182,"smiles":"CN(C)CCON=C1c2ccccc2CCc2ccccc12","spectrum_id":"CCMSLIB00016223670","spectrum_index":11533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-609754","exact_mass":479.14,"inchikey":"JAHDAIPFBPPQHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.148,"smiles":"C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1","spectrum_id":"CCMSLIB00016223671","spectrum_index":11534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18106119","exact_mass":408.895,"inchikey":"URLIZPDZFVXGSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.903,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccco1","spectrum_id":"CCMSLIB00016223672","spectrum_index":11535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eniclobrate","exact_mass":409.145,"inchikey":"VKNSAVOURPMBRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.153,"smiles":"CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cnccc1","spectrum_id":"CCMSLIB00016223673","spectrum_index":11536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EO-1606","exact_mass":353.098,"inchikey":"QIBLVZMAUUVSMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.106,"smiles":"Cc1c(Nc2cc(Cl)c(C(=O)c3ccccc3C)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016223674","spectrum_index":11537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163030","exact_mass":430.18,"inchikey":"WRMPABFSXCBMBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.188,"smiles":"CN(C)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1","spectrum_id":"CCMSLIB00016223675","spectrum_index":11538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"873693-47-1","exact_mass":310.15,"inchikey":"NANQRVOKMXDMNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.158,"smiles":"CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12","spectrum_id":"CCMSLIB00016223676","spectrum_index":11539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRM-115","exact_mass":512.245,"inchikey":"DZSMTMGGLVZZLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.253,"smiles":"O=C(CCCNC(=S)Nc1cc2c(cc1)OCO2)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016223677","spectrum_index":11540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(r)-7-[3-amino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1-carboxylic acid methyl ester","exact_mass":464.129,"inchikey":"WIIAMRXFUJLYEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.137,"smiles":"COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016223678","spectrum_index":11541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"W385HS2JPV","exact_mass":514.16,"inchikey":"AAZOUMYVCNRDMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.168,"smiles":"O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCOCCc3cccc4ccccc34)c2s1","spectrum_id":"CCMSLIB00016223679","spectrum_index":11542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15276018","exact_mass":383.207,"inchikey":"XMGPQSFXHUQCHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.215,"smiles":"CCOc1cnc(NCc2cc3c(nc2N2CCOCC2)n(C)nc3C)nc1","spectrum_id":"CCMSLIB00016223681","spectrum_index":11543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taladegib","exact_mass":512.194,"inchikey":"SZBGQDXLNMELTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.202,"smiles":"CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1","spectrum_id":"CCMSLIB00016223682","spectrum_index":11544},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taladegib","exact_mass":512.193,"inchikey":"SZBGQDXLNMELTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.183,"smiles":"CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1","spectrum_id":"CCMSLIB00016223683","spectrum_index":11545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Y-27152","exact_mass":366.158,"inchikey":"RHFUXPCCELGMFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.166,"smiles":"CC(=O)N(OCc1ccccc1)C1c2c(ccc(C#N)c2)OC(C)(C)C1O","spectrum_id":"CCMSLIB00016223684","spectrum_index":11546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162779","exact_mass":452.167,"inchikey":"LIRPAOVCJCZPFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.174,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016223685","spectrum_index":11547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162809","exact_mass":515.143,"inchikey":"IQHFJDOCYUJLFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.151,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016223686","spectrum_index":11548},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162809","exact_mass":515.143,"inchikey":"IQHFJDOCYUJLFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.133,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016223688","spectrum_index":11549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162804","exact_mass":362.166,"inchikey":"SMSVGOBFZHFCBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.174,"smiles":"CCOP(=O)(CCCCCCOc1c(F)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016223689","spectrum_index":11550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1911882","exact_mass":372.137,"inchikey":"ZJFFPGMGWOEQLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.145,"smiles":"CN(CCCNCc1cc2c(cc1)OCO2)c1nc(-n2ccnc2)ns1","spectrum_id":"CCMSLIB00016223690","spectrum_index":11551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazadrol","exact_mass":287.083,"inchikey":"DITYEPYMBCHKLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.091,"smiles":"OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016223691","spectrum_index":11552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opipramol","exact_mass":363.232,"inchikey":"YNZFUWZUGRBMHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.239,"smiles":"OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1","spectrum_id":"CCMSLIB00016223692","spectrum_index":11553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ORM-10921","exact_mass":285.173,"inchikey":"OCUKPFWNSAAHRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.181,"smiles":"COCC1(C)CCCN2CCc3c(oc4ccccc34)C21","spectrum_id":"CCMSLIB00016223693","spectrum_index":11554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Noxiptiline","exact_mass":294.174,"inchikey":"GPTURHKXTUDRPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.182,"smiles":"CN(C)CCON=C1c2ccccc2CCc2ccccc12","spectrum_id":"CCMSLIB00016223694","spectrum_index":11555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-609754","exact_mass":479.14,"inchikey":"JAHDAIPFBPPQHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.148,"smiles":"C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1","spectrum_id":"CCMSLIB00016223695","spectrum_index":11556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18106119","exact_mass":408.895,"inchikey":"URLIZPDZFVXGSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.903,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccco1","spectrum_id":"CCMSLIB00016223696","spectrum_index":11557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EO-1606","exact_mass":353.099,"inchikey":"QIBLVZMAUUVSMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.107,"smiles":"Cc1c(Nc2cc(Cl)c(C(=O)c3ccccc3C)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016223697","spectrum_index":11558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163030","exact_mass":430.179,"inchikey":"WRMPABFSXCBMBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.187,"smiles":"CN(C)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1","spectrum_id":"CCMSLIB00016223698","spectrum_index":11559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"873693-47-1","exact_mass":310.15,"inchikey":"NANQRVOKMXDMNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.158,"smiles":"CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12","spectrum_id":"CCMSLIB00016223699","spectrum_index":11560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRM-115","exact_mass":512.245,"inchikey":"DZSMTMGGLVZZLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.253,"smiles":"O=C(CCCNC(=S)Nc1cc2c(cc1)OCO2)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016223700","spectrum_index":11561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(r)-7-[3-amino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1-carboxylic acid methyl ester","exact_mass":464.129,"inchikey":"WIIAMRXFUJLYEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.137,"smiles":"COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016223701","spectrum_index":11562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"W385HS2JPV","exact_mass":514.159,"inchikey":"AAZOUMYVCNRDMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.167,"smiles":"O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCOCCc3cccc4ccccc34)c2s1","spectrum_id":"CCMSLIB00016223703","spectrum_index":11563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15276018","exact_mass":383.207,"inchikey":"XMGPQSFXHUQCHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.215,"smiles":"CCOc1cnc(NCc2cc3c(nc2N2CCOCC2)n(C)nc3C)nc1","spectrum_id":"CCMSLIB00016223704","spectrum_index":11564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taladegib","exact_mass":512.195,"inchikey":"SZBGQDXLNMELTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.203,"smiles":"CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1","spectrum_id":"CCMSLIB00016223705","spectrum_index":11565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Y-27152","exact_mass":366.157,"inchikey":"RHFUXPCCELGMFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.165,"smiles":"CC(=O)N(OCc1ccccc1)C1c2c(ccc(C#N)c2)OC(C)(C)C1O","spectrum_id":"CCMSLIB00016223707","spectrum_index":11566},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162779","exact_mass":452.165,"inchikey":"LIRPAOVCJCZPFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.129,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016223708","spectrum_index":11567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162779","exact_mass":452.165,"inchikey":"LIRPAOVCJCZPFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.173,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016223710","spectrum_index":11568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162809","exact_mass":515.143,"inchikey":"IQHFJDOCYUJLFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.151,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1","spectrum_id":"CCMSLIB00016223711","spectrum_index":11569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162804","exact_mass":362.166,"inchikey":"SMSVGOBFZHFCBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.174,"smiles":"CCOP(=O)(CCCCCCOc1c(F)cc(OC)cc1)OCC","spectrum_id":"CCMSLIB00016223712","spectrum_index":11570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eniclobrate","exact_mass":409.145,"inchikey":"VKNSAVOURPMBRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.153,"smiles":"CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cnccc1","spectrum_id":"CCMSLIB00016223713","spectrum_index":11571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesulergine","exact_mass":362.178,"inchikey":"JLVHTNZNKOSCNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.186,"smiles":"CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21","spectrum_id":"CCMSLIB00016223714","spectrum_index":11572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182912-74-9","exact_mass":637.311,"inchikey":"RALAXQOLLAQGTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":638.319,"smiles":"CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016223715","spectrum_index":11573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DSM265","exact_mass":415.07,"inchikey":"OIZSVTOIBNSVOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.078,"smiles":"Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00016223716","spectrum_index":11574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SGI-1776","exact_mass":405.177,"inchikey":"MHXGEROHKGDZGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.185,"smiles":"CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1","spectrum_id":"CCMSLIB00016223717","spectrum_index":11575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TMC353121","exact_mass":558.332,"inchikey":"DKORMNNYNRPTBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.34,"smiles":"Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1","spectrum_id":"CCMSLIB00016223718","spectrum_index":11576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guaiapate","exact_mass":323.21,"inchikey":"PPVFOZYARYOARE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.218,"smiles":"COc1ccccc1OCCOCCOCCN1CCCCC1","spectrum_id":"CCMSLIB00016223719","spectrum_index":11577},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guaiapate","exact_mass":323.21,"inchikey":"PPVFOZYARYOARE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.199,"smiles":"COc1ccccc1OCCOCCOCCN1CCCCC1","spectrum_id":"CCMSLIB00016223720","spectrum_index":11578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-491 free base","exact_mass":479.176,"inchikey":"GDLNHSUSOZEAOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.184,"smiles":"C#Cc1c2c(C(=O)c3cc(F)c(Cn4c(C)nc5c4ccnc5)cc3)cn(C(=O)N(C)C)c2ccc1","spectrum_id":"CCMSLIB00016223722","spectrum_index":11579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safotibant","exact_mass":502.225,"inchikey":"AMTQCENHQIDBHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.233,"smiles":"COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1","spectrum_id":"CCMSLIB00016223723","spectrum_index":11580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fludrocortisone","exact_mass":380.2,"inchikey":"AAXVEMMRQDVLJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.208,"smiles":"CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F","spectrum_id":"CCMSLIB00016223724","spectrum_index":11581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159824","exact_mass":514.159,"inchikey":"MVAVZALRPOECIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.167,"smiles":"NCCc1c2sc(=O)[nH]c2c(OCCCS(=O)(=O)CCOCCc2cccc3ccccc23)cc1","spectrum_id":"CCMSLIB00016223725","spectrum_index":11582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tarafenacin","exact_mass":408.146,"inchikey":"UXZDMXYRRQJIBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.154,"smiles":"O=C(OC1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1","spectrum_id":"CCMSLIB00016223727","spectrum_index":11583},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azilsartan","exact_mass":456.144,"inchikey":"KGSXMPPBFPAXLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.141,"smiles":"CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1","spectrum_id":"CCMSLIB00016223728","spectrum_index":11584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azilsartan","exact_mass":456.144,"inchikey":"KGSXMPPBFPAXLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.152,"smiles":"CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1","spectrum_id":"CCMSLIB00016223729","spectrum_index":11585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PONALRESTAT","exact_mass":390.001,"inchikey":"LKBFFDOJUKLQNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.009,"smiles":"O=C(O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016223730","spectrum_index":11586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.104,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.112,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016223732","spectrum_index":11587},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.104,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.094,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016223733","spectrum_index":11588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difebarbamate","exact_mass":578.296,"inchikey":"GJJRIOLBUILIGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.303,"smiles":"CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O","spectrum_id":"CCMSLIB00016223734","spectrum_index":11589},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difebarbamate","exact_mass":578.296,"inchikey":"GJJRIOLBUILIGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.285,"smiles":"CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O","spectrum_id":"CCMSLIB00016223735","spectrum_index":11590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TMC353121","exact_mass":558.333,"inchikey":"DKORMNNYNRPTBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.34,"smiles":"Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1","spectrum_id":"CCMSLIB00016223736","spectrum_index":11591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guaiapate","exact_mass":323.21,"inchikey":"PPVFOZYARYOARE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.218,"smiles":"COc1ccccc1OCCOCCOCCN1CCCCC1","spectrum_id":"CCMSLIB00016223737","spectrum_index":11592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesulergine","exact_mass":362.178,"inchikey":"JLVHTNZNKOSCNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.186,"smiles":"CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21","spectrum_id":"CCMSLIB00016223738","spectrum_index":11593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182912-74-9","exact_mass":637.31,"inchikey":"RALAXQOLLAQGTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":638.318,"smiles":"CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016223739","spectrum_index":11594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azilsartan","exact_mass":456.144,"inchikey":"KGSXMPPBFPAXLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.152,"smiles":"CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1","spectrum_id":"CCMSLIB00016223740","spectrum_index":11595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PONALRESTAT","exact_mass":390.001,"inchikey":"LKBFFDOJUKLQNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.009,"smiles":"O=C(O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016223741","spectrum_index":11596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DSM265","exact_mass":415.07,"inchikey":"OIZSVTOIBNSVOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.078,"smiles":"Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00016223742","spectrum_index":11597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SGI-1776","exact_mass":405.178,"inchikey":"MHXGEROHKGDZGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.186,"smiles":"CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1","spectrum_id":"CCMSLIB00016223743","spectrum_index":11598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-491 free base","exact_mass":479.177,"inchikey":"GDLNHSUSOZEAOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.185,"smiles":"C#Cc1c2c(C(=O)c3cc(F)c(Cn4c(C)nc5c4ccnc5)cc3)cn(C(=O)N(C)C)c2ccc1","spectrum_id":"CCMSLIB00016223744","spectrum_index":11599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safotibant","exact_mass":502.226,"inchikey":"AMTQCENHQIDBHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.234,"smiles":"COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1","spectrum_id":"CCMSLIB00016223745","spectrum_index":11600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fludrocortisone","exact_mass":380.2,"inchikey":"AAXVEMMRQDVLJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.208,"smiles":"CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F","spectrum_id":"CCMSLIB00016223746","spectrum_index":11601},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159824","exact_mass":514.159,"inchikey":"MVAVZALRPOECIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.149,"smiles":"NCCc1c2sc(=O)[nH]c2c(OCCCS(=O)(=O)CCOCCc2cccc3ccccc23)cc1","spectrum_id":"CCMSLIB00016223747","spectrum_index":11602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159824","exact_mass":514.159,"inchikey":"MVAVZALRPOECIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.167,"smiles":"NCCc1c2sc(=O)[nH]c2c(OCCCS(=O)(=O)CCOCCc2cccc3ccccc23)cc1","spectrum_id":"CCMSLIB00016223748","spectrum_index":11603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tarafenacin","exact_mass":408.147,"inchikey":"UXZDMXYRRQJIBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.155,"smiles":"O=C(OC1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1","spectrum_id":"CCMSLIB00016223749","spectrum_index":11604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.105,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.112,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016223750","spectrum_index":11605},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.105,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.094,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016223751","spectrum_index":11606},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.105,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.068,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016223752","spectrum_index":11607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difebarbamate","exact_mass":578.295,"inchikey":"GJJRIOLBUILIGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.303,"smiles":"CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O","spectrum_id":"CCMSLIB00016223753","spectrum_index":11608},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difebarbamate","exact_mass":578.295,"inchikey":"GJJRIOLBUILIGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.285,"smiles":"CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O","spectrum_id":"CCMSLIB00016223754","spectrum_index":11609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TMC353121","exact_mass":558.331,"inchikey":"DKORMNNYNRPTBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.339,"smiles":"Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1","spectrum_id":"CCMSLIB00016223755","spectrum_index":11610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesulergine","exact_mass":362.178,"inchikey":"JLVHTNZNKOSCNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.186,"smiles":"CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21","spectrum_id":"CCMSLIB00016223756","spectrum_index":11611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"182912-74-9","exact_mass":637.311,"inchikey":"RALAXQOLLAQGTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":638.318,"smiles":"CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016223757","spectrum_index":11612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PONALRESTAT","exact_mass":390.002,"inchikey":"LKBFFDOJUKLQNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.009,"smiles":"O=C(O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016223758","spectrum_index":11613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DSM265","exact_mass":415.071,"inchikey":"OIZSVTOIBNSVOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.079,"smiles":"Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00016223759","spectrum_index":11614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SGI-1776","exact_mass":405.177,"inchikey":"MHXGEROHKGDZGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.185,"smiles":"CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1","spectrum_id":"CCMSLIB00016223760","spectrum_index":11615},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guaiapate","exact_mass":323.21,"inchikey":"PPVFOZYARYOARE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.2,"smiles":"COc1ccccc1OCCOCCOCCN1CCCCC1","spectrum_id":"CCMSLIB00016223761","spectrum_index":11616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guaiapate","exact_mass":323.21,"inchikey":"PPVFOZYARYOARE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.218,"smiles":"COc1ccccc1OCCOCCOCCN1CCCCC1","spectrum_id":"CCMSLIB00016223762","spectrum_index":11617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABT-491 free base","exact_mass":479.176,"inchikey":"GDLNHSUSOZEAOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.184,"smiles":"C#Cc1c2c(C(=O)c3cc(F)c(Cn4c(C)nc5c4ccnc5)cc3)cn(C(=O)N(C)C)c2ccc1","spectrum_id":"CCMSLIB00016223763","spectrum_index":11618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safotibant","exact_mass":502.225,"inchikey":"AMTQCENHQIDBHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.233,"smiles":"COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1","spectrum_id":"CCMSLIB00016223764","spectrum_index":11619},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safotibant","exact_mass":502.225,"inchikey":"AMTQCENHQIDBHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.215,"smiles":"COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1","spectrum_id":"CCMSLIB00016223765","spectrum_index":11620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fludrocortisone","exact_mass":380.2,"inchikey":"AAXVEMMRQDVLJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.208,"smiles":"CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F","spectrum_id":"CCMSLIB00016223766","spectrum_index":11621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159824","exact_mass":514.159,"inchikey":"MVAVZALRPOECIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.167,"smiles":"NCCc1c2sc(=O)[nH]c2c(OCCCS(=O)(=O)CCOCCc2cccc3ccccc23)cc1","spectrum_id":"CCMSLIB00016223767","spectrum_index":11622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tarafenacin","exact_mass":408.147,"inchikey":"UXZDMXYRRQJIBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.155,"smiles":"O=C(OC1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1","spectrum_id":"CCMSLIB00016223770","spectrum_index":11623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azilsartan","exact_mass":456.143,"inchikey":"KGSXMPPBFPAXLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.151,"smiles":"CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1","spectrum_id":"CCMSLIB00016223771","spectrum_index":11624},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.105,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.095,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016223772","spectrum_index":11625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1242273-04-6","exact_mass":369.105,"inchikey":"OCTAJIYEDUUENF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.112,"smiles":"CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F","spectrum_id":"CCMSLIB00016223773","spectrum_index":11626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difebarbamate","exact_mass":578.295,"inchikey":"GJJRIOLBUILIGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.303,"smiles":"CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O","spectrum_id":"CCMSLIB00016223774","spectrum_index":11627},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Difebarbamate","exact_mass":578.295,"inchikey":"GJJRIOLBUILIGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.284,"smiles":"CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O","spectrum_id":"CCMSLIB00016223775","spectrum_index":11628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB 203186","exact_mass":272.153,"inchikey":"YGKPIROTKVQCCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.161,"smiles":"O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016223776","spectrum_index":11629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tixocortol","exact_mass":378.183,"inchikey":"YWDBSCORAARPPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.191,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CS","spectrum_id":"CCMSLIB00016223777","spectrum_index":11630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159587","exact_mass":405.242,"inchikey":"FLJIGSDFRXQMNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.249,"smiles":"Cc1cc2c(cc1)[nH]cc2CC(C)(C)NCC(O)COc1c2cc(C)[nH]c2ccc1","spectrum_id":"CCMSLIB00016223778","spectrum_index":11631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL319928","exact_mass":311.2,"inchikey":"BXCYELSSZNDSFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.208,"smiles":"CCN(CC)CCNC1c2ccccc2OCc2c1cccn2","spectrum_id":"CCMSLIB00016223779","spectrum_index":11632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEFORANIDE","exact_mass":519.099,"inchikey":"SLAYUXIURFNXPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.107,"smiles":"NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12","spectrum_id":"CCMSLIB00016223780","spectrum_index":11633},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEFORANIDE","exact_mass":519.099,"inchikey":"SLAYUXIURFNXPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.089,"smiles":"NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12","spectrum_id":"CCMSLIB00016223781","spectrum_index":11634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isoxsuprine","exact_mass":301.168,"inchikey":"BMUKKTUHUDJSNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016223783","spectrum_index":11635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"moxifloxacin","exact_mass":401.175,"inchikey":"FABPRXSRWADJSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.183,"smiles":"COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016223784","spectrum_index":11636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BB-1101","exact_mass":389.231,"inchikey":"GKHRDWHFKKUYAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.239,"smiles":"C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC","spectrum_id":"CCMSLIB00016223785","spectrum_index":11637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piclozotan","exact_mass":409.156,"inchikey":"URMTUEWUIGOJBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.164,"smiles":"O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016223786","spectrum_index":11638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone phosphate","exact_mass":472.167,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.175,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016223787","spectrum_index":11639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipotiazine","exact_mass":475.197,"inchikey":"JOMHSQGEWSNUKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.205,"smiles":"CN(C)S(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1","spectrum_id":"CCMSLIB00016223788","spectrum_index":11640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUVN-502","exact_mass":477.072,"inchikey":"GWCYPEHWIZXYFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.08,"smiles":"COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1Br)cc2CN1CCN(C)CC1","spectrum_id":"CCMSLIB00016223789","spectrum_index":11641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"154447-36-6","exact_mass":307.121,"inchikey":"CZQHHVNHHHRRDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.129,"smiles":"O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1","spectrum_id":"CCMSLIB00016223790","spectrum_index":11642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miproxifene phosphate","exact_mass":509.234,"inchikey":"QZUHFMXJZOUZFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.242,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016223791","spectrum_index":11643},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WIN-63759","exact_mass":586.095,"inchikey":"AGROLWZEYXFDEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.084,"smiles":"COc1cc(C(C)C)c2C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016223792","spectrum_index":11644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WIN-63759","exact_mass":586.095,"inchikey":"AGROLWZEYXFDEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.102,"smiles":"COc1cc(C(C)C)c2C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016223793","spectrum_index":11645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EXEMESTANE","exact_mass":296.178,"inchikey":"BFYIZQONLCFLEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.185,"smiles":"C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016223794","spectrum_index":11646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desisobutyrylciclesonide","exact_mass":470.267,"inchikey":"OXPLANUPKBHPMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.275,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12C(=O)CO","spectrum_id":"CCMSLIB00016223796","spectrum_index":11647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"STENBOLONE ACETATE","exact_mass":344.236,"inchikey":"FYTLCZSXKONUTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CC(=O)OC1CCC2C3CCC4CC(=O)C(C)=CC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016223797","spectrum_index":11648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL319928","exact_mass":311.2,"inchikey":"BXCYELSSZNDSFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.208,"smiles":"CCN(CC)CCNC1c2ccccc2OCc2c1cccn2","spectrum_id":"CCMSLIB00016223798","spectrum_index":11649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piclozotan","exact_mass":409.156,"inchikey":"URMTUEWUIGOJBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.164,"smiles":"O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016223800","spectrum_index":11650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159587","exact_mass":405.242,"inchikey":"FLJIGSDFRXQMNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.249,"smiles":"Cc1cc2c(cc1)[nH]cc2CC(C)(C)NCC(O)COc1c2cc(C)[nH]c2ccc1","spectrum_id":"CCMSLIB00016223801","spectrum_index":11651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WIN-63759","exact_mass":586.096,"inchikey":"AGROLWZEYXFDEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.104,"smiles":"COc1cc(C(C)C)c2C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S(=O)(=O)c2c1","spectrum_id":"CCMSLIB00016223802","spectrum_index":11652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isoxsuprine","exact_mass":301.168,"inchikey":"BMUKKTUHUDJSNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016223803","spectrum_index":11653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BB-1101","exact_mass":389.231,"inchikey":"GKHRDWHFKKUYAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.239,"smiles":"C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC","spectrum_id":"CCMSLIB00016223804","spectrum_index":11654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone phosphate","exact_mass":472.165,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.173,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016223805","spectrum_index":11655},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone phosphate","exact_mass":472.165,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.155,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016223806","spectrum_index":11656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipotiazine","exact_mass":475.197,"inchikey":"JOMHSQGEWSNUKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.205,"smiles":"CN(C)S(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1","spectrum_id":"CCMSLIB00016223807","spectrum_index":11657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUVN-502","exact_mass":477.072,"inchikey":"GWCYPEHWIZXYFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.08,"smiles":"COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1Br)cc2CN1CCN(C)CC1","spectrum_id":"CCMSLIB00016223808","spectrum_index":11658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"154447-36-6","exact_mass":307.121,"inchikey":"CZQHHVNHHHRRDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.129,"smiles":"O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1","spectrum_id":"CCMSLIB00016223809","spectrum_index":11659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miproxifene phosphate","exact_mass":509.234,"inchikey":"QZUHFMXJZOUZFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.241,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016223810","spectrum_index":11660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EXEMESTANE","exact_mass":296.178,"inchikey":"BFYIZQONLCFLEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.186,"smiles":"C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016223811","spectrum_index":11661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desisobutyrylciclesonide","exact_mass":470.267,"inchikey":"OXPLANUPKBHPMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.275,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12C(=O)CO","spectrum_id":"CCMSLIB00016223813","spectrum_index":11662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL319928","exact_mass":311.2,"inchikey":"BXCYELSSZNDSFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.208,"smiles":"CCN(CC)CCNC1c2ccccc2OCc2c1cccn2","spectrum_id":"CCMSLIB00016223814","spectrum_index":11663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEFORANIDE","exact_mass":519.099,"inchikey":"SLAYUXIURFNXPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.107,"smiles":"NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12","spectrum_id":"CCMSLIB00016223815","spectrum_index":11664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piclozotan","exact_mass":409.156,"inchikey":"URMTUEWUIGOJBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.164,"smiles":"O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016223816","spectrum_index":11665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159587","exact_mass":405.243,"inchikey":"FLJIGSDFRXQMNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.251,"smiles":"Cc1cc2c(cc1)[nH]cc2CC(C)(C)NCC(O)COc1c2cc(C)[nH]c2ccc1","spectrum_id":"CCMSLIB00016223817","spectrum_index":11666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isoxsuprine","exact_mass":301.167,"inchikey":"BMUKKTUHUDJSNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.175,"smiles":"CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016223818","spectrum_index":11667},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isoxsuprine","exact_mass":301.167,"inchikey":"BMUKKTUHUDJSNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.165,"smiles":"CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016223819","spectrum_index":11668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BB-1101","exact_mass":389.231,"inchikey":"GKHRDWHFKKUYAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.239,"smiles":"C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC","spectrum_id":"CCMSLIB00016223820","spectrum_index":11669},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BB-1101","exact_mass":389.231,"inchikey":"GKHRDWHFKKUYAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.221,"smiles":"C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC","spectrum_id":"CCMSLIB00016223821","spectrum_index":11670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone phosphate","exact_mass":472.166,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.174,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016223822","spectrum_index":11671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipotiazine","exact_mass":475.197,"inchikey":"JOMHSQGEWSNUKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.205,"smiles":"CN(C)S(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1","spectrum_id":"CCMSLIB00016223823","spectrum_index":11672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUVN-502","exact_mass":477.072,"inchikey":"GWCYPEHWIZXYFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.08,"smiles":"COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1Br)cc2CN1CCN(C)CC1","spectrum_id":"CCMSLIB00016223824","spectrum_index":11673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"154447-36-6","exact_mass":307.121,"inchikey":"CZQHHVNHHHRRDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.129,"smiles":"O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1","spectrum_id":"CCMSLIB00016223825","spectrum_index":11674},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miproxifene phosphate","exact_mass":509.232,"inchikey":"QZUHFMXJZOUZFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.222,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016223826","spectrum_index":11675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miproxifene phosphate","exact_mass":509.232,"inchikey":"QZUHFMXJZOUZFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.24,"smiles":"CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1","spectrum_id":"CCMSLIB00016223827","spectrum_index":11676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EXEMESTANE","exact_mass":296.177,"inchikey":"BFYIZQONLCFLEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.185,"smiles":"C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016223828","spectrum_index":11677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desisobutyrylciclesonide","exact_mass":470.267,"inchikey":"OXPLANUPKBHPMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.275,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12C(=O)CO","spectrum_id":"CCMSLIB00016223829","spectrum_index":11678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7815626","exact_mass":396.237,"inchikey":"XPPNPKIUPLMABF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.245,"smiles":"CC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O","spectrum_id":"CCMSLIB00016223831","spectrum_index":11679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gepirone","exact_mass":359.232,"inchikey":"QOIGKGMMAGJZNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.24,"smiles":"CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1","spectrum_id":"CCMSLIB00016223832","spectrum_index":11680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FS-32","exact_mass":293.19,"inchikey":"RPMHNSAROBYJCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.198,"smiles":"Cc1cc2c(cc1)n(CCCN(C)C)nc2-c1ccccc1","spectrum_id":"CCMSLIB00016223833","spectrum_index":11681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-191095","exact_mass":408.136,"inchikey":"SMIKIPXIDLITMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.144,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O","spectrum_id":"CCMSLIB00016223834","spectrum_index":11682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomoxiprole","exact_mass":316.158,"inchikey":"XVDXNSRMHBAVAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.166,"smiles":"COc1ccc(-c2nc3c(ccc4ccccc43)n2C(C)C)cc1","spectrum_id":"CCMSLIB00016223835","spectrum_index":11683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"135525-77-8","exact_mass":311.164,"inchikey":"VDZJXIOFISBBLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.172,"smiles":"CCc1c(C)[nH]c(=O)c(NCc2nc3c(C)ccc(C)c3o2)c1","spectrum_id":"CCMSLIB00016223836","spectrum_index":11684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4965","exact_mass":425.045,"inchikey":"KXDIHAQCVNNLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.053,"smiles":"N#Cc1cc(Oc2c(Cl)ccc(OCc3c4ccc(N)nc4n[nH]3)c2)cc(Cl)c1","spectrum_id":"CCMSLIB00016223837","spectrum_index":11685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162751","exact_mass":436.906,"inchikey":"HIGROSKHHMDQGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.914,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc(F)ccc1","spectrum_id":"CCMSLIB00016223838","spectrum_index":11686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antibacterial compound 1","exact_mass":309.112,"inchikey":"AUEIOPXLEWSKBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.12,"smiles":"CNC(=O)c1c(F)cc(N2CC(CNC(C)=O)OC2=O)cc1","spectrum_id":"CCMSLIB00016223839","spectrum_index":11687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-2694","exact_mass":418.2,"inchikey":"WBKHQQZRHCECKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.208,"smiles":"C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1","spectrum_id":"CCMSLIB00016223840","spectrum_index":11688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"720690-73-3","exact_mass":351.195,"inchikey":"WROHEWWOCPRMIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.203,"smiles":"CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1","spectrum_id":"CCMSLIB00016223841","spectrum_index":11689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine","exact_mass":364.182,"inchikey":"UMGBFFAJXFXOIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.19,"smiles":"CCS(=O)(=O)N1CCCC2CN3CCc4c(ccc(OC)c4)C3CC21","spectrum_id":"CCMSLIB00016223842","spectrum_index":11690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BATANOPRIDE","exact_mass":355.166,"inchikey":"ZYOJXUNLLOBURP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.174,"smiles":"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O","spectrum_id":"CCMSLIB00016223843","spectrum_index":11691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANILERIDINE","exact_mass":352.215,"inchikey":"LKYQLAWMNBFNJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.223,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1","spectrum_id":"CCMSLIB00016223844","spectrum_index":11692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162888","exact_mass":443.166,"inchikey":"VIMUVKKYTMGPFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.174,"smiles":"O=C(C=Cc1ccc(F)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016223845","spectrum_index":11693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL545465","exact_mass":519.31,"inchikey":"VUGOJEFYZBZZBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.318,"smiles":"CCOC(=O)C1CC2(CCN(C(=O)C(CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016223846","spectrum_index":11694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162754","exact_mass":422.232,"inchikey":"KVBZBCOHJCIWJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.24,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016223847","spectrum_index":11695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141835-49-6","exact_mass":453.194,"inchikey":"VPJQGXIZXVPFOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.202,"smiles":"CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016223848","spectrum_index":11696},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141835-49-6","exact_mass":453.194,"inchikey":"VPJQGXIZXVPFOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.184,"smiles":"CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016223849","spectrum_index":11697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":506.149,"inchikey":"VTWVABRWWDEFAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.157,"smiles":"CCOC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1","spectrum_id":"CCMSLIB00016223850","spectrum_index":11698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BATANOPRIDE","exact_mass":355.166,"inchikey":"ZYOJXUNLLOBURP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.174,"smiles":"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O","spectrum_id":"CCMSLIB00016223851","spectrum_index":11699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gepirone","exact_mass":359.233,"inchikey":"QOIGKGMMAGJZNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.24,"smiles":"CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1","spectrum_id":"CCMSLIB00016223852","spectrum_index":11700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANILERIDINE","exact_mass":352.216,"inchikey":"LKYQLAWMNBFNJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.223,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1","spectrum_id":"CCMSLIB00016223853","spectrum_index":11701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FS-32","exact_mass":293.19,"inchikey":"RPMHNSAROBYJCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.198,"smiles":"Cc1cc2c(cc1)n(CCCN(C)C)nc2-c1ccccc1","spectrum_id":"CCMSLIB00016223854","spectrum_index":11702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-191095","exact_mass":408.136,"inchikey":"SMIKIPXIDLITMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.143,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O","spectrum_id":"CCMSLIB00016223855","spectrum_index":11703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4965","exact_mass":425.045,"inchikey":"KXDIHAQCVNNLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.053,"smiles":"N#Cc1cc(Oc2c(Cl)ccc(OCc3c4ccc(N)nc4n[nH]3)c2)cc(Cl)c1","spectrum_id":"CCMSLIB00016223856","spectrum_index":11704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162751","exact_mass":436.906,"inchikey":"HIGROSKHHMDQGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.914,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc(F)ccc1","spectrum_id":"CCMSLIB00016223857","spectrum_index":11705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7815626","exact_mass":396.237,"inchikey":"XPPNPKIUPLMABF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.245,"smiles":"CC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O","spectrum_id":"CCMSLIB00016223858","spectrum_index":11706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antibacterial compound 1","exact_mass":309.113,"inchikey":"AUEIOPXLEWSKBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.121,"smiles":"CNC(=O)c1c(F)cc(N2CC(CNC(C)=O)OC2=O)cc1","spectrum_id":"CCMSLIB00016223859","spectrum_index":11707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-2694","exact_mass":418.201,"inchikey":"WBKHQQZRHCECKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.208,"smiles":"C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1","spectrum_id":"CCMSLIB00016223860","spectrum_index":11708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine","exact_mass":364.182,"inchikey":"UMGBFFAJXFXOIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.19,"smiles":"CCS(=O)(=O)N1CCCC2CN3CCc4c(ccc(OC)c4)C3CC21","spectrum_id":"CCMSLIB00016223861","spectrum_index":11709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomoxiprole","exact_mass":316.158,"inchikey":"XVDXNSRMHBAVAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.166,"smiles":"COc1ccc(-c2nc3c(ccc4ccccc43)n2C(C)C)cc1","spectrum_id":"CCMSLIB00016223862","spectrum_index":11710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162888","exact_mass":443.166,"inchikey":"VIMUVKKYTMGPFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.174,"smiles":"O=C(C=Cc1ccc(F)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016223863","spectrum_index":11711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL545465","exact_mass":519.31,"inchikey":"VUGOJEFYZBZZBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.318,"smiles":"CCOC(=O)C1CC2(CCN(C(=O)C(CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016223865","spectrum_index":11712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162754","exact_mass":422.232,"inchikey":"KVBZBCOHJCIWJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.24,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016223867","spectrum_index":11713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141835-49-6","exact_mass":453.195,"inchikey":"VPJQGXIZXVPFOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.202,"smiles":"CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016223868","spectrum_index":11714},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141835-49-6","exact_mass":453.195,"inchikey":"VPJQGXIZXVPFOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.184,"smiles":"CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016223869","spectrum_index":11715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fispemifene","exact_mass":422.164,"inchikey":"NKZTZAQIKKGTDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.172,"smiles":"OCCOCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016223870","spectrum_index":11716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":506.149,"inchikey":"VTWVABRWWDEFAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.157,"smiles":"CCOC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1","spectrum_id":"CCMSLIB00016223871","spectrum_index":11717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-2694","exact_mass":418.201,"inchikey":"WBKHQQZRHCECKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.209,"smiles":"C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1","spectrum_id":"CCMSLIB00016223872","spectrum_index":11718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BATANOPRIDE","exact_mass":355.167,"inchikey":"ZYOJXUNLLOBURP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.174,"smiles":"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O","spectrum_id":"CCMSLIB00016223873","spectrum_index":11719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANILERIDINE","exact_mass":352.216,"inchikey":"LKYQLAWMNBFNJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.223,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1","spectrum_id":"CCMSLIB00016223874","spectrum_index":11720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FS-32","exact_mass":293.19,"inchikey":"RPMHNSAROBYJCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.198,"smiles":"Cc1cc2c(cc1)n(CCCN(C)C)nc2-c1ccccc1","spectrum_id":"CCMSLIB00016223875","spectrum_index":11721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomoxiprole","exact_mass":316.158,"inchikey":"XVDXNSRMHBAVAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.166,"smiles":"COc1ccc(-c2nc3c(ccc4ccccc43)n2C(C)C)cc1","spectrum_id":"CCMSLIB00016223876","spectrum_index":11722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-191095","exact_mass":408.136,"inchikey":"SMIKIPXIDLITMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.143,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O","spectrum_id":"CCMSLIB00016223877","spectrum_index":11723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-4965","exact_mass":425.044,"inchikey":"KXDIHAQCVNNLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.052,"smiles":"N#Cc1cc(Oc2c(Cl)ccc(OCc3c4ccc(N)nc4n[nH]3)c2)cc(Cl)c1","spectrum_id":"CCMSLIB00016223878","spectrum_index":11724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162751","exact_mass":436.906,"inchikey":"HIGROSKHHMDQGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.914,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc(F)ccc1","spectrum_id":"CCMSLIB00016223879","spectrum_index":11725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7815626","exact_mass":396.238,"inchikey":"XPPNPKIUPLMABF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.246,"smiles":"CC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O","spectrum_id":"CCMSLIB00016223880","spectrum_index":11726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antibacterial compound 1","exact_mass":309.113,"inchikey":"AUEIOPXLEWSKBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.12,"smiles":"CNC(=O)c1c(F)cc(N2CC(CNC(C)=O)OC2=O)cc1","spectrum_id":"CCMSLIB00016223881","spectrum_index":11727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Salmisteine","exact_mass":325.062,"inchikey":"QLOBGRBOWVVKIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.07,"smiles":"CC(=O)NC(CSC(=O)c1ccccc1OC(C)=O)C(=O)O","spectrum_id":"CCMSLIB00016223883","spectrum_index":11728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162888","exact_mass":443.166,"inchikey":"VIMUVKKYTMGPFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.174,"smiles":"O=C(C=Cc1ccc(F)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016223884","spectrum_index":11729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL545465","exact_mass":519.31,"inchikey":"VUGOJEFYZBZZBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.318,"smiles":"CCOC(=O)C1CC2(CCN(C(=O)C(CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016223885","spectrum_index":11730},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141835-49-6","exact_mass":453.194,"inchikey":"VPJQGXIZXVPFOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.184,"smiles":"CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016223886","spectrum_index":11731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141835-49-6","exact_mass":453.194,"inchikey":"VPJQGXIZXVPFOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.202,"smiles":"CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1","spectrum_id":"CCMSLIB00016223887","spectrum_index":11732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fispemifene","exact_mass":422.165,"inchikey":"NKZTZAQIKKGTDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.172,"smiles":"OCCOCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016223888","spectrum_index":11733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":506.149,"inchikey":"VTWVABRWWDEFAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.156,"smiles":"CCOC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1","spectrum_id":"CCMSLIB00016223889","spectrum_index":11734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine","exact_mass":364.187,"inchikey":"UMGBFFAJXFXOIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.195,"smiles":"CCS(=O)(=O)N1CCCC2CN3CCc4c(ccc(OC)c4)C3CC21","spectrum_id":"CCMSLIB00016223890","spectrum_index":11735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acoxatrine","exact_mass":380.21,"inchikey":"WSWPNPUMDWOKAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1","spectrum_id":"CCMSLIB00016223891","spectrum_index":11736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TACLAMINE","exact_mass":289.183,"inchikey":"BFHGFZIDLRXFJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.191,"smiles":"c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31","spectrum_id":"CCMSLIB00016223892","spectrum_index":11737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lasofoxifene","exact_mass":413.236,"inchikey":"GXESHMAMLJKROZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.244,"smiles":"Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CC2","spectrum_id":"CCMSLIB00016223893","spectrum_index":11738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deramciclane","exact_mass":301.24,"inchikey":"QOBGWWQAMAPULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.248,"smiles":"CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C","spectrum_id":"CCMSLIB00016223894","spectrum_index":11739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"morphine","exact_mass":285.137,"inchikey":"BQJCRHHNABKAKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.145,"smiles":"CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5","spectrum_id":"CCMSLIB00016223895","spectrum_index":11740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro-44-3888","exact_mass":376.174,"inchikey":"BHOGTSLQMNCJHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.182,"smiles":"CC(NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1","spectrum_id":"CCMSLIB00016223896","spectrum_index":11741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciladopa","exact_mass":370.189,"inchikey":"SGEKLKJQLHJVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.197,"smiles":"COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1","spectrum_id":"CCMSLIB00016223897","spectrum_index":11742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SKL-NP","exact_mass":413.195,"inchikey":"HMSSTVIZRKGLHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.203,"smiles":"COc1c(OC)cc(N2CCN(C(=O)CC(OC(N)=O)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016223899","spectrum_index":11743},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SKL-NP","exact_mass":413.195,"inchikey":"HMSSTVIZRKGLHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.185,"smiles":"COc1c(OC)cc(N2CCN(C(=O)CC(OC(N)=O)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016223900","spectrum_index":11744},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163072","exact_mass":398.218,"inchikey":"JWGCHGDPSRNTCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.208,"smiles":"CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016223901","spectrum_index":11745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163072","exact_mass":398.218,"inchikey":"JWGCHGDPSRNTCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.226,"smiles":"CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016223902","spectrum_index":11746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doxefazepam","exact_mass":348.068,"inchikey":"VOJLELRQLPENHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.076,"smiles":"O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO","spectrum_id":"CCMSLIB00016223903","spectrum_index":11747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INTRIPTYLINE","exact_mass":285.152,"inchikey":"OKCODFSHDQKCQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.159,"smiles":"CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc12","spectrum_id":"CCMSLIB00016223904","spectrum_index":11748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indiplon","exact_mass":376.1,"inchikey":"CBIAWPMZSFFRGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.107,"smiles":"CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016223905","spectrum_index":11749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulfaproxyline","exact_mass":334.099,"inchikey":"FBFBRAFXKGRRHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.107,"smiles":"CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1","spectrum_id":"CCMSLIB00016223906","spectrum_index":11750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abunidazole","exact_mass":305.138,"inchikey":"DBOZSKOENGSGEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.146,"smiles":"Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016223907","spectrum_index":11751},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abunidazole","exact_mass":305.138,"inchikey":"DBOZSKOENGSGEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.135,"smiles":"Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016223908","spectrum_index":11752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"127378-46-5","exact_mass":333.136,"inchikey":"VMWQYEAAXYPFCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.144,"smiles":"CC(C)(C)c1cc(C=C2SC(=O)NC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016223909","spectrum_index":11753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XK-469 free acid, (R)-","exact_mass":344.056,"inchikey":"NUQZXROIVGBRGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.064,"smiles":"CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016223910","spectrum_index":11754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-AN-019","exact_mass":517.134,"inchikey":"LCPGCGAJBOWMIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.141,"smiles":"Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016223911","spectrum_index":11755},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OSIP-486823","exact_mass":473.2,"inchikey":"KATLSKIJHJJAEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.19,"smiles":"COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3c2ccc(F)c3)cc(OC)c1OC","spectrum_id":"CCMSLIB00016223912","spectrum_index":11756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OSIP-486823","exact_mass":473.2,"inchikey":"KATLSKIJHJJAEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.208,"smiles":"COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3c2ccc(F)c3)cc(OC)c1OC","spectrum_id":"CCMSLIB00016223913","spectrum_index":11757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acoxatrine","exact_mass":380.21,"inchikey":"WSWPNPUMDWOKAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1","spectrum_id":"CCMSLIB00016223914","spectrum_index":11758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163072","exact_mass":398.218,"inchikey":"JWGCHGDPSRNTCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.226,"smiles":"CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016223915","spectrum_index":11759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INTRIPTYLINE","exact_mass":285.152,"inchikey":"OKCODFSHDQKCQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.16,"smiles":"CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc12","spectrum_id":"CCMSLIB00016223916","spectrum_index":11760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lasofoxifene","exact_mass":413.236,"inchikey":"GXESHMAMLJKROZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.244,"smiles":"Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CC2","spectrum_id":"CCMSLIB00016223917","spectrum_index":11761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deramciclane","exact_mass":301.241,"inchikey":"QOBGWWQAMAPULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.248,"smiles":"CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C","spectrum_id":"CCMSLIB00016223918","spectrum_index":11762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163297","exact_mass":340.178,"inchikey":"HRFANORJFZGBMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.186,"smiles":"CCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)ccc(C#N)c21","spectrum_id":"CCMSLIB00016223919","spectrum_index":11763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"morphine","exact_mass":285.136,"inchikey":"BQJCRHHNABKAKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.144,"smiles":"CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5","spectrum_id":"CCMSLIB00016223920","spectrum_index":11764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro-44-3888","exact_mass":376.175,"inchikey":"BHOGTSLQMNCJHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.183,"smiles":"CC(NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1","spectrum_id":"CCMSLIB00016223921","spectrum_index":11765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciladopa","exact_mass":370.189,"inchikey":"SGEKLKJQLHJVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.197,"smiles":"COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1","spectrum_id":"CCMSLIB00016223922","spectrum_index":11766},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciladopa","exact_mass":370.189,"inchikey":"SGEKLKJQLHJVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.187,"smiles":"COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1","spectrum_id":"CCMSLIB00016223923","spectrum_index":11767},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciladopa","exact_mass":370.189,"inchikey":"SGEKLKJQLHJVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.179,"smiles":"COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1","spectrum_id":"CCMSLIB00016223924","spectrum_index":11768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TACLAMINE","exact_mass":289.183,"inchikey":"BFHGFZIDLRXFJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.19,"smiles":"c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31","spectrum_id":"CCMSLIB00016223925","spectrum_index":11769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doxefazepam","exact_mass":348.067,"inchikey":"VOJLELRQLPENHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.075,"smiles":"O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO","spectrum_id":"CCMSLIB00016223926","spectrum_index":11770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indiplon","exact_mass":376.099,"inchikey":"CBIAWPMZSFFRGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.107,"smiles":"CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016223927","spectrum_index":11771},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abunidazole","exact_mass":305.138,"inchikey":"DBOZSKOENGSGEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.135,"smiles":"Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016223928","spectrum_index":11772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abunidazole","exact_mass":305.138,"inchikey":"DBOZSKOENGSGEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.146,"smiles":"Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016223929","spectrum_index":11773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"127378-46-5","exact_mass":333.137,"inchikey":"VMWQYEAAXYPFCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.145,"smiles":"CC(C)(C)c1cc(C=C2SC(=O)NC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016223930","spectrum_index":11774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XK-469 free acid, (R)-","exact_mass":344.056,"inchikey":"NUQZXROIVGBRGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.064,"smiles":"CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016223931","spectrum_index":11775},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-AN-019","exact_mass":517.133,"inchikey":"LCPGCGAJBOWMIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.123,"smiles":"Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016223932","spectrum_index":11776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-AN-019","exact_mass":517.134,"inchikey":"LCPGCGAJBOWMIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.142,"smiles":"Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016223933","spectrum_index":11777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OSIP-486823","exact_mass":473.2,"inchikey":"KATLSKIJHJJAEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.208,"smiles":"COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3c2ccc(F)c3)cc(OC)c1OC","spectrum_id":"CCMSLIB00016223935","spectrum_index":11778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro-44-3888","exact_mass":376.175,"inchikey":"BHOGTSLQMNCJHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.183,"smiles":"CC(NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1","spectrum_id":"CCMSLIB00016223936","spectrum_index":11779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INTRIPTYLINE","exact_mass":285.152,"inchikey":"OKCODFSHDQKCQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.16,"smiles":"CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc12","spectrum_id":"CCMSLIB00016223937","spectrum_index":11780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lasofoxifene","exact_mass":413.236,"inchikey":"GXESHMAMLJKROZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.244,"smiles":"Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CC2","spectrum_id":"CCMSLIB00016223938","spectrum_index":11781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deramciclane","exact_mass":301.241,"inchikey":"QOBGWWQAMAPULA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.249,"smiles":"CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C","spectrum_id":"CCMSLIB00016223939","spectrum_index":11782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"morphine","exact_mass":285.136,"inchikey":"BQJCRHHNABKAKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.144,"smiles":"CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5","spectrum_id":"CCMSLIB00016223940","spectrum_index":11783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciladopa","exact_mass":370.189,"inchikey":"SGEKLKJQLHJVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.197,"smiles":"COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1","spectrum_id":"CCMSLIB00016223942","spectrum_index":11784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acoxatrine","exact_mass":380.21,"inchikey":"WSWPNPUMDWOKAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.217,"smiles":"CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1","spectrum_id":"CCMSLIB00016223943","spectrum_index":11785},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163072","exact_mass":398.218,"inchikey":"JWGCHGDPSRNTCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.207,"smiles":"CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016223946","spectrum_index":11786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163072","exact_mass":398.218,"inchikey":"JWGCHGDPSRNTCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.225,"smiles":"CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016223947","spectrum_index":11787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doxefazepam","exact_mass":348.068,"inchikey":"VOJLELRQLPENHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.076,"smiles":"O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO","spectrum_id":"CCMSLIB00016223948","spectrum_index":11788},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doxefazepam","exact_mass":348.068,"inchikey":"VOJLELRQLPENHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.058,"smiles":"O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO","spectrum_id":"CCMSLIB00016223949","spectrum_index":11789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indiplon","exact_mass":376.099,"inchikey":"CBIAWPMZSFFRGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.107,"smiles":"CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016223950","spectrum_index":11790},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indiplon","exact_mass":376.099,"inchikey":"CBIAWPMZSFFRGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.089,"smiles":"CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016223951","spectrum_index":11791},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abunidazole","exact_mass":305.138,"inchikey":"DBOZSKOENGSGEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.135,"smiles":"Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016223952","spectrum_index":11792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abunidazole","exact_mass":305.138,"inchikey":"DBOZSKOENGSGEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.146,"smiles":"Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1","spectrum_id":"CCMSLIB00016223953","spectrum_index":11793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"127378-46-5","exact_mass":333.137,"inchikey":"VMWQYEAAXYPFCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.145,"smiles":"CC(C)(C)c1cc(C=C2SC(=O)NC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016223955","spectrum_index":11794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XK-469 free acid, (R)-","exact_mass":344.056,"inchikey":"NUQZXROIVGBRGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.064,"smiles":"CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016223956","spectrum_index":11795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-AN-019","exact_mass":517.134,"inchikey":"LCPGCGAJBOWMIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.142,"smiles":"Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016223957","spectrum_index":11796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OSIP-486823","exact_mass":473.2,"inchikey":"KATLSKIJHJJAEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.208,"smiles":"COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3c2ccc(F)c3)cc(OC)c1OC","spectrum_id":"CCMSLIB00016223958","spectrum_index":11797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"119646-52-5","exact_mass":527.141,"inchikey":"BOOGSGUHOOWQBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.149,"smiles":"CN(CCNCc1c(O)c(Br)cc(C(C)(C)C)c1)CCNC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016223959","spectrum_index":11798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAS-119","exact_mass":505.108,"inchikey":"PLAVWQHGBMTMFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.116,"smiles":"Cc1cc(Nc2c(F)ccc(CC3(C(=O)O)CCN(C(=O)c4c(Cl)c(Cl)ccc4)CC3)n2)n[nH]1","spectrum_id":"CCMSLIB00016223960","spectrum_index":11799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TILOMISOLE","exact_mass":342.023,"inchikey":"PUYFLGQZLHVTHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.031,"smiles":"O=C(O)Cc1c(-c2ccc(Cl)cc2)n2c(nc3ccccc32)s1","spectrum_id":"CCMSLIB00016223961","spectrum_index":11800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cpu-23","exact_mass":502.283,"inchikey":"QFTYEBTUFIFTHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.291,"smiles":"COc1cc2c(cc1)cc(C(C)C1c3cc(OC)c(OC)cc3CCN1C(=O)CN1CCCCC1)cc2","spectrum_id":"CCMSLIB00016223962","spectrum_index":11801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bicalutamide","exact_mass":430.061,"inchikey":"LKJPYSCBVHEWIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.069,"smiles":"CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1","spectrum_id":"CCMSLIB00016223963","spectrum_index":11802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propamidine","exact_mass":312.158,"inchikey":"WTFXJFJYEJZMFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.166,"smiles":"N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1","spectrum_id":"CCMSLIB00016223964","spectrum_index":11803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRELAGLIPTIN","exact_mass":357.16,"inchikey":"IWYJYHUNXVAVAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.168,"smiles":"Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O","spectrum_id":"CCMSLIB00016223965","spectrum_index":11804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162438","exact_mass":597.254,"inchikey":"GITZDAJUYIVNNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.262,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016223966","spectrum_index":11805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5842 free base","exact_mass":300.176,"inchikey":"SBVRDBPUULCCRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.183,"smiles":"Fc1ccc(C2=CCN(CCCCn3cncn3)CC2)cc1","spectrum_id":"CCMSLIB00016223967","spectrum_index":11806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clebopride","exact_mass":373.156,"inchikey":"BVPWJMCABCPUQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.164,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016223968","spectrum_index":11807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2094083","exact_mass":438.165,"inchikey":"WOAZCBPWCCREDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.173,"smiles":"CCNC(=O)C1OC(n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)C(O)C1O","spectrum_id":"CCMSLIB00016223969","spectrum_index":11808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talmapimod","exact_mass":512.199,"inchikey":"ZMELOYOKMZBMRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.207,"smiles":"CC1CN(C(=O)c2c(Cl)cc3c(c2)c(C(=O)C(=O)N(C)C)cn3C)C(C)CN1Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016223970","spectrum_index":11809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxiglutatione","exact_mass":612.155,"inchikey":"YPZRWBKMTBYPTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.163,"smiles":"NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016223971","spectrum_index":11810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"951155-18-3","exact_mass":348.22,"inchikey":"UXIPFQUBOVWAQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.228,"smiles":"CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1","spectrum_id":"CCMSLIB00016223972","spectrum_index":11811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rebamipide","exact_mass":370.072,"inchikey":"ALLWOAVDORUJLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.08,"smiles":"O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016223973","spectrum_index":11812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAMPRAMINE","exact_mass":356.201,"inchikey":"WRHGGQFJPWBBTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.208,"smiles":"CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2c1nccc2","spectrum_id":"CCMSLIB00016223974","spectrum_index":11813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darifenacin","exact_mass":426.231,"inchikey":"HXGBXQDTNZMWGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.239,"smiles":"NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1","spectrum_id":"CCMSLIB00016223975","spectrum_index":11814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Presatovir","exact_mass":531.182,"inchikey":"GOFXWTVKPWJNGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.19,"smiles":"Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1","spectrum_id":"CCMSLIB00016223976","spectrum_index":11815},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"batimastat","exact_mass":477.176,"inchikey":"XFILPEOLDIKJHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.165,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO","spectrum_id":"CCMSLIB00016223977","spectrum_index":11816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"batimastat","exact_mass":477.176,"inchikey":"XFILPEOLDIKJHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.183,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO","spectrum_id":"CCMSLIB00016223978","spectrum_index":11817},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Temocapril","exact_mass":476.144,"inchikey":"FIQOFIRCTOWDOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.134,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016223980","spectrum_index":11818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Temocapril","exact_mass":476.144,"inchikey":"FIQOFIRCTOWDOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.152,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016223981","spectrum_index":11819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CS-526","exact_mass":339.175,"inchikey":"NXPLYKRKIFPEOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.183,"smiles":"Cc1c(C)n(CC2CC2C)c2c(OCc3ccc(F)cc3)nncc12","spectrum_id":"CCMSLIB00016223982","spectrum_index":11820},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"104060-12-0","exact_mass":526.195,"inchikey":"QLNAYPDWIWUVHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.184,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(OCC(O)CO)cc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016223984","spectrum_index":11821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.224,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016223985","spectrum_index":11822},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.206,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016223986","spectrum_index":11823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ravuconazole","exact_mass":437.112,"inchikey":"OPAHEYNNJWPQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.12,"smiles":"CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016223987","spectrum_index":11824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5842 free base","exact_mass":300.175,"inchikey":"SBVRDBPUULCCRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.183,"smiles":"Fc1ccc(C2=CCN(CCCCn3cncn3)CC2)cc1","spectrum_id":"CCMSLIB00016223988","spectrum_index":11825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butanamide","exact_mass":318.074,"inchikey":"KDHNDVXHMRYACP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.082,"smiles":"NC(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016223989","spectrum_index":11826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"119646-52-5","exact_mass":527.141,"inchikey":"BOOGSGUHOOWQBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.149,"smiles":"CN(CCNCc1c(O)c(Br)cc(C(C)(C)C)c1)CCNC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016223990","spectrum_index":11827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"951155-18-3","exact_mass":348.221,"inchikey":"UXIPFQUBOVWAQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.229,"smiles":"CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1","spectrum_id":"CCMSLIB00016223991","spectrum_index":11828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAMPRAMINE","exact_mass":356.201,"inchikey":"WRHGGQFJPWBBTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.208,"smiles":"CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2c1nccc2","spectrum_id":"CCMSLIB00016223992","spectrum_index":11829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAS-119","exact_mass":505.109,"inchikey":"PLAVWQHGBMTMFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.117,"smiles":"Cc1cc(Nc2c(F)ccc(CC3(C(=O)O)CCN(C(=O)c4c(Cl)c(Cl)ccc4)CC3)n2)n[nH]1","spectrum_id":"CCMSLIB00016223993","spectrum_index":11830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TILOMISOLE","exact_mass":342.023,"inchikey":"PUYFLGQZLHVTHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.031,"smiles":"O=C(O)Cc1c(-c2ccc(Cl)cc2)n2c(nc3ccccc32)s1","spectrum_id":"CCMSLIB00016223994","spectrum_index":11831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CS-526","exact_mass":339.175,"inchikey":"NXPLYKRKIFPEOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.183,"smiles":"Cc1c(C)n(CC2CC2C)c2c(OCc3ccc(F)cc3)nncc12","spectrum_id":"CCMSLIB00016223995","spectrum_index":11832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cpu-23","exact_mass":502.283,"inchikey":"QFTYEBTUFIFTHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.291,"smiles":"COc1cc2c(cc1)cc(C(C)C1c3cc(OC)c(OC)cc3CCN1C(=O)CN1CCCCC1)cc2","spectrum_id":"CCMSLIB00016223996","spectrum_index":11833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bicalutamide","exact_mass":430.061,"inchikey":"LKJPYSCBVHEWIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.069,"smiles":"CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1","spectrum_id":"CCMSLIB00016223997","spectrum_index":11834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propamidine","exact_mass":312.158,"inchikey":"WTFXJFJYEJZMFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.166,"smiles":"N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1","spectrum_id":"CCMSLIB00016223998","spectrum_index":11835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRELAGLIPTIN","exact_mass":357.16,"inchikey":"IWYJYHUNXVAVAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.168,"smiles":"Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O","spectrum_id":"CCMSLIB00016223999","spectrum_index":11836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162438","exact_mass":597.255,"inchikey":"GITZDAJUYIVNNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.262,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016224000","spectrum_index":11837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clebopride","exact_mass":373.156,"inchikey":"BVPWJMCABCPUQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.164,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016224001","spectrum_index":11838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2094083","exact_mass":438.165,"inchikey":"WOAZCBPWCCREDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.173,"smiles":"CCNC(=O)C1OC(n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)C(O)C1O","spectrum_id":"CCMSLIB00016224002","spectrum_index":11839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talmapimod","exact_mass":512.199,"inchikey":"ZMELOYOKMZBMRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.207,"smiles":"CC1CN(C(=O)c2c(Cl)cc3c(c2)c(C(=O)C(=O)N(C)C)cn3C)C(C)CN1Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016224003","spectrum_index":11840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxiglutatione","exact_mass":612.155,"inchikey":"YPZRWBKMTBYPTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.163,"smiles":"NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016224004","spectrum_index":11841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rebamipide","exact_mass":370.072,"inchikey":"ALLWOAVDORUJLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.08,"smiles":"O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016224005","spectrum_index":11842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darifenacin","exact_mass":426.231,"inchikey":"HXGBXQDTNZMWGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.239,"smiles":"NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1","spectrum_id":"CCMSLIB00016224006","spectrum_index":11843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"batimastat","exact_mass":477.176,"inchikey":"XFILPEOLDIKJHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.183,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO","spectrum_id":"CCMSLIB00016224007","spectrum_index":11844},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"batimastat","exact_mass":477.176,"inchikey":"XFILPEOLDIKJHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.165,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO","spectrum_id":"CCMSLIB00016224008","spectrum_index":11845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Presatovir","exact_mass":531.182,"inchikey":"GOFXWTVKPWJNGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.19,"smiles":"Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1","spectrum_id":"CCMSLIB00016224009","spectrum_index":11846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Temocapril","exact_mass":476.145,"inchikey":"FIQOFIRCTOWDOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.153,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016224010","spectrum_index":11847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.215,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.223,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016224013","spectrum_index":11848},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.215,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.205,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016224014","spectrum_index":11849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ravuconazole","exact_mass":437.112,"inchikey":"OPAHEYNNJWPQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.12,"smiles":"CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016224015","spectrum_index":11850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dibrompropamidine","exact_mass":467.979,"inchikey":"GMJFVGRUYJHMCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.987,"smiles":"N=C(N)c1cc(Br)c(OCCCOc2c(Br)cc(C(=N)N)cc2)cc1","spectrum_id":"CCMSLIB00016224016","spectrum_index":11851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-5842 free base","exact_mass":300.176,"inchikey":"SBVRDBPUULCCRA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.183,"smiles":"Fc1ccc(C2=CCN(CCCCn3cncn3)CC2)cc1","spectrum_id":"CCMSLIB00016224017","spectrum_index":11852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"119646-52-5","exact_mass":527.141,"inchikey":"BOOGSGUHOOWQBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.149,"smiles":"CN(CCNCc1c(O)c(Br)cc(C(C)(C)C)c1)CCNC(=O)c1c(N)nc(N)c(Cl)n1","spectrum_id":"CCMSLIB00016224018","spectrum_index":11853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAMPRAMINE","exact_mass":356.201,"inchikey":"WRHGGQFJPWBBTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.209,"smiles":"CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2c1nccc2","spectrum_id":"CCMSLIB00016224019","spectrum_index":11854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAS-119","exact_mass":505.108,"inchikey":"PLAVWQHGBMTMFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.116,"smiles":"Cc1cc(Nc2c(F)ccc(CC3(C(=O)O)CCN(C(=O)c4c(Cl)c(Cl)ccc4)CC3)n2)n[nH]1","spectrum_id":"CCMSLIB00016224020","spectrum_index":11855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TILOMISOLE","exact_mass":342.023,"inchikey":"PUYFLGQZLHVTHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.031,"smiles":"O=C(O)Cc1c(-c2ccc(Cl)cc2)n2c(nc3ccccc32)s1","spectrum_id":"CCMSLIB00016224021","spectrum_index":11856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CS-526","exact_mass":339.175,"inchikey":"NXPLYKRKIFPEOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.183,"smiles":"Cc1c(C)n(CC2CC2C)c2c(OCc3ccc(F)cc3)nncc12","spectrum_id":"CCMSLIB00016224022","spectrum_index":11857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cpu-23","exact_mass":502.284,"inchikey":"QFTYEBTUFIFTHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.291,"smiles":"COc1cc2c(cc1)cc(C(C)C1c3cc(OC)c(OC)cc3CCN1C(=O)CN1CCCCC1)cc2","spectrum_id":"CCMSLIB00016224023","spectrum_index":11858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bicalutamide","exact_mass":430.06,"inchikey":"LKJPYSCBVHEWIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.068,"smiles":"CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1","spectrum_id":"CCMSLIB00016224024","spectrum_index":11859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propamidine","exact_mass":312.159,"inchikey":"WTFXJFJYEJZMFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.167,"smiles":"N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1","spectrum_id":"CCMSLIB00016224025","spectrum_index":11860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRELAGLIPTIN","exact_mass":357.16,"inchikey":"IWYJYHUNXVAVAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.168,"smiles":"Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O","spectrum_id":"CCMSLIB00016224026","spectrum_index":11861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162438","exact_mass":597.255,"inchikey":"GITZDAJUYIVNNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.263,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O","spectrum_id":"CCMSLIB00016224028","spectrum_index":11862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clebopride","exact_mass":373.156,"inchikey":"BVPWJMCABCPUQY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.164,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016224029","spectrum_index":11863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2094083","exact_mass":438.166,"inchikey":"WOAZCBPWCCREDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.173,"smiles":"CCNC(=O)C1OC(n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)C(O)C1O","spectrum_id":"CCMSLIB00016224030","spectrum_index":11864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talmapimod","exact_mass":512.199,"inchikey":"ZMELOYOKMZBMRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.207,"smiles":"CC1CN(C(=O)c2c(Cl)cc3c(c2)c(C(=O)C(=O)N(C)C)cn3C)C(C)CN1Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016224031","spectrum_index":11865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxiglutatione","exact_mass":612.155,"inchikey":"YPZRWBKMTBYPTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.163,"smiles":"NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016224032","spectrum_index":11866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"951155-18-3","exact_mass":348.221,"inchikey":"UXIPFQUBOVWAQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.229,"smiles":"CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1","spectrum_id":"CCMSLIB00016224033","spectrum_index":11867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rebamipide","exact_mass":370.072,"inchikey":"ALLWOAVDORUJLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.08,"smiles":"O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016224034","spectrum_index":11868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Darifenacin","exact_mass":426.231,"inchikey":"HXGBXQDTNZMWGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.239,"smiles":"NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1","spectrum_id":"CCMSLIB00016224035","spectrum_index":11869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Presatovir","exact_mass":531.182,"inchikey":"GOFXWTVKPWJNGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.19,"smiles":"Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1","spectrum_id":"CCMSLIB00016224036","spectrum_index":11870},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"batimastat","exact_mass":477.176,"inchikey":"XFILPEOLDIKJHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.165,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO","spectrum_id":"CCMSLIB00016224037","spectrum_index":11871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"batimastat","exact_mass":477.176,"inchikey":"XFILPEOLDIKJHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.183,"smiles":"CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO","spectrum_id":"CCMSLIB00016224038","spectrum_index":11872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Temocapril","exact_mass":476.145,"inchikey":"FIQOFIRCTOWDOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.152,"smiles":"CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016224040","spectrum_index":11873},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.205,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016224041","spectrum_index":11874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OT-R antagonist 1","exact_mass":471.216,"inchikey":"IBXGJPAYWMFXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.223,"smiles":"CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1","spectrum_id":"CCMSLIB00016224042","spectrum_index":11875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ravuconazole","exact_mass":437.112,"inchikey":"OPAHEYNNJWPQPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.12,"smiles":"CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016224043","spectrum_index":11876},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CS-526","exact_mass":339.174,"inchikey":"NXPLYKRKIFPEOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.209,"smiles":"Cc1c(C)n(CC2CC2C)c2c(OCc3ccc(F)cc3)nncc12","spectrum_id":"CCMSLIB00016224044","spectrum_index":11877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lobeline","exact_mass":337.204,"inchikey":"MXYUKLILVYORSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.212,"smiles":"CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1","spectrum_id":"CCMSLIB00016224045","spectrum_index":11878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amentoflavone","exact_mass":538.09,"inchikey":"YUSWMAULDXZHPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.098,"smiles":"O=c1cc(-c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00016224046","spectrum_index":11879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPL-100","exact_mass":624.298,"inchikey":"QAHLFXYLXBBCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.306,"smiles":"COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224047","spectrum_index":11880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranidipine","exact_mass":448.163,"inchikey":"XTFPDGZNWTZCMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.171,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016224048","spectrum_index":11881},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bambuterol","exact_mass":367.211,"inchikey":"ANZXOIAKUNOVQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.2,"smiles":"CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016224049","spectrum_index":11882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bambuterol","exact_mass":367.211,"inchikey":"ANZXOIAKUNOVQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.218,"smiles":"CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016224050","spectrum_index":11883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rho-Kinase-IN-1","exact_mass":352.172,"inchikey":"DPZSYTMLVCLGRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.18,"smiles":"CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1","spectrum_id":"CCMSLIB00016224051","spectrum_index":11884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trazodone","exact_mass":371.151,"inchikey":"PHLBKPHSAVXXEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.159,"smiles":"O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12","spectrum_id":"CCMSLIB00016224052","spectrum_index":11885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Patamostat","exact_mass":412.121,"inchikey":"ILRQPCQIFIURTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.128,"smiles":"NC(N)=Nc1ccc(C(=O)Oc2ccc(SCCN3C(=O)CCC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016224053","spectrum_index":11886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmutinib","exact_mass":486.184,"inchikey":"FDMQDKQUTRLUBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.192,"smiles":"C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1","spectrum_id":"CCMSLIB00016224054","spectrum_index":11887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipoxizine","exact_mass":381.23,"inchikey":"SCMPXORBOTWFTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.238,"smiles":"OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016224056","spectrum_index":11888},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7WVZ3C3PMQ","exact_mass":483.194,"inchikey":"UBCBHGGCRITWCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.184,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016224057","spectrum_index":11889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7WVZ3C3PMQ","exact_mass":483.194,"inchikey":"UBCBHGGCRITWCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.202,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016224058","spectrum_index":11890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"metergoline","exact_mass":403.226,"inchikey":"WZHJKEUHNJHDLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.234,"smiles":"CN1CC(CNC(=O)OCc2ccccc2)CC2c3c4c(cn(C)c4ccc3)CC21","spectrum_id":"CCMSLIB00016224059","spectrum_index":11891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUTEMAZEPAM","exact_mass":318.057,"inchikey":"RMFYWNFETXNTIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.065,"smiles":"CN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016224061","spectrum_index":11892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC391","exact_mass":470.16,"inchikey":"VVMLDGSRRCALKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.168,"smiles":"O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224062","spectrum_index":11893},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163563","exact_mass":605.213,"inchikey":"UVONNLWCUOJGOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.203,"smiles":"CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016224063","spectrum_index":11894},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163563","exact_mass":605.213,"inchikey":"UVONNLWCUOJGOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":644.177,"smiles":"CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016224064","spectrum_index":11895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163563","exact_mass":605.213,"inchikey":"UVONNLWCUOJGOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.221,"smiles":"CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016224065","spectrum_index":11896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"410544-95-5","exact_mass":430.111,"inchikey":"DIDKWCOCQJWMDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.119,"smiles":"O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O","spectrum_id":"CCMSLIB00016224066","spectrum_index":11897},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"410544-95-5","exact_mass":430.111,"inchikey":"DIDKWCOCQJWMDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.101,"smiles":"O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O","spectrum_id":"CCMSLIB00016224067","spectrum_index":11898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 487","exact_mass":603.209,"inchikey":"WQTKNBPCJKRYPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.216,"smiles":"CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1","spectrum_id":"CCMSLIB00016224069","spectrum_index":11899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162732","exact_mass":450.146,"inchikey":"YXGFNYIBKSWXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.154,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl","spectrum_id":"CCMSLIB00016224070","spectrum_index":11900},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162732","exact_mass":450.145,"inchikey":"YXGFNYIBKSWXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.135,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl","spectrum_id":"CCMSLIB00016224071","spectrum_index":11901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.154,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.162,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016224072","spectrum_index":11902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUNIXIN","exact_mass":296.074,"inchikey":"NOOCSNJCXJYGPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.082,"smiles":"Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1","spectrum_id":"CCMSLIB00016224074","spectrum_index":11903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL346538","exact_mass":532.279,"inchikey":"TWOSZZZGHRJMJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.287,"smiles":"CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1","spectrum_id":"CCMSLIB00016224075","spectrum_index":11904},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL914256","exact_mass":440.313,"inchikey":"HIUMAMXYHQPACW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.303,"smiles":"CC(C)COc1c2cc(C(=O)NC3CCN(CCN4CCCCCC4)CC3)[nH]c2ccc1","spectrum_id":"CCMSLIB00016224077","spectrum_index":11905},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL914256","exact_mass":440.313,"inchikey":"HIUMAMXYHQPACW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.348,"smiles":"CC(C)COc1c2cc(C(=O)NC3CCN(CCN4CCCCCC4)CC3)[nH]c2ccc1","spectrum_id":"CCMSLIB00016224078","spectrum_index":11906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bambuterol","exact_mass":367.212,"inchikey":"ANZXOIAKUNOVQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.219,"smiles":"CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016224079","spectrum_index":11907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trazodone","exact_mass":371.152,"inchikey":"PHLBKPHSAVXXEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.16,"smiles":"O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12","spectrum_id":"CCMSLIB00016224080","spectrum_index":11908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Patamostat","exact_mass":412.121,"inchikey":"ILRQPCQIFIURTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.129,"smiles":"NC(N)=Nc1ccc(C(=O)Oc2ccc(SCCN3C(=O)CCC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016224081","spectrum_index":11909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lobeline","exact_mass":337.205,"inchikey":"MXYUKLILVYORSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.213,"smiles":"CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1","spectrum_id":"CCMSLIB00016224082","spectrum_index":11910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7WVZ3C3PMQ","exact_mass":483.195,"inchikey":"UBCBHGGCRITWCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.203,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016224083","spectrum_index":11911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amentoflavone","exact_mass":538.09,"inchikey":"YUSWMAULDXZHPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.098,"smiles":"O=c1cc(-c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00016224084","spectrum_index":11912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC391","exact_mass":470.161,"inchikey":"VVMLDGSRRCALKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.168,"smiles":"O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224085","spectrum_index":11913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 487","exact_mass":603.21,"inchikey":"WQTKNBPCJKRYPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.218,"smiles":"CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1","spectrum_id":"CCMSLIB00016224086","spectrum_index":11914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPL-100","exact_mass":624.298,"inchikey":"QAHLFXYLXBBCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.306,"smiles":"COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224087","spectrum_index":11915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rho-Kinase-IN-1","exact_mass":352.173,"inchikey":"DPZSYTMLVCLGRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.18,"smiles":"CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1","spectrum_id":"CCMSLIB00016224088","spectrum_index":11916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmutinib","exact_mass":486.184,"inchikey":"FDMQDKQUTRLUBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.192,"smiles":"C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1","spectrum_id":"CCMSLIB00016224089","spectrum_index":11917},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipoxizine","exact_mass":381.231,"inchikey":"SCMPXORBOTWFTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.221,"smiles":"OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016224090","spectrum_index":11918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipoxizine","exact_mass":381.231,"inchikey":"SCMPXORBOTWFTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.239,"smiles":"OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016224091","spectrum_index":11919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"metergoline","exact_mass":403.227,"inchikey":"WZHJKEUHNJHDLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.235,"smiles":"CN1CC(CNC(=O)OCc2ccccc2)CC2c3c4c(cn(C)c4ccc3)CC21","spectrum_id":"CCMSLIB00016224092","spectrum_index":11920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUNIXIN","exact_mass":296.078,"inchikey":"NOOCSNJCXJYGPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.085,"smiles":"Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1","spectrum_id":"CCMSLIB00016224093","spectrum_index":11921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUTEMAZEPAM","exact_mass":318.057,"inchikey":"RMFYWNFETXNTIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.065,"smiles":"CN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016224094","spectrum_index":11922},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163563","exact_mass":605.214,"inchikey":"UVONNLWCUOJGOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.204,"smiles":"CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016224095","spectrum_index":11923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163563","exact_mass":605.214,"inchikey":"UVONNLWCUOJGOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.222,"smiles":"CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016224096","spectrum_index":11924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"410544-95-5","exact_mass":430.112,"inchikey":"DIDKWCOCQJWMDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.119,"smiles":"O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O","spectrum_id":"CCMSLIB00016224097","spectrum_index":11925},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"410544-95-5","exact_mass":430.112,"inchikey":"DIDKWCOCQJWMDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.101,"smiles":"O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O","spectrum_id":"CCMSLIB00016224098","spectrum_index":11926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162732","exact_mass":450.147,"inchikey":"YXGFNYIBKSWXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.154,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl","spectrum_id":"CCMSLIB00016224099","spectrum_index":11927},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.155,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.118,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016224101","spectrum_index":11928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.155,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.162,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016224102","spectrum_index":11929},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.155,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.144,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016224103","spectrum_index":11930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bovinic acid","exact_mass":280.241,"inchikey":"JBYXPOFIGCOSSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.249,"smiles":"CCCCCCC=CC=CCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00016224104","spectrum_index":11931},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL346538","exact_mass":532.279,"inchikey":"TWOSZZZGHRJMJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.276,"smiles":"CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1","spectrum_id":"CCMSLIB00016224105","spectrum_index":11932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL346538","exact_mass":532.279,"inchikey":"TWOSZZZGHRJMJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.286,"smiles":"CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1","spectrum_id":"CCMSLIB00016224106","spectrum_index":11933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranidipine","exact_mass":448.164,"inchikey":"XTFPDGZNWTZCMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.172,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016224107","spectrum_index":11934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Patamostat","exact_mass":412.121,"inchikey":"ILRQPCQIFIURTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.129,"smiles":"NC(N)=Nc1ccc(C(=O)Oc2ccc(SCCN3C(=O)CCC3=O)cc2)cc1","spectrum_id":"CCMSLIB00016224108","spectrum_index":11935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lobeline","exact_mass":337.205,"inchikey":"MXYUKLILVYORSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.212,"smiles":"CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1","spectrum_id":"CCMSLIB00016224109","spectrum_index":11936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amentoflavone","exact_mass":538.09,"inchikey":"YUSWMAULDXZHPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.098,"smiles":"O=c1cc(-c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00016224110","spectrum_index":11937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPL-100","exact_mass":624.298,"inchikey":"QAHLFXYLXBBCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.306,"smiles":"COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224111","spectrum_index":11938},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bambuterol","exact_mass":367.21,"inchikey":"ANZXOIAKUNOVQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.2,"smiles":"CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016224112","spectrum_index":11939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bambuterol","exact_mass":367.21,"inchikey":"ANZXOIAKUNOVQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.218,"smiles":"CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016224113","spectrum_index":11940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rho-Kinase-IN-1","exact_mass":352.172,"inchikey":"DPZSYTMLVCLGRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.18,"smiles":"CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1","spectrum_id":"CCMSLIB00016224115","spectrum_index":11941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trazodone","exact_mass":371.152,"inchikey":"PHLBKPHSAVXXEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.16,"smiles":"O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12","spectrum_id":"CCMSLIB00016224116","spectrum_index":11942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olmutinib","exact_mass":486.183,"inchikey":"FDMQDKQUTRLUBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.191,"smiles":"C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1","spectrum_id":"CCMSLIB00016224117","spectrum_index":11943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipoxizine","exact_mass":381.231,"inchikey":"SCMPXORBOTWFTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.239,"smiles":"OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016224118","spectrum_index":11944},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipoxizine","exact_mass":381.231,"inchikey":"SCMPXORBOTWFTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.221,"smiles":"OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016224120","spectrum_index":11945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7WVZ3C3PMQ","exact_mass":483.194,"inchikey":"UBCBHGGCRITWCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.202,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016224121","spectrum_index":11946},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7WVZ3C3PMQ","exact_mass":483.194,"inchikey":"UBCBHGGCRITWCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.184,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)cc1","spectrum_id":"CCMSLIB00016224122","spectrum_index":11947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"metergoline","exact_mass":403.227,"inchikey":"WZHJKEUHNJHDLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.234,"smiles":"CN1CC(CNC(=O)OCc2ccccc2)CC2c3c4c(cn(C)c4ccc3)CC21","spectrum_id":"CCMSLIB00016224123","spectrum_index":11948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUTEMAZEPAM","exact_mass":318.056,"inchikey":"RMFYWNFETXNTIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.064,"smiles":"CN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016224124","spectrum_index":11949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC391","exact_mass":470.16,"inchikey":"VVMLDGSRRCALKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.167,"smiles":"O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224125","spectrum_index":11950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163563","exact_mass":605.214,"inchikey":"UVONNLWCUOJGOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.222,"smiles":"CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016224126","spectrum_index":11951},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163563","exact_mass":605.214,"inchikey":"UVONNLWCUOJGOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":628.204,"smiles":"CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016224127","spectrum_index":11952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"410544-95-5","exact_mass":430.111,"inchikey":"DIDKWCOCQJWMDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.119,"smiles":"O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O","spectrum_id":"CCMSLIB00016224128","spectrum_index":11953},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"410544-95-5","exact_mass":430.111,"inchikey":"DIDKWCOCQJWMDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.101,"smiles":"O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O","spectrum_id":"CCMSLIB00016224129","spectrum_index":11954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG 487","exact_mass":603.211,"inchikey":"WQTKNBPCJKRYPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.218,"smiles":"CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1","spectrum_id":"CCMSLIB00016224131","spectrum_index":11955},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162732","exact_mass":450.146,"inchikey":"YXGFNYIBKSWXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.11,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl","spectrum_id":"CCMSLIB00016224132","spectrum_index":11956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162732","exact_mass":450.146,"inchikey":"YXGFNYIBKSWXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.154,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl","spectrum_id":"CCMSLIB00016224133","spectrum_index":11957},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162732","exact_mass":450.146,"inchikey":"YXGFNYIBKSWXFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.136,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl","spectrum_id":"CCMSLIB00016224134","spectrum_index":11958},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.154,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.144,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016224135","spectrum_index":11959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch 42495","exact_mass":411.154,"inchikey":"ZVQXPUMRSJGLSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.162,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C","spectrum_id":"CCMSLIB00016224136","spectrum_index":11960},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL346538","exact_mass":532.278,"inchikey":"TWOSZZZGHRJMJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.276,"smiles":"CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1","spectrum_id":"CCMSLIB00016224137","spectrum_index":11961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL346538","exact_mass":532.278,"inchikey":"TWOSZZZGHRJMJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.286,"smiles":"CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1","spectrum_id":"CCMSLIB00016224138","spectrum_index":11962},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranidipine","exact_mass":448.163,"inchikey":"XTFPDGZNWTZCMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.153,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016224139","spectrum_index":11963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranidipine","exact_mass":448.163,"inchikey":"XTFPDGZNWTZCMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.171,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016224140","spectrum_index":11964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162911","exact_mass":526.332,"inchikey":"DMZIOQUUZNCOJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.34,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(F)ccc1","spectrum_id":"CCMSLIB00016224141","spectrum_index":11965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AR-709","exact_mass":534.179,"inchikey":"ASSNCSVJAZEMQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.186,"smiles":"COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4c3cc(Cl)cc4)oc2c1OC","spectrum_id":"CCMSLIB00016224142","spectrum_index":11966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WX-UK1","exact_mass":613.331,"inchikey":"ISJSHQTWOHGCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.339,"smiles":"CCOC(=O)N1CCN(C(=O)C(Cc2cc(C(=N)N)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1","spectrum_id":"CCMSLIB00016224143","spectrum_index":11967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AB-001","exact_mass":349.241,"inchikey":"SHWDYCMMUPPWQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.249,"smiles":"CCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21","spectrum_id":"CCMSLIB00016224144","spectrum_index":11968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"133790-13-3","exact_mass":453.201,"inchikey":"PBRWGFLPYQYNGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.209,"smiles":"NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2","spectrum_id":"CCMSLIB00016224145","spectrum_index":11969},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"133790-13-3","exact_mass":453.201,"inchikey":"PBRWGFLPYQYNGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.191,"smiles":"NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2","spectrum_id":"CCMSLIB00016224146","spectrum_index":11970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04634817","exact_mass":511.278,"inchikey":"MCRWZBYTLVCCJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.286,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1","spectrum_id":"CCMSLIB00016224147","spectrum_index":11971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIPHENIDOL","exact_mass":309.209,"inchikey":"OGAKLTJNUQRZJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.217,"smiles":"OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224149","spectrum_index":11972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imanixil","exact_mass":394.136,"inchikey":"FUSNOPLQVRUIIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.144,"smiles":"CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1","spectrum_id":"CCMSLIB00016224151","spectrum_index":11973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tienoxolol","exact_mass":420.172,"inchikey":"PHMRLCQEIQGCHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.18,"smiles":"CCOC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(NC(=O)c2cccs2)c1","spectrum_id":"CCMSLIB00016224152","spectrum_index":11974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNS-314","exact_mass":430.044,"inchikey":"FAYAUAZLLLJJGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.052,"smiles":"O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2c3sccc3ncn2)s1","spectrum_id":"CCMSLIB00016224153","spectrum_index":11975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AAD-2004","exact_mass":325.093,"inchikey":"UTMVACIBQLDZLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.101,"smiles":"O=C(O)c1c(O)ccc(NCCc2ccc(C(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00016224154","spectrum_index":11976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209984-68-9","exact_mass":409.2,"inchikey":"JURYTIUJMYPBNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.208,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016224155","spectrum_index":11977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GXG8RE2C2M","exact_mass":507.265,"inchikey":"PZYIJRSFWXQALO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.272,"smiles":"Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)cc(C)n4C)cc3)CC2)c1","spectrum_id":"CCMSLIB00016224157","spectrum_index":11978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aurora B inhibitor 1","exact_mass":529.181,"inchikey":"SLUHYAXFRJQTGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.189,"smiles":"Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(OC3CCN(C(=O)c4c(F)ccc(Cl)c4)C3)n2)n[nH]1","spectrum_id":"CCMSLIB00016224158","spectrum_index":11979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bmy 22089","exact_mass":438.151,"inchikey":"VIMMECPCYZXUCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.158,"smiles":"Cn1nnnc1C(C=CC1CC(O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016224159","spectrum_index":11980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL426829","exact_mass":447.169,"inchikey":"UZJAIYJXBYWENR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.176,"smiles":"O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2","spectrum_id":"CCMSLIB00016224162","spectrum_index":11981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162737","exact_mass":462.158,"inchikey":"JCHHANWEZJOXRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.165,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C)cc3)n2)CC1","spectrum_id":"CCMSLIB00016224163","spectrum_index":11982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DTXSID1048170","exact_mass":421.134,"inchikey":"PSILZZNMGXTOOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.142,"smiles":"CC(C)(C)c1csc(-c2cc3c(ccc(OCc4ccccc4CC(=O)O)c3)o2)n1","spectrum_id":"CCMSLIB00016224164","spectrum_index":11983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162911","exact_mass":526.332,"inchikey":"DMZIOQUUZNCOJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.34,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(F)ccc1","spectrum_id":"CCMSLIB00016224165","spectrum_index":11984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNS-314","exact_mass":430.044,"inchikey":"FAYAUAZLLLJJGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.052,"smiles":"O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2c3sccc3ncn2)s1","spectrum_id":"CCMSLIB00016224166","spectrum_index":11985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AR-709","exact_mass":534.179,"inchikey":"ASSNCSVJAZEMQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.187,"smiles":"COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4c3cc(Cl)cc4)oc2c1OC","spectrum_id":"CCMSLIB00016224167","spectrum_index":11986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WX-UK1","exact_mass":613.329,"inchikey":"ISJSHQTWOHGCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.337,"smiles":"CCOC(=O)N1CCN(C(=O)C(Cc2cc(C(=N)N)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1","spectrum_id":"CCMSLIB00016224168","spectrum_index":11987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"133790-13-3","exact_mass":453.202,"inchikey":"PBRWGFLPYQYNGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.21,"smiles":"NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2","spectrum_id":"CCMSLIB00016224169","spectrum_index":11988},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"133790-13-3","exact_mass":453.202,"inchikey":"PBRWGFLPYQYNGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.192,"smiles":"NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2","spectrum_id":"CCMSLIB00016224170","spectrum_index":11989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04634817","exact_mass":511.278,"inchikey":"MCRWZBYTLVCCJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.286,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1","spectrum_id":"CCMSLIB00016224171","spectrum_index":11990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imanixil","exact_mass":394.137,"inchikey":"FUSNOPLQVRUIIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.145,"smiles":"CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1","spectrum_id":"CCMSLIB00016224172","spectrum_index":11991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tienoxolol","exact_mass":420.173,"inchikey":"PHMRLCQEIQGCHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.181,"smiles":"CCOC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(NC(=O)c2cccs2)c1","spectrum_id":"CCMSLIB00016224173","spectrum_index":11992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AAD-2004","exact_mass":325.093,"inchikey":"UTMVACIBQLDZLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.1,"smiles":"O=C(O)c1c(O)ccc(NCCc2ccc(C(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00016224174","spectrum_index":11993},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209984-68-9","exact_mass":409.2,"inchikey":"JURYTIUJMYPBNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.19,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016224175","spectrum_index":11994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209984-68-9","exact_mass":409.2,"inchikey":"JURYTIUJMYPBNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.208,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016224176","spectrum_index":11995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GXG8RE2C2M","exact_mass":507.264,"inchikey":"PZYIJRSFWXQALO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.272,"smiles":"Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)cc(C)n4C)cc3)CC2)c1","spectrum_id":"CCMSLIB00016224177","spectrum_index":11996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aurora B inhibitor 1","exact_mass":529.181,"inchikey":"SLUHYAXFRJQTGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.189,"smiles":"Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(OC3CCN(C(=O)c4c(F)ccc(Cl)c4)C3)n2)n[nH]1","spectrum_id":"CCMSLIB00016224178","spectrum_index":11997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bmy 22089","exact_mass":438.151,"inchikey":"VIMMECPCYZXUCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.158,"smiles":"Cn1nnnc1C(C=CC1CC(O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016224179","spectrum_index":11998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-9819","exact_mass":492.152,"inchikey":"ZRJDPTREGVHMGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.16,"smiles":"CCNC(=O)c1nc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O","spectrum_id":"CCMSLIB00016224180","spectrum_index":11999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162737","exact_mass":462.158,"inchikey":"JCHHANWEZJOXRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.165,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C)cc3)n2)CC1","spectrum_id":"CCMSLIB00016224182","spectrum_index":12000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DTXSID1048170","exact_mass":421.135,"inchikey":"PSILZZNMGXTOOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.143,"smiles":"CC(C)(C)c1csc(-c2cc3c(ccc(OCc4ccccc4CC(=O)O)c3)o2)n1","spectrum_id":"CCMSLIB00016224183","spectrum_index":12001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AB-001","exact_mass":349.241,"inchikey":"SHWDYCMMUPPWQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.249,"smiles":"CCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21","spectrum_id":"CCMSLIB00016224184","spectrum_index":12002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162911","exact_mass":526.332,"inchikey":"DMZIOQUUZNCOJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.34,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(F)ccc1","spectrum_id":"CCMSLIB00016224185","spectrum_index":12003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNS-314","exact_mass":430.044,"inchikey":"FAYAUAZLLLJJGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.051,"smiles":"O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2c3sccc3ncn2)s1","spectrum_id":"CCMSLIB00016224186","spectrum_index":12004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AR-709","exact_mass":534.178,"inchikey":"ASSNCSVJAZEMQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.186,"smiles":"COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4c3cc(Cl)cc4)oc2c1OC","spectrum_id":"CCMSLIB00016224187","spectrum_index":12005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AB-001","exact_mass":349.241,"inchikey":"SHWDYCMMUPPWQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.249,"smiles":"CCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21","spectrum_id":"CCMSLIB00016224188","spectrum_index":12006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"133790-13-3","exact_mass":453.201,"inchikey":"PBRWGFLPYQYNGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.209,"smiles":"NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2","spectrum_id":"CCMSLIB00016224189","spectrum_index":12007},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"133790-13-3","exact_mass":453.201,"inchikey":"PBRWGFLPYQYNGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.191,"smiles":"NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2","spectrum_id":"CCMSLIB00016224190","spectrum_index":12008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-04634817","exact_mass":511.278,"inchikey":"MCRWZBYTLVCCJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.285,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1","spectrum_id":"CCMSLIB00016224191","spectrum_index":12009},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIPHENIDOL","exact_mass":309.209,"inchikey":"OGAKLTJNUQRZJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.207,"smiles":"OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224192","spectrum_index":12010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIPHENIDOL","exact_mass":309.209,"inchikey":"OGAKLTJNUQRZJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.217,"smiles":"OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224193","spectrum_index":12011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Imanixil","exact_mass":394.137,"inchikey":"FUSNOPLQVRUIIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.145,"smiles":"CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1","spectrum_id":"CCMSLIB00016224195","spectrum_index":12012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tienoxolol","exact_mass":420.172,"inchikey":"PHMRLCQEIQGCHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.18,"smiles":"CCOC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(NC(=O)c2cccs2)c1","spectrum_id":"CCMSLIB00016224196","spectrum_index":12013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AAD-2004","exact_mass":325.093,"inchikey":"UTMVACIBQLDZLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.101,"smiles":"O=C(O)c1c(O)ccc(NCCc2ccc(C(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00016224198","spectrum_index":12014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209984-68-9","exact_mass":409.2,"inchikey":"JURYTIUJMYPBNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.208,"smiles":"CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016224199","spectrum_index":12015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GXG8RE2C2M","exact_mass":507.264,"inchikey":"PZYIJRSFWXQALO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.272,"smiles":"Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)cc(C)n4C)cc3)CC2)c1","spectrum_id":"CCMSLIB00016224200","spectrum_index":12016},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GXG8RE2C2M","exact_mass":507.264,"inchikey":"PZYIJRSFWXQALO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.254,"smiles":"Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)cc(C)n4C)cc3)CC2)c1","spectrum_id":"CCMSLIB00016224201","spectrum_index":12017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aurora B inhibitor 1","exact_mass":529.18,"inchikey":"SLUHYAXFRJQTGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.188,"smiles":"Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(OC3CCN(C(=O)c4c(F)ccc(Cl)c4)C3)n2)n[nH]1","spectrum_id":"CCMSLIB00016224202","spectrum_index":12018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bmy 22089","exact_mass":438.15,"inchikey":"VIMMECPCYZXUCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.158,"smiles":"Cn1nnnc1C(C=CC1CC(O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016224203","spectrum_index":12019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-9819","exact_mass":492.152,"inchikey":"ZRJDPTREGVHMGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.16,"smiles":"CCNC(=O)c1nc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O","spectrum_id":"CCMSLIB00016224205","spectrum_index":12020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162737","exact_mass":462.158,"inchikey":"JCHHANWEZJOXRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.165,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C)cc3)n2)CC1","spectrum_id":"CCMSLIB00016224206","spectrum_index":12021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DTXSID1048170","exact_mass":421.135,"inchikey":"PSILZZNMGXTOOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.143,"smiles":"CC(C)(C)c1csc(-c2cc3c(ccc(OCc4ccccc4CC(=O)O)c3)o2)n1","spectrum_id":"CCMSLIB00016224207","spectrum_index":12022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107025-80-9","exact_mass":375.164,"inchikey":"WPFPDSUMDURRRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.172,"smiles":"O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016224208","spectrum_index":12023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pleconaril","exact_mass":381.13,"inchikey":"KQOXLKOJHVFTRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.138,"smiles":"Cc1noc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c1","spectrum_id":"CCMSLIB00016224209","spectrum_index":12024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dusquetide","exact_mass":553.371,"inchikey":"ZUJBBVJXXYRPFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.379,"smiles":"CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)C","spectrum_id":"CCMSLIB00016224210","spectrum_index":12025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DTP3","exact_mass":525.27,"inchikey":"AOUZPXZGMZUQQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.277,"smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O","spectrum_id":"CCMSLIB00016224211","spectrum_index":12026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7372988","exact_mass":497.182,"inchikey":"QYWHYLNYDQJLNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.19,"smiles":"COc1c(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(CNc2c(Cl)c(=O)[nH]nc2)cc1","spectrum_id":"CCMSLIB00016224214","spectrum_index":12027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"931409-24-4","exact_mass":444.241,"inchikey":"WGOJWDWKHJHXSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.249,"smiles":"CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1","spectrum_id":"CCMSLIB00016224215","spectrum_index":12028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WR 243251","exact_mass":475.099,"inchikey":"QPVVEWNCFBEZTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.106,"smiles":"CN(C)CCCN=C1CC(c2c(Cl)cc(Cl)cc2)Cc2c1c(=O)c1c(ccc(Cl)c1)[nH]2","spectrum_id":"CCMSLIB00016224216","spectrum_index":12029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc-14117","exact_mass":437.269,"inchikey":"LYAUICDWKQJAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.276,"smiles":"COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1","spectrum_id":"CCMSLIB00016224217","spectrum_index":12030},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc-14117","exact_mass":437.269,"inchikey":"LYAUICDWKQJAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.258,"smiles":"COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1","spectrum_id":"CCMSLIB00016224218","spectrum_index":12031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Wy 49051","exact_mass":487.258,"inchikey":"YNDYDETWRDHMLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.266,"smiles":"Cn1c(=O)c2c(ncn2CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O","spectrum_id":"CCMSLIB00016224219","spectrum_index":12032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-739 free acid","exact_mass":409.202,"inchikey":"YILJWHUIUCRKEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.21,"smiles":"CCCCc1nc2c(nccc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224220","spectrum_index":12033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL425690","exact_mass":459.169,"inchikey":"WQUZPRFCWILZJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.177,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2","spectrum_id":"CCMSLIB00016224221","spectrum_index":12034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cobimetinib","exact_mass":531.063,"inchikey":"BSMCAPRUBJMWDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.071,"smiles":"O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1","spectrum_id":"CCMSLIB00016224222","spectrum_index":12035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9507030","exact_mass":386.163,"inchikey":"CRZOULSHONUWGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.171,"smiles":"CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2","spectrum_id":"CCMSLIB00016224223","spectrum_index":12036},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9507030","exact_mass":386.163,"inchikey":"CRZOULSHONUWGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.153,"smiles":"CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2","spectrum_id":"CCMSLIB00016224224","spectrum_index":12037},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linerixibat","exact_mass":546.24,"inchikey":"CZGVOBIGEBDYTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.23,"smiles":"CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1","spectrum_id":"CCMSLIB00016224225","spectrum_index":12038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linerixibat","exact_mass":546.24,"inchikey":"CZGVOBIGEBDYTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.248,"smiles":"CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1","spectrum_id":"CCMSLIB00016224226","spectrum_index":12039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alphaxalone","exact_mass":332.235,"inchikey":"DUHUCHOQIDJXAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.243,"smiles":"CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C","spectrum_id":"CCMSLIB00016224227","spectrum_index":12040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-05105679","exact_mass":428.154,"inchikey":"BXNMZRPTQFVRFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.162,"smiles":"CC(c1ccc(F)cc1)N(Cc1cc(C(=O)O)ccc1)C(=O)c1cc2ccccc2nc1","spectrum_id":"CCMSLIB00016224228","spectrum_index":12041},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCIO-323","exact_mass":479.222,"inchikey":"JBNWDYGOTHQHOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.212,"smiles":"COc1c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)cc2c(C(=O)C(=O)N(C)C)cn(C)c2c1","spectrum_id":"CCMSLIB00016224229","spectrum_index":12042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR126768A","exact_mass":603.17,"inchikey":"UENRBNCNIZQNTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.178,"smiles":"CCN(Cc1cnccc1)C(=O)c1cc(C2(C)C(=O)N(Cc3c(OC)cc(OC)cc3)c3c2cc(Cl)cc3)c(Cl)cc1","spectrum_id":"CCMSLIB00016224230","spectrum_index":12043},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR126768A","exact_mass":603.17,"inchikey":"UENRBNCNIZQNTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.16,"smiles":"CCN(Cc1cnccc1)C(=O)c1cc(C2(C)C(=O)N(Cc3c(OC)cc(OC)cc3)c3c2cc(Cl)cc3)c(Cl)cc1","spectrum_id":"CCMSLIB00016224231","spectrum_index":12044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLYOCTAMIDE","exact_mass":324.151,"inchikey":"XTOBSLUVJNOXGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.159,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1","spectrum_id":"CCMSLIB00016224232","spectrum_index":12045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-85958","exact_mass":465.104,"inchikey":"RYSLZFOZDSIPHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.112,"smiles":"O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1","spectrum_id":"CCMSLIB00016224233","spectrum_index":12046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lixivaptan","exact_mass":473.131,"inchikey":"PPHTXRNHTVLQED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.139,"smiles":"Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1","spectrum_id":"CCMSLIB00016224234","spectrum_index":12047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CV-159","exact_mass":574.243,"inchikey":"OOKHXFXYNBTHHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.25,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2n[nH]c(-c3ccccc3)c2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016224235","spectrum_index":12048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL425690","exact_mass":459.17,"inchikey":"WQUZPRFCWILZJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.177,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2","spectrum_id":"CCMSLIB00016224236","spectrum_index":12049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-739 free acid","exact_mass":409.202,"inchikey":"YILJWHUIUCRKEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.21,"smiles":"CCCCc1nc2c(nccc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224237","spectrum_index":12050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR126768A","exact_mass":603.17,"inchikey":"UENRBNCNIZQNTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.178,"smiles":"CCN(Cc1cnccc1)C(=O)c1cc(C2(C)C(=O)N(Cc3c(OC)cc(OC)cc3)c3c2cc(Cl)cc3)c(Cl)cc1","spectrum_id":"CCMSLIB00016224238","spectrum_index":12051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CV-159","exact_mass":574.244,"inchikey":"OOKHXFXYNBTHHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.252,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2n[nH]c(-c3ccccc3)c2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016224239","spectrum_index":12052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pleconaril","exact_mass":381.13,"inchikey":"KQOXLKOJHVFTRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.138,"smiles":"Cc1noc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c1","spectrum_id":"CCMSLIB00016224240","spectrum_index":12053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dusquetide","exact_mass":553.37,"inchikey":"ZUJBBVJXXYRPFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.378,"smiles":"CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)C","spectrum_id":"CCMSLIB00016224241","spectrum_index":12054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DTP3","exact_mass":525.27,"inchikey":"AOUZPXZGMZUQQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.278,"smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O","spectrum_id":"CCMSLIB00016224242","spectrum_index":12055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7372988","exact_mass":497.184,"inchikey":"QYWHYLNYDQJLNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.191,"smiles":"COc1c(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(CNc2c(Cl)c(=O)[nH]nc2)cc1","spectrum_id":"CCMSLIB00016224243","spectrum_index":12056},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7372988","exact_mass":497.184,"inchikey":"QYWHYLNYDQJLNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.173,"smiles":"COc1c(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(CNc2c(Cl)c(=O)[nH]nc2)cc1","spectrum_id":"CCMSLIB00016224244","spectrum_index":12057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"931409-24-4","exact_mass":444.242,"inchikey":"WGOJWDWKHJHXSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.25,"smiles":"CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1","spectrum_id":"CCMSLIB00016224245","spectrum_index":12058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Wy 49051","exact_mass":487.259,"inchikey":"YNDYDETWRDHMLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.267,"smiles":"Cn1c(=O)c2c(ncn2CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O","spectrum_id":"CCMSLIB00016224246","spectrum_index":12059},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc-14117","exact_mass":437.269,"inchikey":"LYAUICDWKQJAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.258,"smiles":"COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1","spectrum_id":"CCMSLIB00016224247","spectrum_index":12060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc-14117","exact_mass":437.269,"inchikey":"LYAUICDWKQJAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.276,"smiles":"COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1","spectrum_id":"CCMSLIB00016224248","spectrum_index":12061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cobimetinib","exact_mass":531.064,"inchikey":"BSMCAPRUBJMWDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.072,"smiles":"O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1","spectrum_id":"CCMSLIB00016224249","spectrum_index":12062},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9507030","exact_mass":386.163,"inchikey":"CRZOULSHONUWGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.153,"smiles":"CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2","spectrum_id":"CCMSLIB00016224250","spectrum_index":12063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9507030","exact_mass":386.163,"inchikey":"CRZOULSHONUWGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.171,"smiles":"CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2","spectrum_id":"CCMSLIB00016224251","spectrum_index":12064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linerixibat","exact_mass":546.24,"inchikey":"CZGVOBIGEBDYTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.247,"smiles":"CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1","spectrum_id":"CCMSLIB00016224252","spectrum_index":12065},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linerixibat","exact_mass":546.24,"inchikey":"CZGVOBIGEBDYTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.229,"smiles":"CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1","spectrum_id":"CCMSLIB00016224253","spectrum_index":12066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-05105679","exact_mass":428.154,"inchikey":"BXNMZRPTQFVRFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.162,"smiles":"CC(c1ccc(F)cc1)N(Cc1cc(C(=O)O)ccc1)C(=O)c1cc2ccccc2nc1","spectrum_id":"CCMSLIB00016224254","spectrum_index":12067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLYOCTAMIDE","exact_mass":324.151,"inchikey":"XTOBSLUVJNOXGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.159,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1","spectrum_id":"CCMSLIB00016224255","spectrum_index":12068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-85958","exact_mass":465.105,"inchikey":"RYSLZFOZDSIPHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.113,"smiles":"O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1","spectrum_id":"CCMSLIB00016224256","spectrum_index":12069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lixivaptan","exact_mass":473.131,"inchikey":"PPHTXRNHTVLQED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.138,"smiles":"Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1","spectrum_id":"CCMSLIB00016224257","spectrum_index":12070},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lixivaptan","exact_mass":473.131,"inchikey":"PPHTXRNHTVLQED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.12,"smiles":"Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1","spectrum_id":"CCMSLIB00016224258","spectrum_index":12071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WR 243251","exact_mass":475.099,"inchikey":"QPVVEWNCFBEZTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.107,"smiles":"CN(C)CCCN=C1CC(c2c(Cl)cc(Cl)cc2)Cc2c1c(=O)c1c(ccc(Cl)c1)[nH]2","spectrum_id":"CCMSLIB00016224260","spectrum_index":12072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-739 free acid","exact_mass":409.202,"inchikey":"YILJWHUIUCRKEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.21,"smiles":"CCCCc1nc2c(nccc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224261","spectrum_index":12073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR126768A","exact_mass":603.167,"inchikey":"UENRBNCNIZQNTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.175,"smiles":"CCN(Cc1cnccc1)C(=O)c1cc(C2(C)C(=O)N(Cc3c(OC)cc(OC)cc3)c3c2cc(Cl)cc3)c(Cl)cc1","spectrum_id":"CCMSLIB00016224262","spectrum_index":12074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CV-159","exact_mass":574.243,"inchikey":"OOKHXFXYNBTHHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.251,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2n[nH]c(-c3ccccc3)c2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016224263","spectrum_index":12075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pleconaril","exact_mass":381.13,"inchikey":"KQOXLKOJHVFTRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.138,"smiles":"Cc1noc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c1","spectrum_id":"CCMSLIB00016224264","spectrum_index":12076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dusquetide","exact_mass":553.37,"inchikey":"ZUJBBVJXXYRPFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.378,"smiles":"CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)C","spectrum_id":"CCMSLIB00016224265","spectrum_index":12077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DTP3","exact_mass":525.271,"inchikey":"AOUZPXZGMZUQQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.278,"smiles":"CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O","spectrum_id":"CCMSLIB00016224266","spectrum_index":12078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7372988","exact_mass":497.183,"inchikey":"QYWHYLNYDQJLNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.191,"smiles":"COc1c(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(CNc2c(Cl)c(=O)[nH]nc2)cc1","spectrum_id":"CCMSLIB00016224267","spectrum_index":12079},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7372988","exact_mass":497.183,"inchikey":"QYWHYLNYDQJLNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.173,"smiles":"COc1c(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(CNc2c(Cl)c(=O)[nH]nc2)cc1","spectrum_id":"CCMSLIB00016224268","spectrum_index":12080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"931409-24-4","exact_mass":444.242,"inchikey":"WGOJWDWKHJHXSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.249,"smiles":"CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1","spectrum_id":"CCMSLIB00016224269","spectrum_index":12081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Wy 49051","exact_mass":487.259,"inchikey":"YNDYDETWRDHMLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.267,"smiles":"Cn1c(=O)c2c(ncn2CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O","spectrum_id":"CCMSLIB00016224270","spectrum_index":12082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL425690","exact_mass":459.17,"inchikey":"WQUZPRFCWILZJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.177,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2","spectrum_id":"CCMSLIB00016224271","spectrum_index":12083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc-14117","exact_mass":437.267,"inchikey":"LYAUICDWKQJAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.275,"smiles":"COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1","spectrum_id":"CCMSLIB00016224272","spectrum_index":12084},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc-14117","exact_mass":437.267,"inchikey":"LYAUICDWKQJAGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.257,"smiles":"COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1","spectrum_id":"CCMSLIB00016224273","spectrum_index":12085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cobimetinib","exact_mass":531.063,"inchikey":"BSMCAPRUBJMWDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.071,"smiles":"O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1","spectrum_id":"CCMSLIB00016224274","spectrum_index":12086},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9507030","exact_mass":386.164,"inchikey":"CRZOULSHONUWGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.153,"smiles":"CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2","spectrum_id":"CCMSLIB00016224275","spectrum_index":12087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9507030","exact_mass":386.164,"inchikey":"CRZOULSHONUWGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.171,"smiles":"CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2","spectrum_id":"CCMSLIB00016224276","spectrum_index":12088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linerixibat","exact_mass":546.239,"inchikey":"CZGVOBIGEBDYTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.247,"smiles":"CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1","spectrum_id":"CCMSLIB00016224278","spectrum_index":12089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-05105679","exact_mass":428.154,"inchikey":"BXNMZRPTQFVRFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.162,"smiles":"CC(c1ccc(F)cc1)N(Cc1cc(C(=O)O)ccc1)C(=O)c1cc2ccccc2nc1","spectrum_id":"CCMSLIB00016224280","spectrum_index":12090},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCIO-323","exact_mass":479.222,"inchikey":"JBNWDYGOTHQHOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.212,"smiles":"COc1c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)cc2c(C(=O)C(=O)N(C)C)cn(C)c2c1","spectrum_id":"CCMSLIB00016224281","spectrum_index":12091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLYOCTAMIDE","exact_mass":324.151,"inchikey":"XTOBSLUVJNOXGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.159,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1","spectrum_id":"CCMSLIB00016224282","spectrum_index":12092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-85958","exact_mass":465.104,"inchikey":"RYSLZFOZDSIPHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.112,"smiles":"O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1","spectrum_id":"CCMSLIB00016224283","spectrum_index":12093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lixivaptan","exact_mass":473.131,"inchikey":"PPHTXRNHTVLQED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.139,"smiles":"Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1","spectrum_id":"CCMSLIB00016224284","spectrum_index":12094},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lixivaptan","exact_mass":473.131,"inchikey":"PPHTXRNHTVLQED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.12,"smiles":"Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1","spectrum_id":"CCMSLIB00016224285","spectrum_index":12095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1480","exact_mass":348.102,"inchikey":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.11,"smiles":"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1","spectrum_id":"CCMSLIB00016224286","spectrum_index":12096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"buprenorphine","exact_mass":467.304,"inchikey":"RMRJXGBAOAMLHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.312,"smiles":"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5","spectrum_id":"CCMSLIB00016224287","spectrum_index":12097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"27747-18-8","exact_mass":305.178,"inchikey":"GNWCOQVZFXCCDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.186,"smiles":"Cc1c2C=Cc3ccccc3C(=CCC[N+](C)(C)[O-])c2ccc1","spectrum_id":"CCMSLIB00016224288","spectrum_index":12098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desmethylastemizole","exact_mass":444.233,"inchikey":"LAGYWHSFHIMTPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.241,"smiles":"Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016224289","spectrum_index":12099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefodizime","exact_mass":584.028,"inchikey":"XDZKBRJLTGRPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.036,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016224290","spectrum_index":12100},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefodizime","exact_mass":584.028,"inchikey":"XDZKBRJLTGRPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.018,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016224291","spectrum_index":12101},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metkephamid","exact_mass":600.273,"inchikey":"FWDIKROEWJOQIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.263,"smiles":"CSCCC(C(N)=O)N(C)C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224292","spectrum_index":12102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metkephamid","exact_mass":600.273,"inchikey":"FWDIKROEWJOQIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.281,"smiles":"CSCCC(C(N)=O)N(C)C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224293","spectrum_index":12103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropapride","exact_mass":380.211,"inchikey":"PCIWCYUKRZFCMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC","spectrum_id":"CCMSLIB00016224294","spectrum_index":12104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lasmiditan","exact_mass":377.136,"inchikey":"XEDHVZKDSYZQBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.143,"smiles":"CN1CCC(C(=O)c2nc(NC(=O)c3c(F)cc(F)cc3F)ccc2)CC1","spectrum_id":"CCMSLIB00016224295","spectrum_index":12105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS 3857","exact_mass":437.136,"inchikey":"BTUDYMZUFKDIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.144,"smiles":"CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1","spectrum_id":"CCMSLIB00016224296","spectrum_index":12106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":332.139,"inchikey":"HLTLHESLLVMEKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.147,"smiles":"COc1ncccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1","spectrum_id":"CCMSLIB00016224297","spectrum_index":12107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FEDOTOZINE","exact_mass":373.226,"inchikey":"MVKIWCDXKCUDEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.234,"smiles":"CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C","spectrum_id":"CCMSLIB00016224298","spectrum_index":12108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC334","exact_mass":377.175,"inchikey":"VDYNNEONIWAXDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.183,"smiles":"C=CCCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224299","spectrum_index":12109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7979809","exact_mass":487.226,"inchikey":"KAQPKZMTIUIYGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.234,"smiles":"O=C(Nc1ccc(C(=O)N2CC3CCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1","spectrum_id":"CCMSLIB00016224300","spectrum_index":12110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BL-1021 free base","exact_mass":348.221,"inchikey":"DOIAVGICIXNFIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.228,"smiles":"CN(CCC=C1c2ccccc2CCc2ccccc12)C(=O)CCCN","spectrum_id":"CCMSLIB00016224301","spectrum_index":12111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eribaxaban","exact_mass":484.131,"inchikey":"QQBKAVAGLMGMHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.139,"smiles":"COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016224302","spectrum_index":12112},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eribaxaban","exact_mass":484.131,"inchikey":"QQBKAVAGLMGMHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.121,"smiles":"COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016224303","spectrum_index":12113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terfenadine","exact_mass":471.314,"inchikey":"GUGOEEXESWIERI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.322,"smiles":"CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016224304","spectrum_index":12114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quazepam","exact_mass":386.027,"inchikey":"IKMPWMZBZSAONZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.035,"smiles":"Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016224305","spectrum_index":12115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tf-505","exact_mass":511.272,"inchikey":"MVPWJFWMEIXDQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.28,"smiles":"CCCC(Oc1ccc(C(=O)c2c3ccccn3c(CCCC(=O)O)c2)cc1)c1ccc(CC(C)C)cc1","spectrum_id":"CCMSLIB00016224306","spectrum_index":12116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1480","exact_mass":348.101,"inchikey":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.109,"smiles":"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1","spectrum_id":"CCMSLIB00016224307","spectrum_index":12117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metkephamid","exact_mass":600.273,"inchikey":"FWDIKROEWJOQIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.281,"smiles":"CSCCC(C(N)=O)N(C)C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224308","spectrum_index":12118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"buprenorphine","exact_mass":467.304,"inchikey":"RMRJXGBAOAMLHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.312,"smiles":"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5","spectrum_id":"CCMSLIB00016224309","spectrum_index":12119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FEDOTOZINE","exact_mass":373.225,"inchikey":"MVKIWCDXKCUDEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.233,"smiles":"CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C","spectrum_id":"CCMSLIB00016224310","spectrum_index":12120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tf-505","exact_mass":511.272,"inchikey":"MVPWJFWMEIXDQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.28,"smiles":"CCCC(Oc1ccc(C(=O)c2c3ccccn3c(CCCC(=O)O)c2)cc1)c1ccc(CC(C)C)cc1","spectrum_id":"CCMSLIB00016224311","spectrum_index":12121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefodizime","exact_mass":584.027,"inchikey":"XDZKBRJLTGRPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.035,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016224312","spectrum_index":12122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desmethylastemizole","exact_mass":444.232,"inchikey":"LAGYWHSFHIMTPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.24,"smiles":"Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016224313","spectrum_index":12123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropapride","exact_mass":380.21,"inchikey":"PCIWCYUKRZFCMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC","spectrum_id":"CCMSLIB00016224314","spectrum_index":12124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lasmiditan","exact_mass":377.135,"inchikey":"XEDHVZKDSYZQBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.143,"smiles":"CN1CCC(C(=O)c2nc(NC(=O)c3c(F)cc(F)cc3F)ccc2)CC1","spectrum_id":"CCMSLIB00016224315","spectrum_index":12125},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS 3857","exact_mass":437.135,"inchikey":"BTUDYMZUFKDIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.125,"smiles":"CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1","spectrum_id":"CCMSLIB00016224316","spectrum_index":12126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS 3857","exact_mass":437.135,"inchikey":"BTUDYMZUFKDIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.143,"smiles":"CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1","spectrum_id":"CCMSLIB00016224317","spectrum_index":12127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":332.138,"inchikey":"HLTLHESLLVMEKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.146,"smiles":"COc1ncccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1","spectrum_id":"CCMSLIB00016224318","spectrum_index":12128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC334","exact_mass":377.175,"inchikey":"VDYNNEONIWAXDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.183,"smiles":"C=CCCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224319","spectrum_index":12129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7979809","exact_mass":487.227,"inchikey":"KAQPKZMTIUIYGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.234,"smiles":"O=C(Nc1ccc(C(=O)N2CC3CCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1","spectrum_id":"CCMSLIB00016224320","spectrum_index":12130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eribaxaban","exact_mass":484.131,"inchikey":"QQBKAVAGLMGMHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.139,"smiles":"COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016224321","spectrum_index":12131},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eribaxaban","exact_mass":484.131,"inchikey":"QQBKAVAGLMGMHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.121,"smiles":"COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016224322","spectrum_index":12132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BL-1021 free base","exact_mass":348.22,"inchikey":"DOIAVGICIXNFIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.228,"smiles":"CN(CCC=C1c2ccccc2CCc2ccccc12)C(=O)CCCN","spectrum_id":"CCMSLIB00016224323","spectrum_index":12133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terfenadine","exact_mass":471.314,"inchikey":"GUGOEEXESWIERI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.321,"smiles":"CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016224324","spectrum_index":12134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quazepam","exact_mass":386.026,"inchikey":"IKMPWMZBZSAONZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.034,"smiles":"Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016224325","spectrum_index":12135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avitriptan","exact_mass":458.212,"inchikey":"WRZVGHXUPBWIOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.22,"smiles":"CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1","spectrum_id":"CCMSLIB00016224326","spectrum_index":12136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1480","exact_mass":348.102,"inchikey":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.11,"smiles":"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1","spectrum_id":"CCMSLIB00016224327","spectrum_index":12137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metkephamid","exact_mass":600.273,"inchikey":"FWDIKROEWJOQIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.281,"smiles":"CSCCC(C(N)=O)N(C)C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224328","spectrum_index":12138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"buprenorphine","exact_mass":467.304,"inchikey":"RMRJXGBAOAMLHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.312,"smiles":"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5","spectrum_id":"CCMSLIB00016224329","spectrum_index":12139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FEDOTOZINE","exact_mass":373.226,"inchikey":"MVKIWCDXKCUDEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.234,"smiles":"CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C","spectrum_id":"CCMSLIB00016224330","spectrum_index":12140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefodizime","exact_mass":584.027,"inchikey":"XDZKBRJLTGRPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.035,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016224331","spectrum_index":12141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desmethylastemizole","exact_mass":444.233,"inchikey":"LAGYWHSFHIMTPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.241,"smiles":"Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016224332","spectrum_index":12142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tropapride","exact_mass":380.211,"inchikey":"PCIWCYUKRZFCMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC","spectrum_id":"CCMSLIB00016224333","spectrum_index":12143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lasmiditan","exact_mass":377.136,"inchikey":"XEDHVZKDSYZQBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.144,"smiles":"CN1CCC(C(=O)c2nc(NC(=O)c3c(F)cc(F)cc3F)ccc2)CC1","spectrum_id":"CCMSLIB00016224334","spectrum_index":12144},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS 3857","exact_mass":437.136,"inchikey":"BTUDYMZUFKDIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.126,"smiles":"CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1","spectrum_id":"CCMSLIB00016224335","spectrum_index":12145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS 3857","exact_mass":437.135,"inchikey":"BTUDYMZUFKDIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.143,"smiles":"CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1","spectrum_id":"CCMSLIB00016224336","spectrum_index":12146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":332.138,"inchikey":"HLTLHESLLVMEKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.146,"smiles":"COc1ncccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1","spectrum_id":"CCMSLIB00016224337","spectrum_index":12147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC334","exact_mass":377.176,"inchikey":"VDYNNEONIWAXDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.184,"smiles":"C=CCCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224338","spectrum_index":12148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7979809","exact_mass":487.227,"inchikey":"KAQPKZMTIUIYGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.234,"smiles":"O=C(Nc1ccc(C(=O)N2CC3CCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1","spectrum_id":"CCMSLIB00016224339","spectrum_index":12149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eribaxaban","exact_mass":484.131,"inchikey":"QQBKAVAGLMGMHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.139,"smiles":"COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016224340","spectrum_index":12150},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eribaxaban","exact_mass":484.132,"inchikey":"QQBKAVAGLMGMHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.121,"smiles":"COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1","spectrum_id":"CCMSLIB00016224341","spectrum_index":12151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BL-1021 free base","exact_mass":348.221,"inchikey":"DOIAVGICIXNFIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.229,"smiles":"CN(CCC=C1c2ccccc2CCc2ccccc12)C(=O)CCCN","spectrum_id":"CCMSLIB00016224342","spectrum_index":12152},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BL-1021 free base","exact_mass":348.22,"inchikey":"DOIAVGICIXNFIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.21,"smiles":"CN(CCC=C1c2ccccc2CCc2ccccc12)C(=O)CCCN","spectrum_id":"CCMSLIB00016224343","spectrum_index":12153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terfenadine","exact_mass":471.315,"inchikey":"GUGOEEXESWIERI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.322,"smiles":"CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016224344","spectrum_index":12154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quazepam","exact_mass":386.027,"inchikey":"IKMPWMZBZSAONZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.035,"smiles":"Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016224345","spectrum_index":12155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avitriptan","exact_mass":458.214,"inchikey":"WRZVGHXUPBWIOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.222,"smiles":"CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1","spectrum_id":"CCMSLIB00016224346","spectrum_index":12156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-6971","exact_mass":486.164,"inchikey":"DSLCRNMTGWECHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.172,"smiles":"COc1cc2c(C(O)CCC3CCN(CCSc4cccs4)CC3C(=O)O)ccnc2cc1","spectrum_id":"CCMSLIB00016224347","spectrum_index":12157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1616632-77-9","exact_mass":386.211,"inchikey":"VLULRUCCHYVXOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.219,"smiles":"Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12","spectrum_id":"CCMSLIB00016224348","spectrum_index":12158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11985597","exact_mass":347.096,"inchikey":"ZAIPMKNFIOOWCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.104,"smiles":"CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1","spectrum_id":"CCMSLIB00016224349","spectrum_index":12159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162850","exact_mass":465.3,"inchikey":"NTUIFBYTQPFTLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.308,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(N)CC(C)C)cc2)CC1","spectrum_id":"CCMSLIB00016224350","spectrum_index":12160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4226362","exact_mass":315.116,"inchikey":"BLESHHZNRPCXQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.124,"smiles":"CN(C)CC1(c2cc(Cl)c(Cl)cc2)CCC(C)(O)CC1","spectrum_id":"CCMSLIB00016224351","spectrum_index":12161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spiclomazine","exact_mass":445.105,"inchikey":"CFOYBMUYCBSDAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.113,"smiles":"O=C1CSC2(CCN(CCCN3c4ccccc4Sc4c3cc(Cl)cc4)CC2)N1","spectrum_id":"CCMSLIB00016224352","spectrum_index":12162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naltiazem","exact_mass":464.178,"inchikey":"GWVJLVHNKMLXRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.186,"smiles":"COc1ccc(C2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016224353","spectrum_index":12163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10645986","exact_mass":323.123,"inchikey":"MTDXLSMCTQDWID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.131,"smiles":"CC(=O)OCC(COC(C)=O)OCn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016224354","spectrum_index":12164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162710","exact_mass":400.168,"inchikey":"FOTUQDHAUZALNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.176,"smiles":"CCN(CCCN(C)c1nc(-n2ccnc2)ns1)Cc1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016224355","spectrum_index":12165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nialamide","exact_mass":298.143,"inchikey":"NOIIUHRQUVNIDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.151,"smiles":"O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1","spectrum_id":"CCMSLIB00016224356","spectrum_index":12166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAMIFYLLINE","exact_mass":385.212,"inchikey":"VVUYEFBRTFASAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.22,"smiles":"CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016224357","spectrum_index":12167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB 204070 hydrochloride","exact_mass":382.166,"inchikey":"AOOSJYIINXVNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.174,"smiles":"CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1","spectrum_id":"CCMSLIB00016224358","spectrum_index":12168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mozenavir","exact_mass":536.28,"inchikey":"KYRSNWPSSXSNEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.288,"smiles":"Nc1cccc(CN2C(=O)N(Cc3cc(N)ccc3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016224359","spectrum_index":12169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftizoxime alapivoxil","exact_mass":568.141,"inchikey":"VOPANQNVVCPHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.149,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1","spectrum_id":"CCMSLIB00016224360","spectrum_index":12170},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftizoxime alapivoxil","exact_mass":568.141,"inchikey":"VOPANQNVVCPHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.131,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1","spectrum_id":"CCMSLIB00016224361","spectrum_index":12171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06459988","exact_mass":431.148,"inchikey":"ODMXWZROLKITMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.155,"smiles":"C=CC(=O)N1CC(COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)C(OC)C1","spectrum_id":"CCMSLIB00016224363","spectrum_index":12172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162647","exact_mass":483.123,"inchikey":"PMWOPVBIFVGOET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.131,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016224364","spectrum_index":12173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fiduxosin","exact_mass":555.195,"inchikey":"WDTAYDBPNYFWDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.203,"smiles":"COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2","spectrum_id":"CCMSLIB00016224365","spectrum_index":12174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1633350-06-7","exact_mass":471.228,"inchikey":"RNOAOAWBMHREKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.236,"smiles":"C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1","spectrum_id":"CCMSLIB00016224366","spectrum_index":12175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163083","exact_mass":438.171,"inchikey":"DULSVEAHHLLPLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.179,"smiles":"COC(=O)c1cc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c(C)cc1","spectrum_id":"CCMSLIB00016224367","spectrum_index":12176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alamifovir","exact_mass":575.084,"inchikey":"VDBGPMJFHCJMOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.091,"smiles":"COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1","spectrum_id":"CCMSLIB00016224368","spectrum_index":12177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carotegrast methyl","exact_mass":568.129,"inchikey":"MMHHPKCJJIFLBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.137,"smiles":"COC(=O)C(Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016224369","spectrum_index":12178},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"balapiravir","exact_mass":494.212,"inchikey":"VKXWOLCNTHXCLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.202,"smiles":"CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016224370","spectrum_index":12179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7289969","exact_mass":403.189,"inchikey":"OPESRHNSVRRBIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.197,"smiles":"COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016224371","spectrum_index":12180},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7289969","exact_mass":403.19,"inchikey":"OPESRHNSVRRBIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.179,"smiles":"COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016224372","spectrum_index":12181},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Treprostinil","exact_mass":390.241,"inchikey":"PAJMKGZZBBTTOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.231,"smiles":"CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21","spectrum_id":"CCMSLIB00016224373","spectrum_index":12182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naproxcinod","exact_mass":347.137,"inchikey":"AKFJWRDCWYYTIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.145,"smiles":"COc1cc2c(cc1)cc(C(C)C(=O)OCCCCO[N+](=O)[O-])cc2","spectrum_id":"CCMSLIB00016224374","spectrum_index":12183},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naproxcinod","exact_mass":347.137,"inchikey":"AKFJWRDCWYYTIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.126,"smiles":"COc1cc2c(cc1)cc(C(C)C(=O)OCCCCO[N+](=O)[O-])cc2","spectrum_id":"CCMSLIB00016224375","spectrum_index":12184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etretinate","exact_mass":354.219,"inchikey":"HQMNCQVAMBCHCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.227,"smiles":"CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)c(C)c(OC)cc1C","spectrum_id":"CCMSLIB00016224376","spectrum_index":12185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAMIFYLLINE","exact_mass":385.212,"inchikey":"VVUYEFBRTFASAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.22,"smiles":"CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016224377","spectrum_index":12186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-6971","exact_mass":486.164,"inchikey":"DSLCRNMTGWECHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.172,"smiles":"COc1cc2c(C(O)CCC3CCN(CCSc4cccs4)CC3C(=O)O)ccnc2cc1","spectrum_id":"CCMSLIB00016224378","spectrum_index":12187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162850","exact_mass":465.299,"inchikey":"NTUIFBYTQPFTLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.307,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(N)CC(C)C)cc2)CC1","spectrum_id":"CCMSLIB00016224379","spectrum_index":12188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4226362","exact_mass":315.116,"inchikey":"BLESHHZNRPCXQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.124,"smiles":"CN(C)CC1(c2cc(Cl)c(Cl)cc2)CCC(C)(O)CC1","spectrum_id":"CCMSLIB00016224380","spectrum_index":12189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06459988","exact_mass":431.147,"inchikey":"ODMXWZROLKITMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.155,"smiles":"C=CC(=O)N1CC(COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)C(OC)C1","spectrum_id":"CCMSLIB00016224381","spectrum_index":12190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naltiazem","exact_mass":464.177,"inchikey":"GWVJLVHNKMLXRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.185,"smiles":"COc1ccc(C2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016224382","spectrum_index":12191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10645986","exact_mass":323.123,"inchikey":"MTDXLSMCTQDWID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.131,"smiles":"CC(=O)OCC(COC(C)=O)OCn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016224383","spectrum_index":12192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162710","exact_mass":400.168,"inchikey":"FOTUQDHAUZALNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.176,"smiles":"CCN(CCCN(C)c1nc(-n2ccnc2)ns1)Cc1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016224384","spectrum_index":12193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nialamide","exact_mass":298.143,"inchikey":"NOIIUHRQUVNIDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.151,"smiles":"O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1","spectrum_id":"CCMSLIB00016224385","spectrum_index":12194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1616632-77-9","exact_mass":386.211,"inchikey":"VLULRUCCHYVXOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.219,"smiles":"Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12","spectrum_id":"CCMSLIB00016224386","spectrum_index":12195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB 204070 hydrochloride","exact_mass":382.166,"inchikey":"AOOSJYIINXVNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.174,"smiles":"CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1","spectrum_id":"CCMSLIB00016224387","spectrum_index":12196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mozenavir","exact_mass":536.279,"inchikey":"KYRSNWPSSXSNEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.287,"smiles":"Nc1cccc(CN2C(=O)N(Cc3cc(N)ccc3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016224388","spectrum_index":12197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftizoxime alapivoxil","exact_mass":568.142,"inchikey":"VOPANQNVVCPHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.149,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1","spectrum_id":"CCMSLIB00016224389","spectrum_index":12198},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftizoxime alapivoxil","exact_mass":568.142,"inchikey":"VOPANQNVVCPHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.131,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1","spectrum_id":"CCMSLIB00016224390","spectrum_index":12199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162647","exact_mass":483.123,"inchikey":"PMWOPVBIFVGOET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.131,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016224391","spectrum_index":12200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1633350-06-7","exact_mass":471.227,"inchikey":"RNOAOAWBMHREKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.235,"smiles":"C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1","spectrum_id":"CCMSLIB00016224392","spectrum_index":12201},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1633350-06-7","exact_mass":471.227,"inchikey":"RNOAOAWBMHREKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.217,"smiles":"C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1","spectrum_id":"CCMSLIB00016224393","spectrum_index":12202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fiduxosin","exact_mass":555.195,"inchikey":"WDTAYDBPNYFWDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.203,"smiles":"COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2","spectrum_id":"CCMSLIB00016224394","spectrum_index":12203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163083","exact_mass":438.171,"inchikey":"DULSVEAHHLLPLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.179,"smiles":"COC(=O)c1cc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c(C)cc1","spectrum_id":"CCMSLIB00016224395","spectrum_index":12204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alamifovir","exact_mass":575.085,"inchikey":"VDBGPMJFHCJMOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.092,"smiles":"COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1","spectrum_id":"CCMSLIB00016224396","spectrum_index":12205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carotegrast methyl","exact_mass":568.129,"inchikey":"MMHHPKCJJIFLBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.137,"smiles":"COC(=O)C(Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016224397","spectrum_index":12206},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"balapiravir","exact_mass":494.214,"inchikey":"VKXWOLCNTHXCLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.203,"smiles":"CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016224398","spectrum_index":12207},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7289969","exact_mass":403.19,"inchikey":"OPESRHNSVRRBIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.179,"smiles":"COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016224399","spectrum_index":12208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7289969","exact_mass":403.19,"inchikey":"OPESRHNSVRRBIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.198,"smiles":"COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016224400","spectrum_index":12209},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Treprostinil","exact_mass":390.241,"inchikey":"PAJMKGZZBBTTOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.231,"smiles":"CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21","spectrum_id":"CCMSLIB00016224401","spectrum_index":12210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Treprostinil","exact_mass":390.239,"inchikey":"PAJMKGZZBBTTOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.247,"smiles":"CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21","spectrum_id":"CCMSLIB00016224402","spectrum_index":12211},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(Rac)-MEM 1003","exact_mass":432.145,"inchikey":"GTIKSQYSAKETQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.135,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc(C#N)c1Cl","spectrum_id":"CCMSLIB00016224403","spectrum_index":12212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(Rac)-MEM 1003","exact_mass":432.145,"inchikey":"GTIKSQYSAKETQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.153,"smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc(C#N)c1Cl","spectrum_id":"CCMSLIB00016224404","spectrum_index":12213},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naproxcinod","exact_mass":347.136,"inchikey":"AKFJWRDCWYYTIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.126,"smiles":"COc1cc2c(cc1)cc(C(C)C(=O)OCCCCO[N+](=O)[O-])cc2","spectrum_id":"CCMSLIB00016224405","spectrum_index":12214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-6971","exact_mass":486.165,"inchikey":"DSLCRNMTGWECHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.172,"smiles":"COc1cc2c(C(O)CCC3CCN(CCSc4cccs4)CC3C(=O)O)ccnc2cc1","spectrum_id":"CCMSLIB00016224406","spectrum_index":12215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1616632-77-9","exact_mass":386.211,"inchikey":"VLULRUCCHYVXOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.219,"smiles":"Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12","spectrum_id":"CCMSLIB00016224407","spectrum_index":12216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4226362","exact_mass":315.116,"inchikey":"BLESHHZNRPCXQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.124,"smiles":"CN(C)CC1(c2cc(Cl)c(Cl)cc2)CCC(C)(O)CC1","spectrum_id":"CCMSLIB00016224408","spectrum_index":12217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mozenavir","exact_mass":536.279,"inchikey":"KYRSNWPSSXSNEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.286,"smiles":"Nc1cccc(CN2C(=O)N(Cc3cc(N)ccc3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016224409","spectrum_index":12218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06459988","exact_mass":431.146,"inchikey":"ODMXWZROLKITMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.154,"smiles":"C=CC(=O)N1CC(COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)C(OC)C1","spectrum_id":"CCMSLIB00016224410","spectrum_index":12219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naltiazem","exact_mass":464.178,"inchikey":"GWVJLVHNKMLXRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.185,"smiles":"COc1ccc(C2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016224411","spectrum_index":12220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10645986","exact_mass":323.123,"inchikey":"MTDXLSMCTQDWID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.131,"smiles":"CC(=O)OCC(COC(C)=O)OCn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016224412","spectrum_index":12221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162710","exact_mass":400.168,"inchikey":"FOTUQDHAUZALNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.176,"smiles":"CCN(CCCN(C)c1nc(-n2ccnc2)ns1)Cc1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016224413","spectrum_index":12222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nialamide","exact_mass":298.143,"inchikey":"NOIIUHRQUVNIDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.151,"smiles":"O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1","spectrum_id":"CCMSLIB00016224414","spectrum_index":12223},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nialamide","exact_mass":298.143,"inchikey":"NOIIUHRQUVNIDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.133,"smiles":"O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1","spectrum_id":"CCMSLIB00016224415","spectrum_index":12224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAMIFYLLINE","exact_mass":385.211,"inchikey":"VVUYEFBRTFASAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.219,"smiles":"CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016224416","spectrum_index":12225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162850","exact_mass":465.299,"inchikey":"NTUIFBYTQPFTLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.307,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(N)CC(C)C)cc2)CC1","spectrum_id":"CCMSLIB00016224418","spectrum_index":12226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB 204070 hydrochloride","exact_mass":382.166,"inchikey":"AOOSJYIINXVNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.174,"smiles":"CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1","spectrum_id":"CCMSLIB00016224419","spectrum_index":12227},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftizoxime alapivoxil","exact_mass":568.141,"inchikey":"VOPANQNVVCPHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.131,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1","spectrum_id":"CCMSLIB00016224420","spectrum_index":12228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ceftizoxime alapivoxil","exact_mass":568.141,"inchikey":"VOPANQNVVCPHQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.149,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1","spectrum_id":"CCMSLIB00016224421","spectrum_index":12229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162647","exact_mass":483.123,"inchikey":"PMWOPVBIFVGOET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.131,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016224423","spectrum_index":12230},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1633350-06-7","exact_mass":471.228,"inchikey":"RNOAOAWBMHREKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.217,"smiles":"C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1","spectrum_id":"CCMSLIB00016224424","spectrum_index":12231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1633350-06-7","exact_mass":471.228,"inchikey":"RNOAOAWBMHREKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.235,"smiles":"C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1","spectrum_id":"CCMSLIB00016224425","spectrum_index":12232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fiduxosin","exact_mass":555.194,"inchikey":"WDTAYDBPNYFWDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.202,"smiles":"COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2","spectrum_id":"CCMSLIB00016224426","spectrum_index":12233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163083","exact_mass":438.17,"inchikey":"DULSVEAHHLLPLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.178,"smiles":"COC(=O)c1cc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c(C)cc1","spectrum_id":"CCMSLIB00016224427","spectrum_index":12234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alamifovir","exact_mass":575.084,"inchikey":"VDBGPMJFHCJMOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.091,"smiles":"COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1","spectrum_id":"CCMSLIB00016224428","spectrum_index":12235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carotegrast methyl","exact_mass":568.128,"inchikey":"MMHHPKCJJIFLBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.136,"smiles":"COC(=O)C(Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016224429","spectrum_index":12236},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"balapiravir","exact_mass":494.213,"inchikey":"VKXWOLCNTHXCLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.203,"smiles":"CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016224430","spectrum_index":12237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7289969","exact_mass":403.19,"inchikey":"OPESRHNSVRRBIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.198,"smiles":"COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016224431","spectrum_index":12238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Treprostinil","exact_mass":390.24,"inchikey":"PAJMKGZZBBTTOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.248,"smiles":"CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21","spectrum_id":"CCMSLIB00016224432","spectrum_index":12239},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Treprostinil","exact_mass":390.241,"inchikey":"PAJMKGZZBBTTOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.23,"smiles":"CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21","spectrum_id":"CCMSLIB00016224433","spectrum_index":12240},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7289969","exact_mass":403.189,"inchikey":"OPESRHNSVRRBIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.179,"smiles":"COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016224434","spectrum_index":12241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pralatrexate","exact_mass":477.176,"inchikey":"OGSBUKJUDHAQEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.184,"smiles":"C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016224435","spectrum_index":12242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivarmacitinib","exact_mass":414.159,"inchikey":"DNBCBAXDWNDRNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.166,"smiles":"COc1nsc(NC(=O)N2CC3CC(N(C)c4c5cc[nH]c5ncn4)CC3C2)n1","spectrum_id":"CCMSLIB00016224436","spectrum_index":12243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dioxadrol","exact_mass":309.173,"inchikey":"HGKAMARNFGKMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1","spectrum_id":"CCMSLIB00016224437","spectrum_index":12244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitisinone","exact_mass":329.051,"inchikey":"OUBCNLGXQFSTLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.059,"smiles":"O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016224438","spectrum_index":12245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"95445-79-7","exact_mass":467.091,"inchikey":"OBWJAVIHPMZUHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.099,"smiles":"COC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F","spectrum_id":"CCMSLIB00016224439","spectrum_index":12246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acranil","exact_mass":387.171,"inchikey":"UDDPPYHULIXFDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.179,"smiles":"CCN(CC)CC(O)CNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","spectrum_id":"CCMSLIB00016224440","spectrum_index":12247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163131","exact_mass":324.195,"inchikey":"WXYSJHVTKDQKSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.203,"smiles":"CCNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1","spectrum_id":"CCMSLIB00016224441","spectrum_index":12248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vincamine","exact_mass":354.194,"inchikey":"RXPRRQLKFXBCSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.202,"smiles":"CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)(C(=O)OC)C2","spectrum_id":"CCMSLIB00016224442","spectrum_index":12249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piprofurol","exact_mass":455.231,"inchikey":"LIAPJIQUUKLLDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.239,"smiles":"COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224443","spectrum_index":12250},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piprofurol","exact_mass":455.231,"inchikey":"LIAPJIQUUKLLDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.228,"smiles":"COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224444","spectrum_index":12251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propafenone","exact_mass":341.199,"inchikey":"JWHAUXFOSRPERK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.207,"smiles":"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1","spectrum_id":"CCMSLIB00016224445","spectrum_index":12252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naftopidil","exact_mass":392.21,"inchikey":"HRRBJVNMSRJFHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1","spectrum_id":"CCMSLIB00016224446","spectrum_index":12253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"irbesartan","exact_mass":428.233,"inchikey":"YOSHYTLCDANDAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.241,"smiles":"CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224448","spectrum_index":12254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xl-888","exact_mass":503.289,"inchikey":"LHGWWAFKVCIILM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.297,"smiles":"CCC(C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1","spectrum_id":"CCMSLIB00016224450","spectrum_index":12255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fendiline","exact_mass":315.199,"inchikey":"NMKSAYKQLCHXDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.207,"smiles":"CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224451","spectrum_index":12256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mupirocin","exact_mass":500.299,"inchikey":"MINDHVHHQZYEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.307,"smiles":"CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O","spectrum_id":"CCMSLIB00016224452","spectrum_index":12257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIMASARTAN","exact_mass":501.232,"inchikey":"AMEROGPZOLAFBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.239,"smiles":"CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224453","spectrum_index":12258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ontazolast","exact_mass":335.2,"inchikey":"RVXKHAITGKBBAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.208,"smiles":"Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2","spectrum_id":"CCMSLIB00016224454","spectrum_index":12259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"105350-26-3","exact_mass":370.131,"inchikey":"LMPZHLXYBWGGNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.139,"smiles":"O=C(O)c1ccccc1Nc1cc(OCc2nc3ccccc3cc2)ccc1","spectrum_id":"CCMSLIB00016224455","spectrum_index":12260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRA1000","exact_mass":476.241,"inchikey":"DDSMCPASYQDKFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.249,"smiles":"CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(SC)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016224456","spectrum_index":12261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL214719","exact_mass":527.17,"inchikey":"VXHRQVMQVYQGQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.178,"smiles":"O=C(O)Cc1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4ncc3Cc3ccccc3)c2)cc1","spectrum_id":"CCMSLIB00016224457","spectrum_index":12262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acranil","exact_mass":387.172,"inchikey":"UDDPPYHULIXFDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.18,"smiles":"CCN(CC)CC(O)CNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","spectrum_id":"CCMSLIB00016224458","spectrum_index":12263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivarmacitinib","exact_mass":414.159,"inchikey":"DNBCBAXDWNDRNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.167,"smiles":"COc1nsc(NC(=O)N2CC3CC(N(C)c4c5cc[nH]c5ncn4)CC3C2)n1","spectrum_id":"CCMSLIB00016224459","spectrum_index":12264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dioxadrol","exact_mass":309.173,"inchikey":"HGKAMARNFGKMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1","spectrum_id":"CCMSLIB00016224460","spectrum_index":12265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propafenone","exact_mass":341.2,"inchikey":"JWHAUXFOSRPERK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.208,"smiles":"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1","spectrum_id":"CCMSLIB00016224461","spectrum_index":12266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xl-888","exact_mass":503.29,"inchikey":"LHGWWAFKVCIILM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.298,"smiles":"CCC(C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1","spectrum_id":"CCMSLIB00016224462","spectrum_index":12267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitisinone","exact_mass":329.052,"inchikey":"OUBCNLGXQFSTLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.059,"smiles":"O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016224463","spectrum_index":12268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"105350-26-3","exact_mass":370.132,"inchikey":"LMPZHLXYBWGGNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.14,"smiles":"O=C(O)c1ccccc1Nc1cc(OCc2nc3ccccc3cc2)ccc1","spectrum_id":"CCMSLIB00016224464","spectrum_index":12269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRA1000","exact_mass":476.242,"inchikey":"DDSMCPASYQDKFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.25,"smiles":"CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(SC)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016224465","spectrum_index":12270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"95445-79-7","exact_mass":467.093,"inchikey":"OBWJAVIHPMZUHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.101,"smiles":"COC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F","spectrum_id":"CCMSLIB00016224466","spectrum_index":12271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pralatrexate","exact_mass":477.176,"inchikey":"OGSBUKJUDHAQEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.184,"smiles":"C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016224467","spectrum_index":12272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vincamine","exact_mass":354.195,"inchikey":"RXPRRQLKFXBCSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.203,"smiles":"CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)(C(=O)OC)C2","spectrum_id":"CCMSLIB00016224468","spectrum_index":12273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piprofurol","exact_mass":455.231,"inchikey":"LIAPJIQUUKLLDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.239,"smiles":"COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224469","spectrum_index":12274},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piprofurol","exact_mass":455.231,"inchikey":"LIAPJIQUUKLLDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.229,"smiles":"COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224470","spectrum_index":12275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"irbesartan","exact_mass":428.233,"inchikey":"YOSHYTLCDANDAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.241,"smiles":"CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224471","spectrum_index":12276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mupirocin","exact_mass":500.298,"inchikey":"MINDHVHHQZYEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.306,"smiles":"CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O","spectrum_id":"CCMSLIB00016224472","spectrum_index":12277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fendiline","exact_mass":315.199,"inchikey":"NMKSAYKQLCHXDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.207,"smiles":"CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224473","spectrum_index":12278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIMASARTAN","exact_mass":501.231,"inchikey":"AMEROGPZOLAFBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.239,"smiles":"CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224474","spectrum_index":12279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ontazolast","exact_mass":335.201,"inchikey":"RVXKHAITGKBBAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.208,"smiles":"Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2","spectrum_id":"CCMSLIB00016224475","spectrum_index":12280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL214719","exact_mass":527.172,"inchikey":"VXHRQVMQVYQGQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.179,"smiles":"O=C(O)Cc1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4ncc3Cc3ccccc3)c2)cc1","spectrum_id":"CCMSLIB00016224476","spectrum_index":12281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4209777","exact_mass":528.31,"inchikey":"HZXGLEQMLNKLOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.317,"smiles":"CCCCCCCCCCCCCCCC(=O)OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016224477","spectrum_index":12282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naftopidil","exact_mass":392.217,"inchikey":"HRRBJVNMSRJFHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.225,"smiles":"COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1","spectrum_id":"CCMSLIB00016224478","spectrum_index":12283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acranil","exact_mass":387.171,"inchikey":"UDDPPYHULIXFDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.179,"smiles":"CCN(CC)CC(O)CNc1c2ccc(Cl)cc2nc2ccc(OC)cc12","spectrum_id":"CCMSLIB00016224479","spectrum_index":12284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ivarmacitinib","exact_mass":414.159,"inchikey":"DNBCBAXDWNDRNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.167,"smiles":"COc1nsc(NC(=O)N2CC3CC(N(C)c4c5cc[nH]c5ncn4)CC3C2)n1","spectrum_id":"CCMSLIB00016224480","spectrum_index":12285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"vincamine","exact_mass":354.194,"inchikey":"RXPRRQLKFXBCSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.202,"smiles":"CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)(C(=O)OC)C2","spectrum_id":"CCMSLIB00016224481","spectrum_index":12286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dioxadrol","exact_mass":309.173,"inchikey":"HGKAMARNFGKMLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.181,"smiles":"c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1","spectrum_id":"CCMSLIB00016224482","spectrum_index":12287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fendiline","exact_mass":315.199,"inchikey":"NMKSAYKQLCHXDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.207,"smiles":"CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224483","spectrum_index":12288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitisinone","exact_mass":329.051,"inchikey":"OUBCNLGXQFSTLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.059,"smiles":"O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016224484","spectrum_index":12289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"105350-26-3","exact_mass":370.132,"inchikey":"LMPZHLXYBWGGNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.14,"smiles":"O=C(O)c1ccccc1Nc1cc(OCc2nc3ccccc3cc2)ccc1","spectrum_id":"CCMSLIB00016224485","spectrum_index":12290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CRA1000","exact_mass":476.242,"inchikey":"DDSMCPASYQDKFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.249,"smiles":"CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(SC)cc(C(C)C)cc1","spectrum_id":"CCMSLIB00016224486","spectrum_index":12291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL214719","exact_mass":527.172,"inchikey":"VXHRQVMQVYQGQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.179,"smiles":"O=C(O)Cc1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4ncc3Cc3ccccc3)c2)cc1","spectrum_id":"CCMSLIB00016224487","spectrum_index":12292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pralatrexate","exact_mass":477.176,"inchikey":"OGSBUKJUDHAQEA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.184,"smiles":"C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1","spectrum_id":"CCMSLIB00016224488","spectrum_index":12293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piprofurol","exact_mass":455.231,"inchikey":"LIAPJIQUUKLLDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.239,"smiles":"COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224489","spectrum_index":12294},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piprofurol","exact_mass":455.231,"inchikey":"LIAPJIQUUKLLDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.229,"smiles":"COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224490","spectrum_index":12295},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propafenone","exact_mass":341.199,"inchikey":"JWHAUXFOSRPERK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.189,"smiles":"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1","spectrum_id":"CCMSLIB00016224491","spectrum_index":12296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propafenone","exact_mass":341.199,"inchikey":"JWHAUXFOSRPERK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.207,"smiles":"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1","spectrum_id":"CCMSLIB00016224492","spectrum_index":12297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"naftopidil","exact_mass":392.21,"inchikey":"HRRBJVNMSRJFHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.218,"smiles":"COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1","spectrum_id":"CCMSLIB00016224493","spectrum_index":12298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"irbesartan","exact_mass":428.233,"inchikey":"YOSHYTLCDANDAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.241,"smiles":"CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224495","spectrum_index":12299},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xl-888","exact_mass":503.289,"inchikey":"LHGWWAFKVCIILM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.279,"smiles":"CCC(C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1","spectrum_id":"CCMSLIB00016224496","spectrum_index":12300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xl-888","exact_mass":503.289,"inchikey":"LHGWWAFKVCIILM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.297,"smiles":"CCC(C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1","spectrum_id":"CCMSLIB00016224497","spectrum_index":12301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mupirocin","exact_mass":500.299,"inchikey":"MINDHVHHQZYEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.307,"smiles":"CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O","spectrum_id":"CCMSLIB00016224498","spectrum_index":12302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIMASARTAN","exact_mass":501.231,"inchikey":"AMEROGPZOLAFBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.239,"smiles":"CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224499","spectrum_index":12303},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gomisin A","exact_mass":416.184,"inchikey":"ZWRRJEICIPUPHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.173,"smiles":"COc1c(OC)c(OC)c2c(c1)CC(C)(O)C(C)Cc1cc3c(OCO3)c(OC)c1-2","spectrum_id":"CCMSLIB00016224500","spectrum_index":12304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ontazolast","exact_mass":335.2,"inchikey":"RVXKHAITGKBBAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.208,"smiles":"Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2","spectrum_id":"CCMSLIB00016224501","spectrum_index":12305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RUTIN","exact_mass":610.153,"inchikey":"IKGXIBQEEMLURG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.161,"smiles":"CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016224502","spectrum_index":12306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNAP-7941","exact_mass":613.271,"inchikey":"FWMHZWMPUWAUPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.279,"smiles":"COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3cc(NC(C)=O)ccc3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016224503","spectrum_index":12307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11918299","exact_mass":355.215,"inchikey":"RVQWLGYJMUKJRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.223,"smiles":"CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC","spectrum_id":"CCMSLIB00016224504","spectrum_index":12308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tracazolate","exact_mass":304.19,"inchikey":"PCTRYMLLRKWXGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.198,"smiles":"CCCCNc1c2cnn(CC)c2nc(C)c1C(=O)OCC","spectrum_id":"CCMSLIB00016224505","spectrum_index":12309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chlorproethazine","exact_mass":346.127,"inchikey":"DBOUGBAQLIXZLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.135,"smiles":"CCN(CC)CCCN1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016224506","spectrum_index":12310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FG-5893","exact_mass":465.224,"inchikey":"NDCPNKXUTJGQQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.231,"smiles":"COC(=O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1","spectrum_id":"CCMSLIB00016224507","spectrum_index":12311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butenafine","exact_mass":317.215,"inchikey":"ABJKWBDEJIDSJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.222,"smiles":"CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12","spectrum_id":"CCMSLIB00016224508","spectrum_index":12312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DANEGAPTIDE","exact_mass":291.122,"inchikey":"BIZKIHUJGMSVFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.13,"smiles":"NCC(=O)N1CC(NC(=O)c2ccccc2)CC1C(=O)O","spectrum_id":"CCMSLIB00016224509","spectrum_index":12313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desvenlafaxine","exact_mass":263.189,"inchikey":"KYYIDSXMWOZKMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.197,"smiles":"CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1","spectrum_id":"CCMSLIB00016224511","spectrum_index":12314},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desvenlafaxine","exact_mass":263.189,"inchikey":"KYYIDSXMWOZKMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.186,"smiles":"CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1","spectrum_id":"CCMSLIB00016224512","spectrum_index":12315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL125833","exact_mass":413.186,"inchikey":"BXUCYYQHKCMHKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.194,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(c4ccccn4)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224513","spectrum_index":12316},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tenoxicam","exact_mass":337.019,"inchikey":"LZNWYQJJBLGYLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.009,"smiles":"CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O","spectrum_id":"CCMSLIB00016224514","spectrum_index":12317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tenoxicam","exact_mass":337.019,"inchikey":"LZNWYQJJBLGYLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.027,"smiles":"CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O","spectrum_id":"CCMSLIB00016224515","spectrum_index":12318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLYMIDINE","exact_mass":309.079,"inchikey":"QFWPJPIVLCBXFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.086,"smiles":"COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1","spectrum_id":"CCMSLIB00016224516","spectrum_index":12319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eplerenone","exact_mass":414.204,"inchikey":"JUKPWJGBANNWMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.212,"smiles":"COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13","spectrum_id":"CCMSLIB00016224517","spectrum_index":12320},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-5069","exact_mass":476.1,"inchikey":"QZECRCLSIGFCIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.09,"smiles":"CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO","spectrum_id":"CCMSLIB00016224518","spectrum_index":12321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-5069","exact_mass":476.1,"inchikey":"QZECRCLSIGFCIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.108,"smiles":"CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO","spectrum_id":"CCMSLIB00016224519","spectrum_index":12322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL904380","exact_mass":558.213,"inchikey":"BRWUCTKMCKZTRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.221,"smiles":"O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016224520","spectrum_index":12323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-219994","exact_mass":438.14,"inchikey":"IRAAJHYKQDFNFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.148,"smiles":"CN(CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1","spectrum_id":"CCMSLIB00016224521","spectrum_index":12324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesterolone","exact_mass":304.24,"inchikey":"UXYRZJKIQKRJCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.248,"smiles":"CC1CC(=O)CC2CCC3C4CCC(O)C4(C)CCC3C12C","spectrum_id":"CCMSLIB00016224522","spectrum_index":12325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC366","exact_mass":493.096,"inchikey":"LPDMGLQVNLDYKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.104,"smiles":"O=C(C=Cc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224523","spectrum_index":12326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6815011","exact_mass":516.208,"inchikey":"UIYTZKJYEDVNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.216,"smiles":"COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016224524","spectrum_index":12327},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BECLOMETHASONE DIPROPIONATE","exact_mass":520.222,"inchikey":"KUVIULQEHSCUHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.22,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C","spectrum_id":"CCMSLIB00016224525","spectrum_index":12328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BECLOMETHASONE DIPROPIONATE","exact_mass":520.222,"inchikey":"KUVIULQEHSCUHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.23,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C","spectrum_id":"CCMSLIB00016224526","spectrum_index":12329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RUTIN","exact_mass":610.155,"inchikey":"IKGXIBQEEMLURG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.163,"smiles":"CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016224527","spectrum_index":12330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNAP-7941","exact_mass":613.272,"inchikey":"FWMHZWMPUWAUPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.28,"smiles":"COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3cc(NC(C)=O)ccc3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016224528","spectrum_index":12331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11918299","exact_mass":355.215,"inchikey":"RVQWLGYJMUKJRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.223,"smiles":"CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC","spectrum_id":"CCMSLIB00016224529","spectrum_index":12332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tracazolate","exact_mass":304.191,"inchikey":"PCTRYMLLRKWXGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.199,"smiles":"CCCCNc1c2cnn(CC)c2nc(C)c1C(=O)OCC","spectrum_id":"CCMSLIB00016224530","spectrum_index":12333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chlorproethazine","exact_mass":346.127,"inchikey":"DBOUGBAQLIXZLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.135,"smiles":"CCN(CC)CCCN1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016224531","spectrum_index":12334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FG-5893","exact_mass":465.224,"inchikey":"NDCPNKXUTJGQQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.231,"smiles":"COC(=O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1","spectrum_id":"CCMSLIB00016224532","spectrum_index":12335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butenafine","exact_mass":317.215,"inchikey":"ABJKWBDEJIDSJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.223,"smiles":"CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12","spectrum_id":"CCMSLIB00016224533","spectrum_index":12336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desvenlafaxine","exact_mass":263.189,"inchikey":"KYYIDSXMWOZKMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.196,"smiles":"CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1","spectrum_id":"CCMSLIB00016224534","spectrum_index":12337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL125833","exact_mass":413.187,"inchikey":"BXUCYYQHKCMHKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.194,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(c4ccccn4)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224535","spectrum_index":12338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLYMIDINE","exact_mass":309.079,"inchikey":"QFWPJPIVLCBXFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.087,"smiles":"COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1","spectrum_id":"CCMSLIB00016224536","spectrum_index":12339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eplerenone","exact_mass":414.204,"inchikey":"JUKPWJGBANNWMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.212,"smiles":"COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13","spectrum_id":"CCMSLIB00016224537","spectrum_index":12340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tenoxicam","exact_mass":337.019,"inchikey":"LZNWYQJJBLGYLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.027,"smiles":"CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O","spectrum_id":"CCMSLIB00016224538","spectrum_index":12341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-5069","exact_mass":476.1,"inchikey":"QZECRCLSIGFCIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.108,"smiles":"CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO","spectrum_id":"CCMSLIB00016224539","spectrum_index":12342},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-5069","exact_mass":476.1,"inchikey":"QZECRCLSIGFCIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.09,"smiles":"CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO","spectrum_id":"CCMSLIB00016224540","spectrum_index":12343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL904380","exact_mass":558.214,"inchikey":"BRWUCTKMCKZTRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.221,"smiles":"O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016224541","spectrum_index":12344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-219994","exact_mass":438.141,"inchikey":"IRAAJHYKQDFNFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.148,"smiles":"CN(CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1","spectrum_id":"CCMSLIB00016224542","spectrum_index":12345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesterolone","exact_mass":304.24,"inchikey":"UXYRZJKIQKRJCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.247,"smiles":"CC1CC(=O)CC2CCC3C4CCC(O)C4(C)CCC3C12C","spectrum_id":"CCMSLIB00016224543","spectrum_index":12346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC366","exact_mass":493.097,"inchikey":"LPDMGLQVNLDYKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.105,"smiles":"O=C(C=Cc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224545","spectrum_index":12347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NORGESTIMATE","exact_mass":369.231,"inchikey":"KIQQMECNKUGGKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.239,"smiles":"C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC","spectrum_id":"CCMSLIB00016224546","spectrum_index":12348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BECLOMETHASONE DIPROPIONATE","exact_mass":520.222,"inchikey":"KUVIULQEHSCUHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.23,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C","spectrum_id":"CCMSLIB00016224547","spectrum_index":12349},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6815011","exact_mass":516.209,"inchikey":"UIYTZKJYEDVNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.198,"smiles":"COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016224548","spectrum_index":12350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6815011","exact_mass":516.208,"inchikey":"UIYTZKJYEDVNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.216,"smiles":"COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016224549","spectrum_index":12351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RUTIN","exact_mass":610.152,"inchikey":"IKGXIBQEEMLURG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.16,"smiles":"CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016224550","spectrum_index":12352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SNAP-7941","exact_mass":613.271,"inchikey":"FWMHZWMPUWAUPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.278,"smiles":"COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3cc(NC(C)=O)ccc3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016224551","spectrum_index":12353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11918299","exact_mass":355.215,"inchikey":"RVQWLGYJMUKJRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.223,"smiles":"CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC","spectrum_id":"CCMSLIB00016224552","spectrum_index":12354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tracazolate","exact_mass":304.191,"inchikey":"PCTRYMLLRKWXGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.198,"smiles":"CCCCNc1c2cnn(CC)c2nc(C)c1C(=O)OCC","spectrum_id":"CCMSLIB00016224553","spectrum_index":12355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chlorproethazine","exact_mass":346.127,"inchikey":"DBOUGBAQLIXZLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.135,"smiles":"CCN(CC)CCCN1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016224554","spectrum_index":12356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butenafine","exact_mass":317.215,"inchikey":"ABJKWBDEJIDSJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.223,"smiles":"CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12","spectrum_id":"CCMSLIB00016224555","spectrum_index":12357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL125833","exact_mass":413.187,"inchikey":"BXUCYYQHKCMHKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.195,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(c4ccccn4)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224556","spectrum_index":12358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLYMIDINE","exact_mass":309.078,"inchikey":"QFWPJPIVLCBXFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.086,"smiles":"COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1","spectrum_id":"CCMSLIB00016224557","spectrum_index":12359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eplerenone","exact_mass":414.204,"inchikey":"JUKPWJGBANNWMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.212,"smiles":"COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13","spectrum_id":"CCMSLIB00016224558","spectrum_index":12360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tenoxicam","exact_mass":337.019,"inchikey":"LZNWYQJJBLGYLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.027,"smiles":"CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O","spectrum_id":"CCMSLIB00016224559","spectrum_index":12361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-5069","exact_mass":476.1,"inchikey":"QZECRCLSIGFCIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.108,"smiles":"CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO","spectrum_id":"CCMSLIB00016224560","spectrum_index":12362},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-5069","exact_mass":476.1,"inchikey":"QZECRCLSIGFCIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.09,"smiles":"CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO","spectrum_id":"CCMSLIB00016224561","spectrum_index":12363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FG-5893","exact_mass":465.223,"inchikey":"NDCPNKXUTJGQQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.231,"smiles":"COC(=O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1","spectrum_id":"CCMSLIB00016224562","spectrum_index":12364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL904380","exact_mass":558.213,"inchikey":"BRWUCTKMCKZTRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.221,"smiles":"O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016224563","spectrum_index":12365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-219994","exact_mass":438.141,"inchikey":"IRAAJHYKQDFNFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.149,"smiles":"CN(CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1","spectrum_id":"CCMSLIB00016224564","spectrum_index":12366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mesterolone","exact_mass":304.24,"inchikey":"UXYRZJKIQKRJCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.248,"smiles":"CC1CC(=O)CC2CCC3C4CCC(O)C4(C)CCC3C12C","spectrum_id":"CCMSLIB00016224565","spectrum_index":12367},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC366","exact_mass":493.097,"inchikey":"LPDMGLQVNLDYKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.087,"smiles":"O=C(C=Cc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224566","spectrum_index":12368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC366","exact_mass":493.097,"inchikey":"LPDMGLQVNLDYKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.105,"smiles":"O=C(C=Cc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224567","spectrum_index":12369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NORGESTIMATE","exact_mass":369.23,"inchikey":"KIQQMECNKUGGKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.238,"smiles":"C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC","spectrum_id":"CCMSLIB00016224568","spectrum_index":12370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BECLOMETHASONE DIPROPIONATE","exact_mass":520.222,"inchikey":"KUVIULQEHSCUHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.23,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C","spectrum_id":"CCMSLIB00016224569","spectrum_index":12371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6815011","exact_mass":516.208,"inchikey":"UIYTZKJYEDVNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.216,"smiles":"COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016224570","spectrum_index":12372},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6815011","exact_mass":516.208,"inchikey":"UIYTZKJYEDVNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.198,"smiles":"COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016224571","spectrum_index":12373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Moxipraquine","exact_mass":414.294,"inchikey":"UDXZUNMRLVAEJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.302,"smiles":"COc1cc(NCCCCCCN2CCN(CCC(C)O)CC2)c2ncccc2c1","spectrum_id":"CCMSLIB00016224572","spectrum_index":12374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elarofiban","exact_mass":416.242,"inchikey":"ABNXKGFLZFSILK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.25,"smiles":"O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1","spectrum_id":"CCMSLIB00016224573","spectrum_index":12375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eptapirone","exact_mass":345.192,"inchikey":"NMYAHEULKSYAPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.2,"smiles":"Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O","spectrum_id":"CCMSLIB00016224574","spectrum_index":12376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DY-9760E free base","exact_mass":494.22,"inchikey":"KSWPGVNFLOBEBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.228,"smiles":"COc1c(OC)cc2c(c1)c(CCN1CCN(c3c(C)c(Cl)ccc3)CC1)nn2Cc1cnc[nH]1","spectrum_id":"CCMSLIB00016224575","spectrum_index":12377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18106114","exact_mass":432.931,"inchikey":"NBWCRIRCUMRRFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.939,"smiles":"Cc1ccc(C(=O)Oc2c3nc(C)ccc3c(Br)cc2Br)cc1","spectrum_id":"CCMSLIB00016224576","spectrum_index":12378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KXX3WL2K5P","exact_mass":448.094,"inchikey":"NCPUFPHVKAPNOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.102,"smiles":"O=C(O)COc1c(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1","spectrum_id":"CCMSLIB00016224577","spectrum_index":12379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miridesap","exact_mass":340.164,"inchikey":"HZLAWYIBLZNRFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.171,"smiles":"O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016224579","spectrum_index":12380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162023","exact_mass":332.129,"inchikey":"AUJKWLGOXRSXRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.137,"smiles":"CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2n1","spectrum_id":"CCMSLIB00016224580","spectrum_index":12381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-131112","exact_mass":403.165,"inchikey":"ZVZRDFTXNAZBOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.173,"smiles":"CC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C1","spectrum_id":"CCMSLIB00016224581","spectrum_index":12382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR-150106","exact_mass":382.166,"inchikey":"ZXXHOPNSTZKWRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.174,"smiles":"FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1","spectrum_id":"CCMSLIB00016224582","spectrum_index":12383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Simotinib","exact_mass":500.163,"inchikey":"OXWUWXCJDBRCCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.171,"smiles":"COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1","spectrum_id":"CCMSLIB00016224583","spectrum_index":12384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2H-Isoindole-2-acetamide, 1,3-dihydro-1,3-dioxo-N-[1-(2-phenylethyl)-4-piperidinyl]-","exact_mass":391.19,"inchikey":"ZOZUIKBHFLUDMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.198,"smiles":"O=C(CN1C(=O)c2ccccc2C1=O)NC1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016224584","spectrum_index":12385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-44643","exact_mass":431.141,"inchikey":"GKSHSRPPQWZQCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.148,"smiles":"O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016224585","spectrum_index":12386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VSN-16","exact_mass":318.195,"inchikey":"SVYRYFAUQHVGAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.203,"smiles":"CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016224586","spectrum_index":12387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofigatran","exact_mass":484.309,"inchikey":"MNMZVSQUWOILCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.316,"smiles":"CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C","spectrum_id":"CCMSLIB00016224587","spectrum_index":12388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL288246","exact_mass":510.249,"inchikey":"CQVJTTOZTTVVBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.256,"smiles":"CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224588","spectrum_index":12389},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL288246","exact_mass":510.249,"inchikey":"CQVJTTOZTTVVBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.212,"smiles":"CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224589","spectrum_index":12390},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL288246","exact_mass":510.249,"inchikey":"CQVJTTOZTTVVBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.238,"smiles":"CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224590","spectrum_index":12391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL332082","exact_mass":413.218,"inchikey":"YVKYTIURMVOWPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.226,"smiles":"CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016224591","spectrum_index":12392},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL332082","exact_mass":413.218,"inchikey":"YVKYTIURMVOWPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.208,"smiles":"CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016224592","spectrum_index":12393},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162747","exact_mass":416.183,"inchikey":"OFFRUDHWYCXIJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.173,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016224593","spectrum_index":12394},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162729","exact_mass":451.181,"inchikey":"MFMLQDBXOSNSDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.171,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016224594","spectrum_index":12395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162729","exact_mass":451.183,"inchikey":"MFMLQDBXOSNSDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.19,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016224595","spectrum_index":12396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162747","exact_mass":416.185,"inchikey":"OFFRUDHWYCXIJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.193,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016224596","spectrum_index":12397},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4046119","exact_mass":366.146,"inchikey":"NQXGVIGCLKKTSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.136,"smiles":"COc1cc(C2CC(O)c3c(O2)c2ccccc2cc3)cc(OC)c1OC","spectrum_id":"CCMSLIB00016224597","spectrum_index":12398},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162955","exact_mass":483.183,"inchikey":"UYQWOBJMKIHGFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.172,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1","spectrum_id":"CCMSLIB00016224598","spectrum_index":12399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162955","exact_mass":483.182,"inchikey":"UYQWOBJMKIHGFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.19,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1","spectrum_id":"CCMSLIB00016224599","spectrum_index":12400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11512417","exact_mass":362.152,"inchikey":"LXXHFCPXKHFGLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.16,"smiles":"CCCc1c(C2CC2c2ccccc2C)oc2c(cc(C(=O)O)cc2)c1=O","spectrum_id":"CCMSLIB00016224600","spectrum_index":12401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Embeconazole","exact_mass":542.159,"inchikey":"XSRKBFUVSRRJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.167,"smiles":"CC(SC1COC(C=CC=Cc2c(F)cc(C#N)cc2)OC1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016224601","spectrum_index":12402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fonadelpar","exact_mass":504.133,"inchikey":"WWKYLBGQYALEDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.14,"smiles":"Cc1cc2c(cc1OCC(=O)O)onc2CCc1c(C(C)C)nc(-c2ccc(C(F)(F)F)cc2)s1","spectrum_id":"CCMSLIB00016224602","spectrum_index":12403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elarofiban","exact_mass":416.242,"inchikey":"ABNXKGFLZFSILK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.25,"smiles":"O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1","spectrum_id":"CCMSLIB00016224603","spectrum_index":12404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KXX3WL2K5P","exact_mass":448.094,"inchikey":"NCPUFPHVKAPNOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.102,"smiles":"O=C(O)COc1c(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1","spectrum_id":"CCMSLIB00016224604","spectrum_index":12405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eptapirone","exact_mass":345.191,"inchikey":"NMYAHEULKSYAPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.199,"smiles":"Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O","spectrum_id":"CCMSLIB00016224605","spectrum_index":12406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DY-9760E free base","exact_mass":494.22,"inchikey":"KSWPGVNFLOBEBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.228,"smiles":"COc1c(OC)cc2c(c1)c(CCN1CCN(c3c(C)c(Cl)ccc3)CC1)nn2Cc1cnc[nH]1","spectrum_id":"CCMSLIB00016224606","spectrum_index":12407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL332082","exact_mass":413.218,"inchikey":"YVKYTIURMVOWPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.226,"smiles":"CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016224607","spectrum_index":12408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fonadelpar","exact_mass":504.133,"inchikey":"WWKYLBGQYALEDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.141,"smiles":"Cc1cc2c(cc1OCC(=O)O)onc2CCc1c(C(C)C)nc(-c2ccc(C(F)(F)F)cc2)s1","spectrum_id":"CCMSLIB00016224608","spectrum_index":12409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18106114","exact_mass":432.931,"inchikey":"NBWCRIRCUMRRFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.939,"smiles":"Cc1ccc(C(=O)Oc2c3nc(C)ccc3c(Br)cc2Br)cc1","spectrum_id":"CCMSLIB00016224609","spectrum_index":12410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miridesap","exact_mass":340.163,"inchikey":"HZLAWYIBLZNRFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.171,"smiles":"O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016224610","spectrum_index":12411},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miridesap","exact_mass":340.163,"inchikey":"HZLAWYIBLZNRFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.153,"smiles":"O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016224611","spectrum_index":12412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162023","exact_mass":332.128,"inchikey":"AUJKWLGOXRSXRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.136,"smiles":"CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2n1","spectrum_id":"CCMSLIB00016224612","spectrum_index":12413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-131112","exact_mass":403.166,"inchikey":"ZVZRDFTXNAZBOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.174,"smiles":"CC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C1","spectrum_id":"CCMSLIB00016224613","spectrum_index":12414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR-150106","exact_mass":382.166,"inchikey":"ZXXHOPNSTZKWRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.173,"smiles":"FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1","spectrum_id":"CCMSLIB00016224614","spectrum_index":12415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Simotinib","exact_mass":500.163,"inchikey":"OXWUWXCJDBRCCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.17,"smiles":"COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1","spectrum_id":"CCMSLIB00016224615","spectrum_index":12416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2H-Isoindole-2-acetamide, 1,3-dihydro-1,3-dioxo-N-[1-(2-phenylethyl)-4-piperidinyl]-","exact_mass":391.19,"inchikey":"ZOZUIKBHFLUDMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.198,"smiles":"O=C(CN1C(=O)c2ccccc2C1=O)NC1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016224616","spectrum_index":12417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-44643","exact_mass":431.141,"inchikey":"GKSHSRPPQWZQCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.148,"smiles":"O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016224617","spectrum_index":12418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VSN-16","exact_mass":318.194,"inchikey":"SVYRYFAUQHVGAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.202,"smiles":"CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016224618","spectrum_index":12419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofigatran","exact_mass":484.309,"inchikey":"MNMZVSQUWOILCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.317,"smiles":"CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C","spectrum_id":"CCMSLIB00016224619","spectrum_index":12420},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofigatran","exact_mass":484.309,"inchikey":"MNMZVSQUWOILCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.299,"smiles":"CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C","spectrum_id":"CCMSLIB00016224620","spectrum_index":12421},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL288246","exact_mass":510.249,"inchikey":"CQVJTTOZTTVVBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.239,"smiles":"CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224621","spectrum_index":12422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL288246","exact_mass":510.249,"inchikey":"CQVJTTOZTTVVBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.257,"smiles":"CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224622","spectrum_index":12423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162729","exact_mass":451.183,"inchikey":"MFMLQDBXOSNSDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.191,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016224624","spectrum_index":12424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162747","exact_mass":416.186,"inchikey":"OFFRUDHWYCXIJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.194,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016224625","spectrum_index":12425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162955","exact_mass":483.184,"inchikey":"UYQWOBJMKIHGFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.191,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1","spectrum_id":"CCMSLIB00016224627","spectrum_index":12426},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162955","exact_mass":483.183,"inchikey":"UYQWOBJMKIHGFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.173,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1","spectrum_id":"CCMSLIB00016224628","spectrum_index":12427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11512417","exact_mass":362.152,"inchikey":"LXXHFCPXKHFGLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.16,"smiles":"CCCc1c(C2CC2c2ccccc2C)oc2c(cc(C(=O)O)cc2)c1=O","spectrum_id":"CCMSLIB00016224629","spectrum_index":12428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Embeconazole","exact_mass":542.16,"inchikey":"XSRKBFUVSRRJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.168,"smiles":"CC(SC1COC(C=CC=Cc2c(F)cc(C#N)cc2)OC1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016224630","spectrum_index":12429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loteprednol","exact_mass":394.16,"inchikey":"YPZVAYHNBBHPTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.168,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)OCCl","spectrum_id":"CCMSLIB00016224631","spectrum_index":12430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eptapirone","exact_mass":345.192,"inchikey":"NMYAHEULKSYAPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.2,"smiles":"Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O","spectrum_id":"CCMSLIB00016224632","spectrum_index":12431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL18106114","exact_mass":432.931,"inchikey":"NBWCRIRCUMRRFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.939,"smiles":"Cc1ccc(C(=O)Oc2c3nc(C)ccc3c(Br)cc2Br)cc1","spectrum_id":"CCMSLIB00016224633","spectrum_index":12432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elarofiban","exact_mass":416.243,"inchikey":"ABNXKGFLZFSILK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.251,"smiles":"O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1","spectrum_id":"CCMSLIB00016224634","spectrum_index":12433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KXX3WL2K5P","exact_mass":448.094,"inchikey":"NCPUFPHVKAPNOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.102,"smiles":"O=C(O)COc1c(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1","spectrum_id":"CCMSLIB00016224635","spectrum_index":12434},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KXX3WL2K5P","exact_mass":448.094,"inchikey":"NCPUFPHVKAPNOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.084,"smiles":"O=C(O)COc1c(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1","spectrum_id":"CCMSLIB00016224636","spectrum_index":12435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miridesap","exact_mass":340.164,"inchikey":"HZLAWYIBLZNRFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.171,"smiles":"O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016224637","spectrum_index":12436},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Miridesap","exact_mass":340.164,"inchikey":"HZLAWYIBLZNRFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.153,"smiles":"O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O","spectrum_id":"CCMSLIB00016224638","spectrum_index":12437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162023","exact_mass":332.128,"inchikey":"AUJKWLGOXRSXRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.136,"smiles":"CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2n1","spectrum_id":"CCMSLIB00016224639","spectrum_index":12438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-131112","exact_mass":403.166,"inchikey":"ZVZRDFTXNAZBOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.174,"smiles":"CC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C1","spectrum_id":"CCMSLIB00016224640","spectrum_index":12439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR-150106","exact_mass":382.165,"inchikey":"ZXXHOPNSTZKWRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.173,"smiles":"FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1","spectrum_id":"CCMSLIB00016224641","spectrum_index":12440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Simotinib","exact_mass":500.163,"inchikey":"OXWUWXCJDBRCCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.17,"smiles":"COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1","spectrum_id":"CCMSLIB00016224643","spectrum_index":12441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2H-Isoindole-2-acetamide, 1,3-dihydro-1,3-dioxo-N-[1-(2-phenylethyl)-4-piperidinyl]-","exact_mass":391.19,"inchikey":"ZOZUIKBHFLUDMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.198,"smiles":"O=C(CN1C(=O)c2ccccc2C1=O)NC1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016224644","spectrum_index":12442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DY-9760E free base","exact_mass":494.22,"inchikey":"KSWPGVNFLOBEBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.227,"smiles":"COc1c(OC)cc2c(c1)c(CCN1CCN(c3c(C)c(Cl)ccc3)CC1)nn2Cc1cnc[nH]1","spectrum_id":"CCMSLIB00016224645","spectrum_index":12443},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DY-9760E free base","exact_mass":494.22,"inchikey":"KSWPGVNFLOBEBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.209,"smiles":"COc1c(OC)cc2c(c1)c(CCN1CCN(c3c(C)c(Cl)ccc3)CC1)nn2Cc1cnc[nH]1","spectrum_id":"CCMSLIB00016224646","spectrum_index":12444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-44643","exact_mass":431.141,"inchikey":"GKSHSRPPQWZQCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.149,"smiles":"O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1","spectrum_id":"CCMSLIB00016224647","spectrum_index":12445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VSN-16","exact_mass":318.195,"inchikey":"SVYRYFAUQHVGAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.203,"smiles":"CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1","spectrum_id":"CCMSLIB00016224648","spectrum_index":12446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofigatran","exact_mass":484.308,"inchikey":"MNMZVSQUWOILCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.316,"smiles":"CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C","spectrum_id":"CCMSLIB00016224649","spectrum_index":12447},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofigatran","exact_mass":484.308,"inchikey":"MNMZVSQUWOILCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.298,"smiles":"CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C","spectrum_id":"CCMSLIB00016224650","spectrum_index":12448},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL288246","exact_mass":510.25,"inchikey":"CQVJTTOZTTVVBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.239,"smiles":"CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224651","spectrum_index":12449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL288246","exact_mass":510.25,"inchikey":"CQVJTTOZTTVVBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.257,"smiles":"CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016224652","spectrum_index":12450},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL332082","exact_mass":413.218,"inchikey":"YVKYTIURMVOWPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.208,"smiles":"CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016224653","spectrum_index":12451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL332082","exact_mass":413.218,"inchikey":"YVKYTIURMVOWPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.226,"smiles":"CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016224654","spectrum_index":12452},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162729","exact_mass":451.182,"inchikey":"MFMLQDBXOSNSDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.171,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016224655","spectrum_index":12453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162729","exact_mass":451.182,"inchikey":"MFMLQDBXOSNSDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.19,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F","spectrum_id":"CCMSLIB00016224657","spectrum_index":12454},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162747","exact_mass":416.184,"inchikey":"OFFRUDHWYCXIJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.148,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016224658","spectrum_index":12455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162747","exact_mass":416.184,"inchikey":"OFFRUDHWYCXIJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.192,"smiles":"COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016224660","spectrum_index":12456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162955","exact_mass":483.183,"inchikey":"UYQWOBJMKIHGFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.191,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1","spectrum_id":"CCMSLIB00016224661","spectrum_index":12457},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162955","exact_mass":483.182,"inchikey":"UYQWOBJMKIHGFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.172,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1","spectrum_id":"CCMSLIB00016224662","spectrum_index":12458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL11512417","exact_mass":362.152,"inchikey":"LXXHFCPXKHFGLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.16,"smiles":"CCCc1c(C2CC2c2ccccc2C)oc2c(cc(C(=O)O)cc2)c1=O","spectrum_id":"CCMSLIB00016224663","spectrum_index":12459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Embeconazole","exact_mass":542.16,"inchikey":"XSRKBFUVSRRJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.167,"smiles":"CC(SC1COC(C=CC=Cc2c(F)cc(C#N)cc2)OC1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016224664","spectrum_index":12460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fonadelpar","exact_mass":504.134,"inchikey":"WWKYLBGQYALEDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.142,"smiles":"Cc1cc2c(cc1OCC(=O)O)onc2CCc1c(C(C)C)nc(-c2ccc(C(F)(F)F)cc2)s1","spectrum_id":"CCMSLIB00016224665","spectrum_index":12461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ondansetron","exact_mass":293.153,"inchikey":"FELGMEQIXOGIFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C","spectrum_id":"CCMSLIB00016224666","spectrum_index":12462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TH-9402 free base","exact_mass":499.937,"inchikey":"QDBPSMVYZMGGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.945,"smiles":"COC(=O)c1ccccc1-c1c2ccc(=N)c(Br)c-2oc2c1ccc(N)c2Br","spectrum_id":"CCMSLIB00016224667","spectrum_index":12463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5596","exact_mass":540.089,"inchikey":"IDUFEEHNNASCMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.097,"smiles":"Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1","spectrum_id":"CCMSLIB00016224668","spectrum_index":12464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenglutarimide","exact_mass":288.184,"inchikey":"BFMBKRQFMIILCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.192,"smiles":"CCN(CC)CCC1(c2ccccc2)CCC(=O)NC1=O","spectrum_id":"CCMSLIB00016224669","spectrum_index":12465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pafenolol","exact_mass":337.236,"inchikey":"PKWZWSXSCKVUJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.244,"smiles":"CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1","spectrum_id":"CCMSLIB00016224670","spectrum_index":12466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cutamesine","exact_mass":368.247,"inchikey":"UVSWWUWQVAQPJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.255,"smiles":"COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016224671","spectrum_index":12467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-372662","exact_mass":586.28,"inchikey":"SKWSXDUHUVMPBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.288,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1","spectrum_id":"CCMSLIB00016224672","spectrum_index":12468},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-372662","exact_mass":586.28,"inchikey":"SKWSXDUHUVMPBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.27,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1","spectrum_id":"CCMSLIB00016224673","spectrum_index":12469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"imidapril","exact_mass":405.19,"inchikey":"KLZWOWYOHUKJIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.198,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O","spectrum_id":"CCMSLIB00016224674","spectrum_index":12470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL37251","exact_mass":474.147,"inchikey":"APFKCRTWNKCURW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.155,"smiles":"Cc1nn(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1","spectrum_id":"CCMSLIB00016224676","spectrum_index":12471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eslicarbazepine acetate","exact_mass":296.116,"inchikey":"QIALRBLEEWJACW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.124,"smiles":"CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21","spectrum_id":"CCMSLIB00016224677","spectrum_index":12472},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eslicarbazepine acetate","exact_mass":296.116,"inchikey":"QIALRBLEEWJACW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.106,"smiles":"CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21","spectrum_id":"CCMSLIB00016224678","spectrum_index":12473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"betamethasone","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.207,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016224679","spectrum_index":12474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glisoxepide","exact_mass":449.174,"inchikey":"ZKUDBRCEOBOWLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.182,"smiles":"Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1","spectrum_id":"CCMSLIB00016224680","spectrum_index":12475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC331","exact_mass":427.19,"inchikey":"KLSWEPWXTWWTDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.198,"smiles":"O=C(CCc1ccccc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224682","spectrum_index":12476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-95962","exact_mass":342.158,"inchikey":"TXYZHYRYRRNVHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.165,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1COC","spectrum_id":"CCMSLIB00016224684","spectrum_index":12477},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"445295-04-5","exact_mass":454.118,"inchikey":"CNIGFESSDPOCKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.108,"smiles":"CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016224685","spectrum_index":12478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"445295-04-5","exact_mass":454.118,"inchikey":"CNIGFESSDPOCKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.126,"smiles":"CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016224686","spectrum_index":12479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apyramide","exact_mass":490.13,"inchikey":"KWUFTKVMXUYTBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.138,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)Oc1ccc(NC(C)=O)cc1","spectrum_id":"CCMSLIB00016224687","spectrum_index":12480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ondansetron","exact_mass":293.153,"inchikey":"FELGMEQIXOGIFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C","spectrum_id":"CCMSLIB00016224688","spectrum_index":12481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"imidapril","exact_mass":405.19,"inchikey":"KLZWOWYOHUKJIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.198,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O","spectrum_id":"CCMSLIB00016224689","spectrum_index":12482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-95962","exact_mass":342.158,"inchikey":"TXYZHYRYRRNVHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.166,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1COC","spectrum_id":"CCMSLIB00016224690","spectrum_index":12483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5596","exact_mass":540.088,"inchikey":"IDUFEEHNNASCMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.096,"smiles":"Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1","spectrum_id":"CCMSLIB00016224691","spectrum_index":12484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenglutarimide","exact_mass":288.184,"inchikey":"BFMBKRQFMIILCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.192,"smiles":"CCN(CC)CCC1(c2ccccc2)CCC(=O)NC1=O","spectrum_id":"CCMSLIB00016224692","spectrum_index":12485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pafenolol","exact_mass":337.237,"inchikey":"PKWZWSXSCKVUJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.245,"smiles":"CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1","spectrum_id":"CCMSLIB00016224693","spectrum_index":12486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cutamesine","exact_mass":368.247,"inchikey":"UVSWWUWQVAQPJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.255,"smiles":"COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016224694","spectrum_index":12487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-372662","exact_mass":586.279,"inchikey":"SKWSXDUHUVMPBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.287,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1","spectrum_id":"CCMSLIB00016224695","spectrum_index":12488},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-372662","exact_mass":586.279,"inchikey":"SKWSXDUHUVMPBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.269,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1","spectrum_id":"CCMSLIB00016224696","spectrum_index":12489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL37251","exact_mass":474.147,"inchikey":"APFKCRTWNKCURW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.155,"smiles":"Cc1nn(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1","spectrum_id":"CCMSLIB00016224698","spectrum_index":12490},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eslicarbazepine acetate","exact_mass":296.116,"inchikey":"QIALRBLEEWJACW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.08,"smiles":"CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21","spectrum_id":"CCMSLIB00016224699","spectrum_index":12491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TH-9402 free base","exact_mass":499.937,"inchikey":"QDBPSMVYZMGGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.945,"smiles":"COC(=O)c1ccccc1-c1c2ccc(=N)c(Br)c-2oc2c1ccc(N)c2Br","spectrum_id":"CCMSLIB00016224700","spectrum_index":12492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"betamethasone","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.208,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016224701","spectrum_index":12493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC331","exact_mass":427.191,"inchikey":"KLSWEPWXTWWTDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.198,"smiles":"O=C(CCc1ccccc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224702","spectrum_index":12494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"445295-04-5","exact_mass":454.118,"inchikey":"CNIGFESSDPOCKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.126,"smiles":"CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016224704","spectrum_index":12495},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"445295-04-5","exact_mass":454.117,"inchikey":"CNIGFESSDPOCKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.107,"smiles":"CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016224705","spectrum_index":12496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apyramide","exact_mass":490.13,"inchikey":"KWUFTKVMXUYTBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.138,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)Oc1ccc(NC(C)=O)cc1","spectrum_id":"CCMSLIB00016224706","spectrum_index":12497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ondansetron","exact_mass":293.153,"inchikey":"FELGMEQIXOGIFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C","spectrum_id":"CCMSLIB00016224707","spectrum_index":12498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZK-95962","exact_mass":342.159,"inchikey":"TXYZHYRYRRNVHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.166,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1COC","spectrum_id":"CCMSLIB00016224708","spectrum_index":12499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5596","exact_mass":540.089,"inchikey":"IDUFEEHNNASCMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.097,"smiles":"Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1","spectrum_id":"CCMSLIB00016224709","spectrum_index":12500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenglutarimide","exact_mass":288.184,"inchikey":"BFMBKRQFMIILCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.192,"smiles":"CCN(CC)CCC1(c2ccccc2)CCC(=O)NC1=O","spectrum_id":"CCMSLIB00016224710","spectrum_index":12501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pafenolol","exact_mass":337.237,"inchikey":"PKWZWSXSCKVUJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.245,"smiles":"CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1","spectrum_id":"CCMSLIB00016224712","spectrum_index":12502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cutamesine","exact_mass":368.247,"inchikey":"UVSWWUWQVAQPJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.255,"smiles":"COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016224713","spectrum_index":12503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-372662","exact_mass":586.28,"inchikey":"SKWSXDUHUVMPBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.288,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1","spectrum_id":"CCMSLIB00016224714","spectrum_index":12504},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-372662","exact_mass":586.28,"inchikey":"SKWSXDUHUVMPBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.27,"smiles":"COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1","spectrum_id":"CCMSLIB00016224715","spectrum_index":12505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"imidapril","exact_mass":405.191,"inchikey":"KLZWOWYOHUKJIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.198,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O","spectrum_id":"CCMSLIB00016224716","spectrum_index":12506},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"imidapril","exact_mass":405.191,"inchikey":"KLZWOWYOHUKJIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.18,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O","spectrum_id":"CCMSLIB00016224717","spectrum_index":12507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL37251","exact_mass":474.148,"inchikey":"APFKCRTWNKCURW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.156,"smiles":"Cc1nn(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1","spectrum_id":"CCMSLIB00016224719","spectrum_index":12508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"betamethasone","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.207,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016224720","spectrum_index":12509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC331","exact_mass":427.191,"inchikey":"KLSWEPWXTWWTDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.199,"smiles":"O=C(CCc1ccccc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016224721","spectrum_index":12510},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"445295-04-5","exact_mass":454.117,"inchikey":"CNIGFESSDPOCKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.107,"smiles":"CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016224724","spectrum_index":12511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"445295-04-5","exact_mass":454.118,"inchikey":"CNIGFESSDPOCKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.126,"smiles":"CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016224725","spectrum_index":12512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apyramide","exact_mass":490.129,"inchikey":"KWUFTKVMXUYTBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.137,"smiles":"COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)Oc1ccc(NC(C)=O)cc1","spectrum_id":"CCMSLIB00016224726","spectrum_index":12513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP-728 free base","exact_mass":560.272,"inchikey":"JWRYVLUXFOYZCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.279,"smiles":"CCC1NC(=O)c2cccc(c2)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O","spectrum_id":"CCMSLIB00016224727","spectrum_index":12514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylmorphine","exact_mass":313.168,"inchikey":"OGDVEMNWJVYAJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.176,"smiles":"CCOc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016224728","spectrum_index":12515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161495","exact_mass":317.163,"inchikey":"WHAUNCTVVNUUIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.171,"smiles":"COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1","spectrum_id":"CCMSLIB00016224729","spectrum_index":12516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BROMADOLINE","exact_mass":324.084,"inchikey":"UFDJFJYMMIZKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.092,"smiles":"CN(C)C1CCCCC1NC(=O)c1ccc(Br)cc1","spectrum_id":"CCMSLIB00016224730","spectrum_index":12517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betoxycaine","exact_mass":352.237,"inchikey":"CXYOBRKOFHQONJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.245,"smiles":"CCCCOc1c(N)cc(C(=O)OCCOCCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016224731","spectrum_index":12518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL424080","exact_mass":388.19,"inchikey":"ACAXGYADTLFREX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.198,"smiles":"COc1c2ccc3nc4cccc(C(=O)NC(C)CN(C)C)c4nc3c2ccc1","spectrum_id":"CCMSLIB00016224732","spectrum_index":12519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crobenetine","exact_mass":379.251,"inchikey":"VCCBCXVFGHTDQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.259,"smiles":"CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1","spectrum_id":"CCMSLIB00016224733","spectrum_index":12520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"175140-00-8","exact_mass":326.236,"inchikey":"VIZBSVDBNLAVAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.244,"smiles":"CCC(CC)Nc1c(C)c(Oc2c(C)cc(C)cc2C)nc(C)c1","spectrum_id":"CCMSLIB00016224734","spectrum_index":12521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NVP-DPP728","exact_mass":298.155,"inchikey":"VFFZWMWTUSXDCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.162,"smiles":"N#Cc1cnc(NCCNCC(=O)N2CCCC2C#N)cc1","spectrum_id":"CCMSLIB00016224735","spectrum_index":12522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcotidine","exact_mass":319.226,"inchikey":"SVCQBXMFONNZHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.234,"smiles":"CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016224736","spectrum_index":12523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefazolin","exact_mass":454.03,"inchikey":"MLYYVTUWGNIJIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.038,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1","spectrum_id":"CCMSLIB00016224738","spectrum_index":12524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefpiramide","exact_mass":612.122,"inchikey":"PWAUCHMQEXVFJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.13,"smiles":"Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)c[nH]1","spectrum_id":"CCMSLIB00016224739","spectrum_index":12525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.086,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016224740","spectrum_index":12526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Frakefamide","exact_mass":563.255,"inchikey":"GTPHQORJKFJIRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.263,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O","spectrum_id":"CCMSLIB00016224742","spectrum_index":12527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FITM","exact_mass":371.122,"inchikey":"WIVGIKIKQHUFOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.13,"smiles":"CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1","spectrum_id":"CCMSLIB00016224744","spectrum_index":12528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Menitrazepam","exact_mass":299.127,"inchikey":"CMFUDRPCXZQTOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.135,"smiles":"CN1C(=O)CN=C(C2=CCCCC2)c2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016224745","spectrum_index":12529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Utibapril","exact_mass":449.199,"inchikey":"FTYVYAGWBXTWTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.207,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O","spectrum_id":"CCMSLIB00016224746","spectrum_index":12530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ganoderic acid A","exact_mass":516.308,"inchikey":"DYOKDAQBNHPJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.316,"smiles":"CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O","spectrum_id":"CCMSLIB00016224747","spectrum_index":12531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CIPROQUAZONE","exact_mass":306.137,"inchikey":"VAFNJIFAZJWWNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.145,"smiles":"COc1cc2c(cc1)n(CC1CC1)c(=O)nc2-c1ccccc1","spectrum_id":"CCMSLIB00016224748","spectrum_index":12532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile","exact_mass":325.143,"inchikey":"AYPIJAMXGVYYRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.15,"smiles":"CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016224749","spectrum_index":12533},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomelukast","exact_mass":318.169,"inchikey":"MWYHLEQJTQJHSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.159,"smiles":"CCCc1c(OCCCCc2n[nH]nn2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016224750","spectrum_index":12534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomelukast","exact_mass":318.169,"inchikey":"MWYHLEQJTQJHSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.177,"smiles":"CCCc1c(OCCCCc2n[nH]nn2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016224751","spectrum_index":12535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1598755","exact_mass":456.095,"inchikey":"OXUVQJSYCSENDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.103,"smiles":"Cc1c(Cc2c(S(=O)(=O)c3ccc(F)cc3)nccc2)c2c(ccc(F)c2)n1CC(=O)O","spectrum_id":"CCMSLIB00016224752","spectrum_index":12536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129184-48-1","exact_mass":418.211,"inchikey":"HAGHKJDWBDSFKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.219,"smiles":"CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00016224753","spectrum_index":12537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP-728 free base","exact_mass":560.271,"inchikey":"JWRYVLUXFOYZCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.279,"smiles":"CCC1NC(=O)c2cccc(c2)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O","spectrum_id":"CCMSLIB00016224754","spectrum_index":12538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylmorphine","exact_mass":313.169,"inchikey":"OGDVEMNWJVYAJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.176,"smiles":"CCOc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016224755","spectrum_index":12539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcotidine","exact_mass":319.227,"inchikey":"SVCQBXMFONNZHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.234,"smiles":"CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016224756","spectrum_index":12540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161495","exact_mass":317.163,"inchikey":"WHAUNCTVVNUUIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.171,"smiles":"COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1","spectrum_id":"CCMSLIB00016224757","spectrum_index":12541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefpiramide","exact_mass":612.12,"inchikey":"PWAUCHMQEXVFJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.128,"smiles":"Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)c[nH]1","spectrum_id":"CCMSLIB00016224758","spectrum_index":12542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BROMADOLINE","exact_mass":324.084,"inchikey":"UFDJFJYMMIZKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.092,"smiles":"CN(C)C1CCCCC1NC(=O)c1ccc(Br)cc1","spectrum_id":"CCMSLIB00016224759","spectrum_index":12543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betoxycaine","exact_mass":352.237,"inchikey":"CXYOBRKOFHQONJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.245,"smiles":"CCCCOc1c(N)cc(C(=O)OCCOCCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016224760","spectrum_index":12544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FITM","exact_mass":371.122,"inchikey":"WIVGIKIKQHUFOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.13,"smiles":"CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1","spectrum_id":"CCMSLIB00016224761","spectrum_index":12545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Menitrazepam","exact_mass":299.128,"inchikey":"CMFUDRPCXZQTOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.135,"smiles":"CN1C(=O)CN=C(C2=CCCCC2)c2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016224762","spectrum_index":12546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crobenetine","exact_mass":379.252,"inchikey":"VCCBCXVFGHTDQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.26,"smiles":"CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1","spectrum_id":"CCMSLIB00016224763","spectrum_index":12547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile","exact_mass":325.143,"inchikey":"AYPIJAMXGVYYRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.151,"smiles":"CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016224764","spectrum_index":12548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"175140-00-8","exact_mass":326.236,"inchikey":"VIZBSVDBNLAVAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.244,"smiles":"CCC(CC)Nc1c(C)c(Oc2c(C)cc(C)cc2C)nc(C)c1","spectrum_id":"CCMSLIB00016224765","spectrum_index":12549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NVP-DPP728","exact_mass":298.155,"inchikey":"VFFZWMWTUSXDCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.163,"smiles":"N#Cc1cnc(NCCNCC(=O)N2CCCC2C#N)cc1","spectrum_id":"CCMSLIB00016224766","spectrum_index":12550},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefazolin","exact_mass":454.03,"inchikey":"MLYYVTUWGNIJIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.019,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1","spectrum_id":"CCMSLIB00016224767","spectrum_index":12551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefazolin","exact_mass":454.03,"inchikey":"MLYYVTUWGNIJIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.037,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1","spectrum_id":"CCMSLIB00016224768","spectrum_index":12552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.095,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016224769","spectrum_index":12553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Frakefamide","exact_mass":563.254,"inchikey":"GTPHQORJKFJIRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.262,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O","spectrum_id":"CCMSLIB00016224770","spectrum_index":12554},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Frakefamide","exact_mass":563.254,"inchikey":"GTPHQORJKFJIRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.244,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O","spectrum_id":"CCMSLIB00016224771","spectrum_index":12555},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Utibapril","exact_mass":449.199,"inchikey":"FTYVYAGWBXTWTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.189,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O","spectrum_id":"CCMSLIB00016224772","spectrum_index":12556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Utibapril","exact_mass":449.199,"inchikey":"FTYVYAGWBXTWTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.207,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O","spectrum_id":"CCMSLIB00016224773","spectrum_index":12557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ganoderic acid A","exact_mass":516.309,"inchikey":"DYOKDAQBNHPJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.317,"smiles":"CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O","spectrum_id":"CCMSLIB00016224774","spectrum_index":12558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CIPROQUAZONE","exact_mass":306.138,"inchikey":"VAFNJIFAZJWWNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.146,"smiles":"COc1cc2c(cc1)n(CC1CC1)c(=O)nc2-c1ccccc1","spectrum_id":"CCMSLIB00016224776","spectrum_index":12559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomelukast","exact_mass":318.169,"inchikey":"MWYHLEQJTQJHSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.177,"smiles":"CCCc1c(OCCCCc2n[nH]nn2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016224777","spectrum_index":12560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1598755","exact_mass":456.096,"inchikey":"OXUVQJSYCSENDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.104,"smiles":"Cc1c(Cc2c(S(=O)(=O)c3ccc(F)cc3)nccc2)c2c(ccc(F)c2)n1CC(=O)O","spectrum_id":"CCMSLIB00016224779","spectrum_index":12561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129184-48-1","exact_mass":418.211,"inchikey":"HAGHKJDWBDSFKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.219,"smiles":"CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00016224780","spectrum_index":12562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DMP-728 free base","exact_mass":560.271,"inchikey":"JWRYVLUXFOYZCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.279,"smiles":"CCC1NC(=O)c2cccc(c2)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O","spectrum_id":"CCMSLIB00016224781","spectrum_index":12563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dalcotidine","exact_mass":319.226,"inchikey":"SVCQBXMFONNZHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.234,"smiles":"CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1","spectrum_id":"CCMSLIB00016224782","spectrum_index":12564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161495","exact_mass":317.163,"inchikey":"WHAUNCTVVNUUIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.171,"smiles":"COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1","spectrum_id":"CCMSLIB00016224783","spectrum_index":12565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefpiramide","exact_mass":612.121,"inchikey":"PWAUCHMQEXVFJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.129,"smiles":"Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)c[nH]1","spectrum_id":"CCMSLIB00016224784","spectrum_index":12566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BROMADOLINE","exact_mass":324.084,"inchikey":"UFDJFJYMMIZKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.092,"smiles":"CN(C)C1CCCCC1NC(=O)c1ccc(Br)cc1","spectrum_id":"CCMSLIB00016224785","spectrum_index":12567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betoxycaine","exact_mass":352.237,"inchikey":"CXYOBRKOFHQONJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.245,"smiles":"CCCCOc1c(N)cc(C(=O)OCCOCCN(CC)CC)cc1","spectrum_id":"CCMSLIB00016224786","spectrum_index":12568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Menitrazepam","exact_mass":299.127,"inchikey":"CMFUDRPCXZQTOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.135,"smiles":"CN1C(=O)CN=C(C2=CCCCC2)c2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016224787","spectrum_index":12569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"crobenetine","exact_mass":379.252,"inchikey":"VCCBCXVFGHTDQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.26,"smiles":"CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1","spectrum_id":"CCMSLIB00016224788","spectrum_index":12570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile","exact_mass":325.143,"inchikey":"AYPIJAMXGVYYRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.15,"smiles":"CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016224789","spectrum_index":12571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"175140-00-8","exact_mass":326.236,"inchikey":"VIZBSVDBNLAVAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.244,"smiles":"CCC(CC)Nc1c(C)c(Oc2c(C)cc(C)cc2C)nc(C)c1","spectrum_id":"CCMSLIB00016224790","spectrum_index":12572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NVP-DPP728","exact_mass":298.155,"inchikey":"VFFZWMWTUSXDCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.162,"smiles":"N#Cc1cnc(NCCNCC(=O)N2CCCC2C#N)cc1","spectrum_id":"CCMSLIB00016224791","spectrum_index":12573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylmorphine","exact_mass":313.168,"inchikey":"OGDVEMNWJVYAJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.176,"smiles":"CCOc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016224792","spectrum_index":12574},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethylmorphine","exact_mass":313.168,"inchikey":"OGDVEMNWJVYAJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.158,"smiles":"CCOc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016224793","spectrum_index":12575},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefazolin","exact_mass":454.029,"inchikey":"MLYYVTUWGNIJIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.019,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1","spectrum_id":"CCMSLIB00016224794","spectrum_index":12576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefazolin","exact_mass":454.029,"inchikey":"MLYYVTUWGNIJIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.037,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1","spectrum_id":"CCMSLIB00016224795","spectrum_index":12577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016224796","spectrum_index":12578},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Frakefamide","exact_mass":563.254,"inchikey":"GTPHQORJKFJIRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.244,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O","spectrum_id":"CCMSLIB00016224797","spectrum_index":12579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Frakefamide","exact_mass":563.254,"inchikey":"GTPHQORJKFJIRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.262,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O","spectrum_id":"CCMSLIB00016224798","spectrum_index":12580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FITM","exact_mass":371.122,"inchikey":"WIVGIKIKQHUFOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.13,"smiles":"CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1","spectrum_id":"CCMSLIB00016224800","spectrum_index":12581},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Utibapril","exact_mass":449.199,"inchikey":"FTYVYAGWBXTWTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.188,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O","spectrum_id":"CCMSLIB00016224801","spectrum_index":12582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Utibapril","exact_mass":449.199,"inchikey":"FTYVYAGWBXTWTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.207,"smiles":"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O","spectrum_id":"CCMSLIB00016224802","spectrum_index":12583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ganoderic acid A","exact_mass":516.308,"inchikey":"DYOKDAQBNHPJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.316,"smiles":"CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O","spectrum_id":"CCMSLIB00016224803","spectrum_index":12584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CIPROQUAZONE","exact_mass":306.137,"inchikey":"VAFNJIFAZJWWNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.145,"smiles":"COc1cc2c(cc1)n(CC1CC1)c(=O)nc2-c1ccccc1","spectrum_id":"CCMSLIB00016224805","spectrum_index":12585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomelukast","exact_mass":318.169,"inchikey":"MWYHLEQJTQJHSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.177,"smiles":"CCCc1c(OCCCCc2n[nH]nn2)ccc(C(C)=O)c1O","spectrum_id":"CCMSLIB00016224806","spectrum_index":12586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1598755","exact_mass":456.096,"inchikey":"OXUVQJSYCSENDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.103,"smiles":"Cc1c(Cc2c(S(=O)(=O)c3ccc(F)cc3)nccc2)c2c(ccc(F)c2)n1CC(=O)O","spectrum_id":"CCMSLIB00016224808","spectrum_index":12587},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1598755","exact_mass":456.096,"inchikey":"OXUVQJSYCSENDV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.085,"smiles":"Cc1c(Cc2c(S(=O)(=O)c3ccc(F)cc3)nccc2)c2c(ccc(F)c2)n1CC(=O)O","spectrum_id":"CCMSLIB00016224809","spectrum_index":12588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129184-48-1","exact_mass":418.211,"inchikey":"HAGHKJDWBDSFKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.219,"smiles":"CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00016224810","spectrum_index":12589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12852913","exact_mass":507.215,"inchikey":"JYBQRBNJBJKERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.223,"smiles":"Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1","spectrum_id":"CCMSLIB00016224811","spectrum_index":12590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etazolate","exact_mass":289.154,"inchikey":"OPQRBXUBWHDHPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.162,"smiles":"CCOC(=O)c1cnc2c(c1NN=C(C)C)cnn2CC","spectrum_id":"CCMSLIB00016224812","spectrum_index":12591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METABROMSALAN","exact_mass":368.9,"inchikey":"YALKQBRWLMDVSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.908,"smiles":"O=C(Nc1ccccc1)c1c(O)c(Br)cc(Br)c1","spectrum_id":"CCMSLIB00016224813","spectrum_index":12592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"84545-30-2","exact_mass":306.142,"inchikey":"ALCSGJCIESECFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.15,"smiles":"NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1","spectrum_id":"CCMSLIB00016224814","spectrum_index":12593},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ximelagatran","exact_mass":473.264,"inchikey":"ZXIBCJHYVWYIKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.254,"smiles":"CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1","spectrum_id":"CCMSLIB00016224815","spectrum_index":12594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ximelagatran","exact_mass":473.264,"inchikey":"ZXIBCJHYVWYIKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.272,"smiles":"CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1","spectrum_id":"CCMSLIB00016224816","spectrum_index":12595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bometolol","exact_mass":472.221,"inchikey":"IXJJPGSXJXQFGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.229,"smiles":"COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1","spectrum_id":"CCMSLIB00016224817","spectrum_index":12596},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bometolol","exact_mass":472.221,"inchikey":"IXJJPGSXJXQFGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.211,"smiles":"COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1","spectrum_id":"CCMSLIB00016224818","spectrum_index":12597},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2646264","exact_mass":374.199,"inchikey":"KYANYGKXMNYFBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.189,"smiles":"COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1","spectrum_id":"CCMSLIB00016224819","spectrum_index":12598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2646264","exact_mass":374.199,"inchikey":"KYANYGKXMNYFBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.207,"smiles":"COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1","spectrum_id":"CCMSLIB00016224820","spectrum_index":12599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nylidrin","exact_mass":299.189,"inchikey":"PTGXAUBQBSGPKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.197,"smiles":"CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016224821","spectrum_index":12600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"51352-88-6","exact_mass":283.158,"inchikey":"IGJQEMHBYKNIQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.166,"smiles":"COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016224822","spectrum_index":12601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"155990-20-8","exact_mass":413.178,"inchikey":"GWLFIMOOGVXSMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.186,"smiles":"CCN(CC)CCNc1c2c(=O)c3c(ccc(OC)c3)sc2c(CNC=O)cc1","spectrum_id":"CCMSLIB00016224823","spectrum_index":12602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NICOFURANOSE","exact_mass":600.149,"inchikey":"FUWFSXZKBMCSKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.157,"smiles":"O=C(OCC1OC(O)(COC(=O)c2cnccc2)C(OC(=O)c2cnccc2)C1OC(=O)c1cnccc1)c1cnccc1","spectrum_id":"CCMSLIB00016224824","spectrum_index":12603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one","exact_mass":419.219,"inchikey":"VINZTAFOBOTISG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.227,"smiles":"O=C1CCCc2c1ccn2CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016224825","spectrum_index":12604},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one","exact_mass":419.218,"inchikey":"VINZTAFOBOTISG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.208,"smiles":"O=C1CCCc2c1ccn2CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016224826","spectrum_index":12605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enecadin","exact_mass":357.222,"inchikey":"SZSHJTJCJOWMHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.23,"smiles":"Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1","spectrum_id":"CCMSLIB00016224827","spectrum_index":12606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prochlorperazine","exact_mass":373.138,"inchikey":"WIKYUJGCLQQFNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.146,"smiles":"CN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016224828","spectrum_index":12607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162934","exact_mass":410.2,"inchikey":"ILSVMGDTKWBCGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.207,"smiles":"N#CC(CCN1CCC(C(=O)O)(c2ccccc2)C1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224829","spectrum_index":12608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162770","exact_mass":402.169,"inchikey":"OBHHNKJDEDCREK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.177,"smiles":"CN(c1ccc(C=CCC(NC(=O)c2ccccc2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016224830","spectrum_index":12609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162756","exact_mass":449.162,"inchikey":"IZZGUTZVMPKCDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.17,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl","spectrum_id":"CCMSLIB00016224831","spectrum_index":12610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piretanide","exact_mass":362.094,"inchikey":"UJEWTUDSLQGTOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.102,"smiles":"NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1","spectrum_id":"CCMSLIB00016224832","spectrum_index":12611},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAURODEOXYCHOLIC ACID","exact_mass":499.297,"inchikey":"AWDRATDZQPNJFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.286,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016224833","spectrum_index":12612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAURODEOXYCHOLIC ACID","exact_mass":499.297,"inchikey":"AWDRATDZQPNJFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.304,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016224834","spectrum_index":12613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"econazole","exact_mass":380.024,"inchikey":"LEZWWPYKPKIXLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.032,"smiles":"Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016224835","spectrum_index":12614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1173103-84-8","exact_mass":333.061,"inchikey":"KSAUCBGUWGWPDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.069,"smiles":"CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1","spectrum_id":"CCMSLIB00016224836","spectrum_index":12615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12852913","exact_mass":507.216,"inchikey":"JYBQRBNJBJKERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.223,"smiles":"Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1","spectrum_id":"CCMSLIB00016224837","spectrum_index":12616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162756","exact_mass":449.162,"inchikey":"IZZGUTZVMPKCDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.17,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl","spectrum_id":"CCMSLIB00016224838","spectrum_index":12617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etazolate","exact_mass":289.155,"inchikey":"OPQRBXUBWHDHPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.163,"smiles":"CCOC(=O)c1cnc2c(c1NN=C(C)C)cnn2CC","spectrum_id":"CCMSLIB00016224839","spectrum_index":12618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METABROMSALAN","exact_mass":368.9,"inchikey":"YALKQBRWLMDVSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.908,"smiles":"O=C(Nc1ccccc1)c1c(O)c(Br)cc(Br)c1","spectrum_id":"CCMSLIB00016224840","spectrum_index":12619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"84545-30-2","exact_mass":306.142,"inchikey":"ALCSGJCIESECFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.15,"smiles":"NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1","spectrum_id":"CCMSLIB00016224841","spectrum_index":12620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ximelagatran","exact_mass":473.264,"inchikey":"ZXIBCJHYVWYIKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.272,"smiles":"CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1","spectrum_id":"CCMSLIB00016224842","spectrum_index":12621},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ximelagatran","exact_mass":473.264,"inchikey":"ZXIBCJHYVWYIKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.254,"smiles":"CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1","spectrum_id":"CCMSLIB00016224843","spectrum_index":12622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bometolol","exact_mass":472.222,"inchikey":"IXJJPGSXJXQFGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.23,"smiles":"COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1","spectrum_id":"CCMSLIB00016224844","spectrum_index":12623},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2646264","exact_mass":374.2,"inchikey":"KYANYGKXMNYFBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.19,"smiles":"COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1","spectrum_id":"CCMSLIB00016224845","spectrum_index":12624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2646264","exact_mass":374.2,"inchikey":"KYANYGKXMNYFBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.208,"smiles":"COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1","spectrum_id":"CCMSLIB00016224846","spectrum_index":12625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nylidrin","exact_mass":299.189,"inchikey":"PTGXAUBQBSGPKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.196,"smiles":"CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016224847","spectrum_index":12626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"51352-88-6","exact_mass":283.158,"inchikey":"IGJQEMHBYKNIQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.165,"smiles":"COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016224849","spectrum_index":12627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"155990-20-8","exact_mass":413.178,"inchikey":"GWLFIMOOGVXSMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.186,"smiles":"CCN(CC)CCNc1c2c(=O)c3c(ccc(OC)c3)sc2c(CNC=O)cc1","spectrum_id":"CCMSLIB00016224850","spectrum_index":12628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NICOFURANOSE","exact_mass":600.15,"inchikey":"FUWFSXZKBMCSKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.158,"smiles":"O=C(OCC1OC(O)(COC(=O)c2cnccc2)C(OC(=O)c2cnccc2)C1OC(=O)c1cnccc1)c1cnccc1","spectrum_id":"CCMSLIB00016224851","spectrum_index":12629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one","exact_mass":419.219,"inchikey":"VINZTAFOBOTISG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.227,"smiles":"O=C1CCCc2c1ccn2CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016224852","spectrum_index":12630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enecadin","exact_mass":357.222,"inchikey":"SZSHJTJCJOWMHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.23,"smiles":"Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1","spectrum_id":"CCMSLIB00016224853","spectrum_index":12631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prochlorperazine","exact_mass":373.138,"inchikey":"WIKYUJGCLQQFNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.146,"smiles":"CN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016224854","spectrum_index":12632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162770","exact_mass":402.17,"inchikey":"OBHHNKJDEDCREK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.178,"smiles":"CN(c1ccc(C=CCC(NC(=O)c2ccccc2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016224855","spectrum_index":12633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162934","exact_mass":410.2,"inchikey":"ILSVMGDTKWBCGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.208,"smiles":"N#CC(CCN1CCC(C(=O)O)(c2ccccc2)C1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224857","spectrum_index":12634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piretanide","exact_mass":362.094,"inchikey":"UJEWTUDSLQGTOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.102,"smiles":"NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1","spectrum_id":"CCMSLIB00016224858","spectrum_index":12635},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAURODEOXYCHOLIC ACID","exact_mass":499.296,"inchikey":"AWDRATDZQPNJFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.286,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016224859","spectrum_index":12636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAURODEOXYCHOLIC ACID","exact_mass":499.297,"inchikey":"AWDRATDZQPNJFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.305,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016224860","spectrum_index":12637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"econazole","exact_mass":380.025,"inchikey":"LEZWWPYKPKIXLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.033,"smiles":"Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016224861","spectrum_index":12638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1173103-84-8","exact_mass":333.061,"inchikey":"KSAUCBGUWGWPDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.069,"smiles":"CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1","spectrum_id":"CCMSLIB00016224862","spectrum_index":12639},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"127063-08-5","exact_mass":466.247,"inchikey":"KGAREWFAONZBOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.237,"smiles":"CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(CC(=O)O)cc1)c1ccc(C)cc1","spectrum_id":"CCMSLIB00016224863","spectrum_index":12640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Niraparib","exact_mass":320.159,"inchikey":"PCHKPVIQAHNQLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.167,"smiles":"NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12","spectrum_id":"CCMSLIB00016224864","spectrum_index":12641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12852913","exact_mass":507.215,"inchikey":"JYBQRBNJBJKERM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.223,"smiles":"Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1","spectrum_id":"CCMSLIB00016224865","spectrum_index":12642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prochlorperazine","exact_mass":373.138,"inchikey":"WIKYUJGCLQQFNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.146,"smiles":"CN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016224866","spectrum_index":12643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"etazolate","exact_mass":289.154,"inchikey":"OPQRBXUBWHDHPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.162,"smiles":"CCOC(=O)c1cnc2c(c1NN=C(C)C)cnn2CC","spectrum_id":"CCMSLIB00016224867","spectrum_index":12644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METABROMSALAN","exact_mass":368.901,"inchikey":"YALKQBRWLMDVSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.909,"smiles":"O=C(Nc1ccccc1)c1c(O)c(Br)cc(Br)c1","spectrum_id":"CCMSLIB00016224868","spectrum_index":12645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"84545-30-2","exact_mass":306.141,"inchikey":"ALCSGJCIESECFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.149,"smiles":"NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1","spectrum_id":"CCMSLIB00016224869","spectrum_index":12646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ximelagatran","exact_mass":473.264,"inchikey":"ZXIBCJHYVWYIKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.271,"smiles":"CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1","spectrum_id":"CCMSLIB00016224870","spectrum_index":12647},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ximelagatran","exact_mass":473.264,"inchikey":"ZXIBCJHYVWYIKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.253,"smiles":"CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1","spectrum_id":"CCMSLIB00016224871","spectrum_index":12648},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bometolol","exact_mass":472.221,"inchikey":"IXJJPGSXJXQFGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.211,"smiles":"COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1","spectrum_id":"CCMSLIB00016224873","spectrum_index":12649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bometolol","exact_mass":472.221,"inchikey":"IXJJPGSXJXQFGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.229,"smiles":"COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1","spectrum_id":"CCMSLIB00016224874","spectrum_index":12650},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2646264","exact_mass":374.199,"inchikey":"KYANYGKXMNYFBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.163,"smiles":"COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1","spectrum_id":"CCMSLIB00016224875","spectrum_index":12651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2646264","exact_mass":374.199,"inchikey":"KYANYGKXMNYFBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.207,"smiles":"COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1","spectrum_id":"CCMSLIB00016224876","spectrum_index":12652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nylidrin","exact_mass":299.189,"inchikey":"PTGXAUBQBSGPKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.197,"smiles":"CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016224878","spectrum_index":12653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"51352-88-6","exact_mass":283.158,"inchikey":"IGJQEMHBYKNIQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.165,"smiles":"COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016224880","spectrum_index":12654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"155990-20-8","exact_mass":413.178,"inchikey":"GWLFIMOOGVXSMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.186,"smiles":"CCN(CC)CCNc1c2c(=O)c3c(ccc(OC)c3)sc2c(CNC=O)cc1","spectrum_id":"CCMSLIB00016224881","spectrum_index":12655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NICOFURANOSE","exact_mass":600.15,"inchikey":"FUWFSXZKBMCSKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.157,"smiles":"O=C(OCC1OC(O)(COC(=O)c2cnccc2)C(OC(=O)c2cnccc2)C1OC(=O)c1cnccc1)c1cnccc1","spectrum_id":"CCMSLIB00016224882","spectrum_index":12656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one","exact_mass":419.219,"inchikey":"VINZTAFOBOTISG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.227,"smiles":"O=C1CCCc2c1ccn2CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016224883","spectrum_index":12657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enecadin","exact_mass":357.222,"inchikey":"SZSHJTJCJOWMHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.23,"smiles":"Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1","spectrum_id":"CCMSLIB00016224884","spectrum_index":12658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162770","exact_mass":402.17,"inchikey":"OBHHNKJDEDCREK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.178,"smiles":"CN(c1ccc(C=CCC(NC(=O)c2ccccc2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016224885","spectrum_index":12659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162756","exact_mass":449.162,"inchikey":"IZZGUTZVMPKCDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.17,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl","spectrum_id":"CCMSLIB00016224886","spectrum_index":12660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162934","exact_mass":410.2,"inchikey":"ILSVMGDTKWBCGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.208,"smiles":"N#CC(CCN1CCC(C(=O)O)(c2ccccc2)C1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224888","spectrum_index":12661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"piretanide","exact_mass":362.094,"inchikey":"UJEWTUDSLQGTOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.102,"smiles":"NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1","spectrum_id":"CCMSLIB00016224889","spectrum_index":12662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAURODEOXYCHOLIC ACID","exact_mass":499.296,"inchikey":"AWDRATDZQPNJFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.304,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016224890","spectrum_index":12663},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAURODEOXYCHOLIC ACID","exact_mass":499.296,"inchikey":"AWDRATDZQPNJFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.286,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016224891","spectrum_index":12664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"econazole","exact_mass":380.025,"inchikey":"LEZWWPYKPKIXLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.033,"smiles":"Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016224892","spectrum_index":12665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1173103-84-8","exact_mass":333.061,"inchikey":"KSAUCBGUWGWPDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.069,"smiles":"CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1","spectrum_id":"CCMSLIB00016224893","spectrum_index":12666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL121452","exact_mass":583.263,"inchikey":"HFTNQVUNFHPBGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.271,"smiles":"Nc1ccc(CC(NS(=O)(=O)c2c(NC(CO)Cc3ccccc3)ccnc2)C(=O)N2CCC(CCF)CC2)cc1","spectrum_id":"CCMSLIB00016224894","spectrum_index":12667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"87626-56-0","exact_mass":379.179,"inchikey":"ZMLZQKCBYPEYMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.186,"smiles":"CCN(CC)CCOC(=O)Cc1c2oc(-c3ccccc3)cc(=O)c2ccc1","spectrum_id":"CCMSLIB00016224895","spectrum_index":12668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"R-96544 hydrochloride","exact_mass":355.215,"inchikey":"AFZLABYDOCWQBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.223,"smiles":"COc1cccc(CCc2ccccc2OCCC2CC(O)CN2C)c1","spectrum_id":"CCMSLIB00016224896","spectrum_index":12669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorpromazine","exact_mass":318.096,"inchikey":"ZPEIMTDSQAKGNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.104,"smiles":"CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016224897","spectrum_index":12670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"128831-46-9","exact_mass":437.111,"inchikey":"FFKNNBNIAHVVCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.119,"smiles":"Cc1cc2ncc(NC(=O)Nc3c(F)cc(F)cc3)c(-c3ccccc3Cl)c2cc1C","spectrum_id":"CCMSLIB00016224898","spectrum_index":12671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naminterol","exact_mass":330.195,"inchikey":"NHMIZLSLXVYTTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.203,"smiles":"COc1ccc(CC(C)NCC(O)c2cc(N)cc(CO)c2)cc1","spectrum_id":"CCMSLIB00016224899","spectrum_index":12672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138154-39-9","exact_mass":350.175,"inchikey":"CUNDRHORZHFPLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.183,"smiles":"CCN(CC)CCNc1c2c(=O)c3c(ccc(O)c3)n3cnc(c23)cc1","spectrum_id":"CCMSLIB00016224900","spectrum_index":12673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipravacaine","exact_mass":286.205,"inchikey":"DNUYDQISHIJMLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.213,"smiles":"Cc1c(NC(=O)C2CCCCN2CC2CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016224901","spectrum_index":12674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[4-(2-aminopurin-9-yl)-2-(propan-2-yloxycarbonyloxymethyl)butyl] Acetate","exact_mass":365.171,"inchikey":"FVFLETYYZLKYSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.179,"smiles":"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(=O)OC(C)C","spectrum_id":"CCMSLIB00016224903","spectrum_index":12675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketanserin","exact_mass":395.164,"inchikey":"FPCCSQOGAWCVBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.172,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016224904","spectrum_index":12676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lidanserin","exact_mass":454.227,"inchikey":"JDYWZVJXSMADHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.235,"smiles":"COc1c(OCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)cc(C2CNC(=O)C2)cc1","spectrum_id":"CCMSLIB00016224906","spectrum_index":12677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-0118","exact_mass":479.221,"inchikey":"CHDSRMIDIQABTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.229,"smiles":"COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016224907","spectrum_index":12678},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-0118","exact_mass":479.221,"inchikey":"CHDSRMIDIQABTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.211,"smiles":"COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016224908","spectrum_index":12679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5781135","exact_mass":407.076,"inchikey":"KAYJLGAMRRYDOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.084,"smiles":"O=C(NCc1ccccn1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016224910","spectrum_index":12680},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BC-7013","exact_mass":500.259,"inchikey":"KELRBTWVTDHIHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.256,"smiles":"C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016224911","spectrum_index":12681},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BC-7013","exact_mass":500.259,"inchikey":"KELRBTWVTDHIHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.294,"smiles":"C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016224912","spectrum_index":12682},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BC-7013","exact_mass":500.259,"inchikey":"KELRBTWVTDHIHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.249,"smiles":"C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016224913","spectrum_index":12683},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BEZITRAMIDE","exact_mass":492.253,"inchikey":"FLKWNFFCSSJANB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.243,"smiles":"CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016224914","spectrum_index":12684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BEZITRAMIDE","exact_mass":492.253,"inchikey":"FLKWNFFCSSJANB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.261,"smiles":"CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016224915","spectrum_index":12685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138154-39-9","exact_mass":350.174,"inchikey":"CUNDRHORZHFPLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.182,"smiles":"CCN(CC)CCNc1c2c(=O)c3c(ccc(O)c3)n3cnc(c23)cc1","spectrum_id":"CCMSLIB00016224916","spectrum_index":12686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipravacaine","exact_mass":286.205,"inchikey":"DNUYDQISHIJMLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.213,"smiles":"Cc1c(NC(=O)C2CCCCN2CC2CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016224917","spectrum_index":12687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL121452","exact_mass":583.262,"inchikey":"HFTNQVUNFHPBGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.27,"smiles":"Nc1ccc(CC(NS(=O)(=O)c2c(NC(CO)Cc3ccccc3)ccnc2)C(=O)N2CCC(CCF)CC2)cc1","spectrum_id":"CCMSLIB00016224918","spectrum_index":12688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"87626-56-0","exact_mass":379.179,"inchikey":"ZMLZQKCBYPEYMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.187,"smiles":"CCN(CC)CCOC(=O)Cc1c2oc(-c3ccccc3)cc(=O)c2ccc1","spectrum_id":"CCMSLIB00016224919","spectrum_index":12689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"R-96544 hydrochloride","exact_mass":355.215,"inchikey":"AFZLABYDOCWQBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.223,"smiles":"COc1cccc(CCc2ccccc2OCCC2CC(O)CN2C)c1","spectrum_id":"CCMSLIB00016224920","spectrum_index":12690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorpromazine","exact_mass":318.096,"inchikey":"ZPEIMTDSQAKGNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.104,"smiles":"CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016224921","spectrum_index":12691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"128831-46-9","exact_mass":437.111,"inchikey":"FFKNNBNIAHVVCU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.118,"smiles":"Cc1cc2ncc(NC(=O)Nc3c(F)cc(F)cc3)c(-c3ccccc3Cl)c2cc1C","spectrum_id":"CCMSLIB00016224922","spectrum_index":12692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naminterol","exact_mass":330.194,"inchikey":"NHMIZLSLXVYTTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.202,"smiles":"COc1ccc(CC(C)NCC(O)c2cc(N)cc(CO)c2)cc1","spectrum_id":"CCMSLIB00016224923","spectrum_index":12693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[4-(2-aminopurin-9-yl)-2-(propan-2-yloxycarbonyloxymethyl)butyl] Acetate","exact_mass":365.171,"inchikey":"FVFLETYYZLKYSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.178,"smiles":"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(=O)OC(C)C","spectrum_id":"CCMSLIB00016224924","spectrum_index":12694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketanserin","exact_mass":395.165,"inchikey":"FPCCSQOGAWCVBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.173,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1","spectrum_id":"CCMSLIB00016224926","spectrum_index":12695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lidanserin","exact_mass":454.227,"inchikey":"JDYWZVJXSMADHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.235,"smiles":"COc1c(OCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)cc(C2CNC(=O)C2)cc1","spectrum_id":"CCMSLIB00016224927","spectrum_index":12696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE-0118","exact_mass":479.221,"inchikey":"CHDSRMIDIQABTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.229,"smiles":"COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016224929","spectrum_index":12697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5781135","exact_mass":407.076,"inchikey":"KAYJLGAMRRYDOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.084,"smiles":"O=C(NCc1ccccn1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016224931","spectrum_index":12698},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BC-7013","exact_mass":500.26,"inchikey":"KELRBTWVTDHIHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.25,"smiles":"C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016224932","spectrum_index":12699},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BC-7013","exact_mass":500.26,"inchikey":"KELRBTWVTDHIHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.257,"smiles":"C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016224933","spectrum_index":12700},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BC-7013","exact_mass":500.26,"inchikey":"KELRBTWVTDHIHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.247,"smiles":"C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016224934","spectrum_index":12701},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BEZITRAMIDE","exact_mass":492.252,"inchikey":"FLKWNFFCSSJANB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.242,"smiles":"CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016224935","spectrum_index":12702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BEZITRAMIDE","exact_mass":492.252,"inchikey":"FLKWNFFCSSJANB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.26,"smiles":"CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21","spectrum_id":"CCMSLIB00016224936","spectrum_index":12703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138154-39-9","exact_mass":350.17,"inchikey":"CUNDRHORZHFPLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.177,"smiles":"CCN(CC)CCNc1c2c(=O)c3c(ccc(O)c3)n3cnc(c23)cc1","spectrum_id":"CCMSLIB00016224937","spectrum_index":12704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clociguanil","exact_mass":315.065,"inchikey":"XDTNOYLBDDCJSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.073,"smiles":"CC1(C)N=C(N)N=C(N)N1OCc1cc(Cl)c(Cl)cc1","spectrum_id":"CCMSLIB00016224938","spectrum_index":12705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benproperine","exact_mass":309.21,"inchikey":"JTUQXGZRVLWBCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.217,"smiles":"CC(COc1ccccc1Cc1ccccc1)N1CCCCC1","spectrum_id":"CCMSLIB00016224939","spectrum_index":12706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine","exact_mass":355.252,"inchikey":"YBLIQJGXRLZBCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.26,"smiles":"CCCN(CCC)CCc1cc(OCCc2ccccc2)c(OC)cc1","spectrum_id":"CCMSLIB00016224940","spectrum_index":12707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOXILUBANT","exact_mass":455.279,"inchikey":"VAYJLOGCWOXMAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.287,"smiles":"COc1c(OCCCCCOc2ccc(C(=N)N)cc2)ccc(C(=O)N(C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016224941","spectrum_index":12708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SMP-797 anhydrous free base","exact_mass":585.331,"inchikey":"HNRUUMLUBDTZHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.339,"smiles":"CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cc(OCCCO)ccc2)c2c1nccc2","spectrum_id":"CCMSLIB00016224942","spectrum_index":12709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-743921","exact_mass":516.218,"inchikey":"PGXYIBJJCLWJST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.226,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1","spectrum_id":"CCMSLIB00016224943","spectrum_index":12710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PXL770","exact_mass":423.07,"inchikey":"KPNBBJGVCJQHBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.078,"smiles":"O=c1[nH]c2c(c(O)c1-c1ccccc1)c(-c1c(O)c3c(cc1)CCCC3)c(Cl)s2","spectrum_id":"CCMSLIB00016224944","spectrum_index":12711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"verilopam","exact_mass":326.2,"inchikey":"BTCHMHMCMKZOQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"COc1c(OC)cc2CCN(CCc3ccc(N)cc3)CCc2c1","spectrum_id":"CCMSLIB00016224945","spectrum_index":12712},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciladopa","exact_mass":370.189,"inchikey":"SGEKLKJQLHJVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.186,"smiles":"COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1","spectrum_id":"CCMSLIB00016224946","spectrum_index":12713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciladopa","exact_mass":370.189,"inchikey":"SGEKLKJQLHJVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.197,"smiles":"COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1","spectrum_id":"CCMSLIB00016224947","spectrum_index":12714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161688","exact_mass":568.301,"inchikey":"PZLSCWHTNBCNKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.309,"smiles":"CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224949","spectrum_index":12715},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161688","exact_mass":568.301,"inchikey":"PZLSCWHTNBCNKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.291,"smiles":"CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224950","spectrum_index":12716},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"356559-20-1","exact_mass":343.18,"inchikey":"DKPQHFZUICCZHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.17,"smiles":"Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1","spectrum_id":"CCMSLIB00016224951","spectrum_index":12717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"356559-20-1","exact_mass":343.18,"inchikey":"DKPQHFZUICCZHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.188,"smiles":"Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1","spectrum_id":"CCMSLIB00016224952","spectrum_index":12718},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Landiolol","exact_mass":509.274,"inchikey":"WMDSZGFJQKSLLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.264,"smiles":"CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1","spectrum_id":"CCMSLIB00016224953","spectrum_index":12719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Landiolol","exact_mass":509.274,"inchikey":"WMDSZGFJQKSLLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.282,"smiles":"CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1","spectrum_id":"CCMSLIB00016224954","spectrum_index":12720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1241914-87-3","exact_mass":349.134,"inchikey":"DCRWIATZWHLIPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.142,"smiles":"Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1","spectrum_id":"CCMSLIB00016224955","spectrum_index":12721},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LBM-415","exact_mass":396.181,"inchikey":"AYCMYBACERJYNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.144,"smiles":"CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O","spectrum_id":"CCMSLIB00016224956","spectrum_index":12722},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LBM-415","exact_mass":396.181,"inchikey":"AYCMYBACERJYNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.17,"smiles":"CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O","spectrum_id":"CCMSLIB00016224957","spectrum_index":12723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LBM-415","exact_mass":396.181,"inchikey":"AYCMYBACERJYNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.188,"smiles":"CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O","spectrum_id":"CCMSLIB00016224958","spectrum_index":12724},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LBM-415","exact_mass":396.181,"inchikey":"AYCMYBACERJYNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.178,"smiles":"CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O","spectrum_id":"CCMSLIB00016224959","spectrum_index":12725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Torbafylline","exact_mass":338.195,"inchikey":"QSXXLDDWVCEBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.203,"smiles":"CCOCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C","spectrum_id":"CCMSLIB00016224960","spectrum_index":12726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propiomazine","exact_mass":340.161,"inchikey":"UVOIBTBFPOZKGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.169,"smiles":"CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C","spectrum_id":"CCMSLIB00016224961","spectrum_index":12727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"52156-73-7","exact_mass":322.084,"inchikey":"AYXKVDRDWWQQTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.092,"smiles":"CC1(C)Oc2c(cc3c(=O)cc(C(=O)O)oc3c2)-c2ccccc21","spectrum_id":"CCMSLIB00016224962","spectrum_index":12728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-1018","exact_mass":396.159,"inchikey":"KYFWUBJMTHVBIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.167,"smiles":"Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2","spectrum_id":"CCMSLIB00016224963","spectrum_index":12729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flezelastine","exact_mass":455.238,"inchikey":"HQFSNUYUXXPVKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.246,"smiles":"O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016224964","spectrum_index":12730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bromfenac","exact_mass":333.0,"inchikey":"ZBPLOVFIXSTCRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.008,"smiles":"Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1","spectrum_id":"CCMSLIB00016224965","spectrum_index":12731},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bromfenac","exact_mass":333.0,"inchikey":"ZBPLOVFIXSTCRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.997,"smiles":"Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1","spectrum_id":"CCMSLIB00016224966","spectrum_index":12732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bumadizone","exact_mass":326.163,"inchikey":"FLWFHHFTIRLFPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.171,"smiles":"CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224967","spectrum_index":12733},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bumadizone","exact_mass":326.163,"inchikey":"FLWFHHFTIRLFPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.153,"smiles":"CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224968","spectrum_index":12734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL964016","exact_mass":432.176,"inchikey":"YFNMNJHCEMBBAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.184,"smiles":"Cc1cn2c(=O)c(C(=O)Nc3c(C(F)(F)F)cc(N4CCC(C)(C)C4)cc3)c[nH]c2c1","spectrum_id":"CCMSLIB00016224969","spectrum_index":12735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"356559-20-1","exact_mass":343.18,"inchikey":"DKPQHFZUICCZHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.188,"smiles":"Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1","spectrum_id":"CCMSLIB00016224970","spectrum_index":12736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clociguanil","exact_mass":315.066,"inchikey":"XDTNOYLBDDCJSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.073,"smiles":"CC1(C)N=C(N)N=C(N)N1OCc1cc(Cl)c(Cl)cc1","spectrum_id":"CCMSLIB00016224971","spectrum_index":12737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propiomazine","exact_mass":340.161,"inchikey":"UVOIBTBFPOZKGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.169,"smiles":"CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C","spectrum_id":"CCMSLIB00016224972","spectrum_index":12738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"52156-73-7","exact_mass":322.084,"inchikey":"AYXKVDRDWWQQTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.092,"smiles":"CC1(C)Oc2c(cc3c(=O)cc(C(=O)O)oc3c2)-c2ccccc21","spectrum_id":"CCMSLIB00016224973","spectrum_index":12739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benproperine","exact_mass":309.21,"inchikey":"JTUQXGZRVLWBCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.218,"smiles":"CC(COc1ccccc1Cc1ccccc1)N1CCCCC1","spectrum_id":"CCMSLIB00016224974","spectrum_index":12740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine","exact_mass":355.252,"inchikey":"YBLIQJGXRLZBCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.26,"smiles":"CCCN(CCC)CCc1cc(OCCc2ccccc2)c(OC)cc1","spectrum_id":"CCMSLIB00016224975","spectrum_index":12741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOXILUBANT","exact_mass":455.279,"inchikey":"VAYJLOGCWOXMAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.287,"smiles":"COc1c(OCCCCCOc2ccc(C(=N)N)cc2)ccc(C(=O)N(C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016224976","spectrum_index":12742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SMP-797 anhydrous free base","exact_mass":585.331,"inchikey":"HNRUUMLUBDTZHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.339,"smiles":"CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cc(OCCCO)ccc2)c2c1nccc2","spectrum_id":"CCMSLIB00016224977","spectrum_index":12743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-743921","exact_mass":516.219,"inchikey":"PGXYIBJJCLWJST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.227,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1","spectrum_id":"CCMSLIB00016224978","spectrum_index":12744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PXL770","exact_mass":423.071,"inchikey":"KPNBBJGVCJQHBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.078,"smiles":"O=c1[nH]c2c(c(O)c1-c1ccccc1)c(-c1c(O)c3c(cc1)CCCC3)c(Cl)s2","spectrum_id":"CCMSLIB00016224979","spectrum_index":12745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"verilopam","exact_mass":326.2,"inchikey":"BTCHMHMCMKZOQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"COc1c(OC)cc2CCN(CCc3ccc(N)cc3)CCc2c1","spectrum_id":"CCMSLIB00016224980","spectrum_index":12746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciladopa","exact_mass":370.189,"inchikey":"SGEKLKJQLHJVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.197,"smiles":"COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1","spectrum_id":"CCMSLIB00016224981","spectrum_index":12747},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161688","exact_mass":568.301,"inchikey":"PZLSCWHTNBCNKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.291,"smiles":"CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224982","spectrum_index":12748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161688","exact_mass":568.301,"inchikey":"PZLSCWHTNBCNKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.309,"smiles":"CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016224983","spectrum_index":12749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Landiolol","exact_mass":509.275,"inchikey":"WMDSZGFJQKSLLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.282,"smiles":"CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1","spectrum_id":"CCMSLIB00016224984","spectrum_index":12750},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Landiolol","exact_mass":509.275,"inchikey":"WMDSZGFJQKSLLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.264,"smiles":"CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1","spectrum_id":"CCMSLIB00016224985","spectrum_index":12751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1241914-87-3","exact_mass":349.134,"inchikey":"DCRWIATZWHLIPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.142,"smiles":"Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1","spectrum_id":"CCMSLIB00016224986","spectrum_index":12752},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LBM-415","exact_mass":396.181,"inchikey":"AYCMYBACERJYNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.171,"smiles":"CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O","spectrum_id":"CCMSLIB00016224987","spectrum_index":12753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LBM-415","exact_mass":396.181,"inchikey":"AYCMYBACERJYNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.189,"smiles":"CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O","spectrum_id":"CCMSLIB00016224988","spectrum_index":12754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-1018","exact_mass":396.16,"inchikey":"KYFWUBJMTHVBIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.167,"smiles":"Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2","spectrum_id":"CCMSLIB00016224989","spectrum_index":12755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flezelastine","exact_mass":455.238,"inchikey":"HQFSNUYUXXPVKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.246,"smiles":"O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016224990","spectrum_index":12756},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bromfenac","exact_mass":333.0,"inchikey":"ZBPLOVFIXSTCRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.997,"smiles":"Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1","spectrum_id":"CCMSLIB00016224991","spectrum_index":12757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bromfenac","exact_mass":333.0,"inchikey":"ZBPLOVFIXSTCRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.008,"smiles":"Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1","spectrum_id":"CCMSLIB00016224992","spectrum_index":12758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bumadizone","exact_mass":326.163,"inchikey":"FLWFHHFTIRLFPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.171,"smiles":"CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224993","spectrum_index":12759},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bumadizone","exact_mass":326.163,"inchikey":"FLWFHHFTIRLFPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.153,"smiles":"CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016224994","spectrum_index":12760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"verilopam","exact_mass":326.2,"inchikey":"BTCHMHMCMKZOQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.208,"smiles":"COc1c(OC)cc2CCN(CCc3ccc(N)cc3)CCc2c1","spectrum_id":"CCMSLIB00016224995","spectrum_index":12761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1241914-87-3","exact_mass":349.134,"inchikey":"DCRWIATZWHLIPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.142,"smiles":"Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1","spectrum_id":"CCMSLIB00016224996","spectrum_index":12762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clociguanil","exact_mass":315.066,"inchikey":"XDTNOYLBDDCJSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.073,"smiles":"CC1(C)N=C(N)N=C(N)N1OCc1cc(Cl)c(Cl)cc1","spectrum_id":"CCMSLIB00016224997","spectrum_index":12763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propiomazine","exact_mass":340.161,"inchikey":"UVOIBTBFPOZKGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.169,"smiles":"CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C","spectrum_id":"CCMSLIB00016224998","spectrum_index":12764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"52156-73-7","exact_mass":322.084,"inchikey":"AYXKVDRDWWQQTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.092,"smiles":"CC1(C)Oc2c(cc3c(=O)cc(C(=O)O)oc3c2)-c2ccccc21","spectrum_id":"CCMSLIB00016224999","spectrum_index":12765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benproperine","exact_mass":309.21,"inchikey":"JTUQXGZRVLWBCR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.217,"smiles":"CC(COc1ccccc1Cc1ccccc1)N1CCCCC1","spectrum_id":"CCMSLIB00016225000","spectrum_index":12766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine","exact_mass":355.252,"inchikey":"YBLIQJGXRLZBCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.26,"smiles":"CCCN(CCC)CCc1cc(OCCc2ccccc2)c(OC)cc1","spectrum_id":"CCMSLIB00016225001","spectrum_index":12767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SMP-797 anhydrous free base","exact_mass":585.332,"inchikey":"HNRUUMLUBDTZHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.339,"smiles":"CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cc(OCCCO)ccc2)c2c1nccc2","spectrum_id":"CCMSLIB00016225002","spectrum_index":12768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SB-743921","exact_mass":516.219,"inchikey":"PGXYIBJJCLWJST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.227,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1","spectrum_id":"CCMSLIB00016225003","spectrum_index":12769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PXL770","exact_mass":423.069,"inchikey":"KPNBBJGVCJQHBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.077,"smiles":"O=c1[nH]c2c(c(O)c1-c1ccccc1)c(-c1c(O)c3c(cc1)CCCC3)c(Cl)s2","spectrum_id":"CCMSLIB00016225004","spectrum_index":12770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciladopa","exact_mass":370.189,"inchikey":"SGEKLKJQLHJVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.197,"smiles":"COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1","spectrum_id":"CCMSLIB00016225006","spectrum_index":12771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161688","exact_mass":568.301,"inchikey":"PZLSCWHTNBCNKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.309,"smiles":"CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016225007","spectrum_index":12772},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161688","exact_mass":568.301,"inchikey":"PZLSCWHTNBCNKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.291,"smiles":"CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016225008","spectrum_index":12773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"356559-20-1","exact_mass":343.18,"inchikey":"DKPQHFZUICCZHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.188,"smiles":"Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1","spectrum_id":"CCMSLIB00016225010","spectrum_index":12774},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Landiolol","exact_mass":509.274,"inchikey":"WMDSZGFJQKSLLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.264,"smiles":"CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1","spectrum_id":"CCMSLIB00016225011","spectrum_index":12775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Landiolol","exact_mass":509.274,"inchikey":"WMDSZGFJQKSLLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.282,"smiles":"CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1","spectrum_id":"CCMSLIB00016225012","spectrum_index":12776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LBM-415","exact_mass":396.181,"inchikey":"AYCMYBACERJYNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.189,"smiles":"CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O","spectrum_id":"CCMSLIB00016225013","spectrum_index":12777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-1018","exact_mass":396.159,"inchikey":"KYFWUBJMTHVBIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.167,"smiles":"Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2","spectrum_id":"CCMSLIB00016225015","spectrum_index":12778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MOXILUBANT","exact_mass":455.279,"inchikey":"VAYJLOGCWOXMAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.287,"smiles":"COc1c(OCCCCCOc2ccc(C(=N)N)cc2)ccc(C(=O)N(C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016225016","spectrum_index":12779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flezelastine","exact_mass":455.238,"inchikey":"HQFSNUYUXXPVKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.246,"smiles":"O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016225017","spectrum_index":12780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bromfenac","exact_mass":333.0,"inchikey":"ZBPLOVFIXSTCRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.008,"smiles":"Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1","spectrum_id":"CCMSLIB00016225018","spectrum_index":12781},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bumadizone","exact_mass":326.163,"inchikey":"FLWFHHFTIRLFPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.153,"smiles":"CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225019","spectrum_index":12782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bumadizone","exact_mass":326.163,"inchikey":"FLWFHHFTIRLFPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.171,"smiles":"CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225020","spectrum_index":12783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimebolin","exact_mass":319.205,"inchikey":"JNODQFNWMXFMEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.212,"smiles":"Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1","spectrum_id":"CCMSLIB00016225022","spectrum_index":12784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Caramiphen","exact_mass":289.204,"inchikey":"OFAIGZWCDGNZGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.212,"smiles":"CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1","spectrum_id":"CCMSLIB00016225023","spectrum_index":12785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enclomiphene","exact_mass":405.186,"inchikey":"GKIRPKYJQBWNGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225024","spectrum_index":12786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"719272-75-0","exact_mass":497.184,"inchikey":"FRKIPPLTMSQJLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.192,"smiles":"Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2","spectrum_id":"CCMSLIB00016225025","spectrum_index":12787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CM-4620","exact_mass":421.045,"inchikey":"QQMKTHUGOQDEIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.053,"smiles":"Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1","spectrum_id":"CCMSLIB00016225026","spectrum_index":12788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-Dibromo-L-tyrosine","exact_mass":336.895,"inchikey":"COESHZUDRKCEPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.903,"smiles":"NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O","spectrum_id":"CCMSLIB00016225027","spectrum_index":12789},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiamphenicol","exact_mass":355.005,"inchikey":"OTVAEFIXJLOWRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.995,"smiles":"CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1","spectrum_id":"CCMSLIB00016225028","spectrum_index":12790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.095,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016225029","spectrum_index":12791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.204,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.212,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016225030","spectrum_index":12792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"donepezil","exact_mass":379.215,"inchikey":"ADEBPBSSDYVVLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.223,"smiles":"COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1","spectrum_id":"CCMSLIB00016225032","spectrum_index":12793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pnu-176798","exact_mass":360.07,"inchikey":"FGUCVLMMGZZQBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.078,"smiles":"CC(=O)NCC1CN(c2cc(F)c(-c3ncc(C#N)s3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225033","spectrum_index":12794},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-838","exact_mass":374.137,"inchikey":"FKJPZJACCBMNKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.134,"smiles":"O=C(O)CCCn1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O","spectrum_id":"CCMSLIB00016225034","spectrum_index":12795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-838","exact_mass":374.137,"inchikey":"FKJPZJACCBMNKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.145,"smiles":"O=C(O)CCCn1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O","spectrum_id":"CCMSLIB00016225035","spectrum_index":12796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-Ethylcamptothecin","exact_mass":376.143,"inchikey":"MYQKIWCVEPUPIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.151,"smiles":"CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2ccccc12","spectrum_id":"CCMSLIB00016225036","spectrum_index":12797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"99295-72-4","exact_mass":397.265,"inchikey":"UOFKHCXOCUOSKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.273,"smiles":"CC1(C)C2CCC1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(O)C2","spectrum_id":"CCMSLIB00016225037","spectrum_index":12798},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"99295-72-4","exact_mass":397.265,"inchikey":"UOFKHCXOCUOSKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.255,"smiles":"CC1(C)C2CCC1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(O)C2","spectrum_id":"CCMSLIB00016225038","spectrum_index":12799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-Dibromo-L-tyrosine","exact_mass":336.894,"inchikey":"COESHZUDRKCEPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.902,"smiles":"NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O","spectrum_id":"CCMSLIB00016225039","spectrum_index":12800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimebolin","exact_mass":319.205,"inchikey":"JNODQFNWMXFMEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.213,"smiles":"Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1","spectrum_id":"CCMSLIB00016225040","spectrum_index":12801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Caramiphen","exact_mass":289.205,"inchikey":"OFAIGZWCDGNZGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.212,"smiles":"CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1","spectrum_id":"CCMSLIB00016225041","spectrum_index":12802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-Ethylcamptothecin","exact_mass":376.143,"inchikey":"MYQKIWCVEPUPIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.151,"smiles":"CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2ccccc12","spectrum_id":"CCMSLIB00016225042","spectrum_index":12803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enclomiphene","exact_mass":405.187,"inchikey":"GKIRPKYJQBWNGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225043","spectrum_index":12804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zenarestat","exact_mass":439.958,"inchikey":"SXONDGSPUVNZLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.966,"smiles":"O=C(O)Cn1c(=O)n(Cc2c(F)cc(Br)cc2)c(=O)c2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016225044","spectrum_index":12805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"719272-75-0","exact_mass":497.185,"inchikey":"FRKIPPLTMSQJLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.193,"smiles":"Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2","spectrum_id":"CCMSLIB00016225045","spectrum_index":12806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CM-4620","exact_mass":421.045,"inchikey":"QQMKTHUGOQDEIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.053,"smiles":"Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1","spectrum_id":"CCMSLIB00016225046","spectrum_index":12807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.095,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016225047","spectrum_index":12808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.204,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.212,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016225048","spectrum_index":12809},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.204,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.194,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016225049","spectrum_index":12810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"donepezil","exact_mass":379.215,"inchikey":"ADEBPBSSDYVVLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.223,"smiles":"COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1","spectrum_id":"CCMSLIB00016225050","spectrum_index":12811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pnu-176798","exact_mass":360.07,"inchikey":"FGUCVLMMGZZQBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.077,"smiles":"CC(=O)NCC1CN(c2cc(F)c(-c3ncc(C#N)s3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225051","spectrum_index":12812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-838","exact_mass":374.138,"inchikey":"FKJPZJACCBMNKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.146,"smiles":"O=C(O)CCCn1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O","spectrum_id":"CCMSLIB00016225052","spectrum_index":12813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"99295-72-4","exact_mass":397.265,"inchikey":"UOFKHCXOCUOSKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.273,"smiles":"CC1(C)C2CCC1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(O)C2","spectrum_id":"CCMSLIB00016225053","spectrum_index":12814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,5-Dibromo-L-tyrosine","exact_mass":336.896,"inchikey":"COESHZUDRKCEPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.904,"smiles":"NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O","spectrum_id":"CCMSLIB00016225054","spectrum_index":12815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimebolin","exact_mass":319.205,"inchikey":"JNODQFNWMXFMEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.213,"smiles":"Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1","spectrum_id":"CCMSLIB00016225055","spectrum_index":12816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Caramiphen","exact_mass":289.205,"inchikey":"OFAIGZWCDGNZGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.213,"smiles":"CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1","spectrum_id":"CCMSLIB00016225056","spectrum_index":12817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enclomiphene","exact_mass":405.186,"inchikey":"GKIRPKYJQBWNGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225057","spectrum_index":12818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zenarestat","exact_mass":439.957,"inchikey":"SXONDGSPUVNZLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.965,"smiles":"O=C(O)Cn1c(=O)n(Cc2c(F)cc(Br)cc2)c(=O)c2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016225058","spectrum_index":12819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"719272-75-0","exact_mass":497.184,"inchikey":"FRKIPPLTMSQJLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.192,"smiles":"Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2","spectrum_id":"CCMSLIB00016225059","spectrum_index":12820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CM-4620","exact_mass":421.044,"inchikey":"QQMKTHUGOQDEIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.052,"smiles":"Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1","spectrum_id":"CCMSLIB00016225060","spectrum_index":12821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.095,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016225061","spectrum_index":12822},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.204,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.193,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016225062","spectrum_index":12823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162058","exact_mass":483.204,"inchikey":"LMHPTAZCUSRHNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.211,"smiles":"CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO","spectrum_id":"CCMSLIB00016225063","spectrum_index":12824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"donepezil","exact_mass":379.215,"inchikey":"ADEBPBSSDYVVLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.223,"smiles":"COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1","spectrum_id":"CCMSLIB00016225064","spectrum_index":12825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pnu-176798","exact_mass":360.069,"inchikey":"FGUCVLMMGZZQBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.077,"smiles":"CC(=O)NCC1CN(c2cc(F)c(-c3ncc(C#N)s3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225065","spectrum_index":12826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-838","exact_mass":374.138,"inchikey":"FKJPZJACCBMNKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.146,"smiles":"O=C(O)CCCn1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O","spectrum_id":"CCMSLIB00016225066","spectrum_index":12827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"99295-72-4","exact_mass":397.266,"inchikey":"UOFKHCXOCUOSKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.273,"smiles":"CC1(C)C2CCC1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(O)C2","spectrum_id":"CCMSLIB00016225067","spectrum_index":12828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL148724","exact_mass":407.166,"inchikey":"AGRJUZPPATWGHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.174,"smiles":"COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016225068","spectrum_index":12829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Leucinocaine","exact_mass":292.215,"inchikey":"MLHBDHJHNDJBLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.223,"smiles":"CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C","spectrum_id":"CCMSLIB00016225069","spectrum_index":12830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL369621","exact_mass":381.147,"inchikey":"NPQHDOLBQQVPMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.155,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ccccn1)C2","spectrum_id":"CCMSLIB00016225070","spectrum_index":12831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrazoloacridine","exact_mass":367.164,"inchikey":"HZCWPKGYTCJSEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.172,"smiles":"COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C","spectrum_id":"CCMSLIB00016225071","spectrum_index":12832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.145,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.153,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225072","spectrum_index":12833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AR-9281","exact_mass":319.226,"inchikey":"HUDQLWBKJOMXSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.234,"smiles":"CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1","spectrum_id":"CCMSLIB00016225073","spectrum_index":12834},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"warfarin","exact_mass":308.105,"inchikey":"PJVWKTKQMONHTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.068,"smiles":"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016225074","spectrum_index":12835},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"warfarin","exact_mass":308.105,"inchikey":"PJVWKTKQMONHTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.095,"smiles":"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016225075","spectrum_index":12836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"warfarin","exact_mass":308.105,"inchikey":"PJVWKTKQMONHTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.113,"smiles":"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016225076","spectrum_index":12837},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acetamidoeugenol","exact_mass":277.168,"inchikey":"AXNKGLDCLYLVLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.158,"smiles":"C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016225078","spectrum_index":12838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acetamidoeugenol","exact_mass":277.168,"inchikey":"AXNKGLDCLYLVLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.176,"smiles":"C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016225079","spectrum_index":12839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BUQUINOLATE","exact_mass":361.189,"inchikey":"LVVXOXRUTDAKFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.197,"smiles":"CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O","spectrum_id":"CCMSLIB00016225080","spectrum_index":12840},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Robenacoxib","exact_mass":327.088,"inchikey":"ZEXGDYFACFXQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.086,"smiles":"CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1","spectrum_id":"CCMSLIB00016225081","spectrum_index":12841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Robenacoxib","exact_mass":327.088,"inchikey":"ZEXGDYFACFXQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.096,"smiles":"CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1","spectrum_id":"CCMSLIB00016225082","spectrum_index":12842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Leucinocaine","exact_mass":292.216,"inchikey":"MLHBDHJHNDJBLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.223,"smiles":"CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C","spectrum_id":"CCMSLIB00016225083","spectrum_index":12843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL369621","exact_mass":381.148,"inchikey":"NPQHDOLBQQVPMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.156,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ccccn1)C2","spectrum_id":"CCMSLIB00016225084","spectrum_index":12844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrazoloacridine","exact_mass":367.165,"inchikey":"HZCWPKGYTCJSEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.173,"smiles":"COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C","spectrum_id":"CCMSLIB00016225085","spectrum_index":12845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.145,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.153,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225086","spectrum_index":12846},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.145,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.142,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225087","spectrum_index":12847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL148724","exact_mass":407.165,"inchikey":"AGRJUZPPATWGHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.173,"smiles":"COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016225088","spectrum_index":12848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AR-9281","exact_mass":319.226,"inchikey":"HUDQLWBKJOMXSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.234,"smiles":"CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1","spectrum_id":"CCMSLIB00016225089","spectrum_index":12849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"warfarin","exact_mass":308.105,"inchikey":"PJVWKTKQMONHTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.113,"smiles":"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016225090","spectrum_index":12850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acetamidoeugenol","exact_mass":277.168,"inchikey":"AXNKGLDCLYLVLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.176,"smiles":"C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016225091","spectrum_index":12851},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acetamidoeugenol","exact_mass":277.168,"inchikey":"AXNKGLDCLYLVLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.158,"smiles":"C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016225092","spectrum_index":12852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BUQUINOLATE","exact_mass":361.189,"inchikey":"LVVXOXRUTDAKFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.197,"smiles":"CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O","spectrum_id":"CCMSLIB00016225093","spectrum_index":12853},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Robenacoxib","exact_mass":327.088,"inchikey":"ZEXGDYFACFXQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.086,"smiles":"CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1","spectrum_id":"CCMSLIB00016225094","spectrum_index":12854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Robenacoxib","exact_mass":327.088,"inchikey":"ZEXGDYFACFXQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.096,"smiles":"CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1","spectrum_id":"CCMSLIB00016225095","spectrum_index":12855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL148724","exact_mass":407.165,"inchikey":"AGRJUZPPATWGHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.173,"smiles":"COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1","spectrum_id":"CCMSLIB00016225096","spectrum_index":12856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Leucinocaine","exact_mass":292.216,"inchikey":"MLHBDHJHNDJBLI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.223,"smiles":"CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C","spectrum_id":"CCMSLIB00016225097","spectrum_index":12857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL369621","exact_mass":381.148,"inchikey":"NPQHDOLBQQVPMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.156,"smiles":"O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ccccn1)C2","spectrum_id":"CCMSLIB00016225098","spectrum_index":12858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.145,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.153,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225099","spectrum_index":12859},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.145,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.143,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225100","spectrum_index":12860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrazoloacridine","exact_mass":367.164,"inchikey":"HZCWPKGYTCJSEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.171,"smiles":"COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C","spectrum_id":"CCMSLIB00016225101","spectrum_index":12861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AR-9281","exact_mass":319.226,"inchikey":"HUDQLWBKJOMXSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.234,"smiles":"CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1","spectrum_id":"CCMSLIB00016225102","spectrum_index":12862},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"warfarin","exact_mass":308.105,"inchikey":"PJVWKTKQMONHTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.095,"smiles":"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016225103","spectrum_index":12863},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"warfarin","exact_mass":308.105,"inchikey":"PJVWKTKQMONHTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.069,"smiles":"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016225104","spectrum_index":12864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"warfarin","exact_mass":308.105,"inchikey":"PJVWKTKQMONHTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.113,"smiles":"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016225105","spectrum_index":12865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acetamidoeugenol","exact_mass":277.168,"inchikey":"AXNKGLDCLYLVLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.176,"smiles":"C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016225106","spectrum_index":12866},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acetamidoeugenol","exact_mass":277.168,"inchikey":"AXNKGLDCLYLVLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.158,"smiles":"C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016225107","spectrum_index":12867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BUQUINOLATE","exact_mass":361.189,"inchikey":"LVVXOXRUTDAKFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.196,"smiles":"CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O","spectrum_id":"CCMSLIB00016225108","spectrum_index":12868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Robenacoxib","exact_mass":327.088,"inchikey":"ZEXGDYFACFXQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.095,"smiles":"CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1","spectrum_id":"CCMSLIB00016225110","spectrum_index":12869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diamthazole","exact_mass":293.156,"inchikey":"WGMYEOIMVYADRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.164,"smiles":"CCN(CC)CCOc1cc2c(cc1)nc(N(C)C)s2","spectrum_id":"CCMSLIB00016225111","spectrum_index":12870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"17692-37-4","exact_mass":280.158,"inchikey":"TVPFRFLDGAWGAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.166,"smiles":"CN(C)CCCn1c(=O)c2ccccc2c2ccccc21","spectrum_id":"CCMSLIB00016225112","spectrum_index":12871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dextromethorphan","exact_mass":271.194,"inchikey":"MKXZASYAUGDDCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.202,"smiles":"COc1cc2c(cc1)CC1C3CCCCC23CCN1C","spectrum_id":"CCMSLIB00016225113","spectrum_index":12872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEXERIDINE","exact_mass":303.22,"inchikey":"TVQPXLMQOZWEBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.228,"smiles":"CC(=O)OC1(C(C)CN(C)C)CCCCC1c1ccccc1","spectrum_id":"CCMSLIB00016225114","spectrum_index":12873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trihexyphenidyl","exact_mass":301.241,"inchikey":"HWHLPVGTWGOCJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.249,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016225115","spectrum_index":12874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimenoxadol","exact_mass":327.184,"inchikey":"RHUWRJWFHUKVED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.192,"smiles":"CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225116","spectrum_index":12875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRD7929","exact_mass":522.3,"inchikey":"VKRCTZCBMKVHCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.308,"smiles":"COc1ccc(NC(=O)N2CCCCN3C(CN(C)C)C(c4ccc(C#Cc5ccccc5)cc4)C3C2)cc1","spectrum_id":"CCMSLIB00016225117","spectrum_index":12876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016225118","spectrum_index":12877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163065","exact_mass":458.211,"inchikey":"RTHYNSVGDSFVTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.219,"smiles":"CCN(CC)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1","spectrum_id":"CCMSLIB00016225119","spectrum_index":12878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Upadacitinib","exact_mass":380.158,"inchikey":"WYQFJHHDOKWSHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.165,"smiles":"CCC1CN(C(=O)NCC(F)(F)F)CC1c1cnc2cnc3c(cc[nH]3)n12","spectrum_id":"CCMSLIB00016225120","spectrum_index":12879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mesoridazine","exact_mass":386.149,"inchikey":"SLVMESMUVMCQIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.157,"smiles":"CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21","spectrum_id":"CCMSLIB00016225121","spectrum_index":12880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisolone","exact_mass":360.194,"inchikey":"OIGNJSKKLXVSLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.202,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016225122","spectrum_index":12881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162874","exact_mass":441.171,"inchikey":"IVBXNOPXIWBLSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.179,"smiles":"O=C(C=Cc1ccc(O)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225124","spectrum_index":12882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K201 free base","exact_mass":424.219,"inchikey":"KCWGETCFOVJEPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.227,"smiles":"COc1cc2c(cc1)SCCN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C2","spectrum_id":"CCMSLIB00016225125","spectrum_index":12883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUDROCORTISONE ACETATE","exact_mass":422.211,"inchikey":"SYWHXTATXSMDSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.218,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016225126","spectrum_index":12884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163014","exact_mass":356.065,"inchikey":"KTPNAHBMENMFEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.073,"smiles":"O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCC1","spectrum_id":"CCMSLIB00016225127","spectrum_index":12885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163176","exact_mass":548.304,"inchikey":"XPFHXIRRIDHNOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.312,"smiles":"CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)N1CCC(NS(C)(=O)=O)C1","spectrum_id":"CCMSLIB00016225128","spectrum_index":12886},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163176","exact_mass":548.304,"inchikey":"XPFHXIRRIDHNOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.294,"smiles":"CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)N1CCC(NS(C)(=O)=O)C1","spectrum_id":"CCMSLIB00016225129","spectrum_index":12887},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETOFENAMATE","exact_mass":369.119,"inchikey":"XILVEPYQJIOVNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.109,"smiles":"O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016225130","spectrum_index":12888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETOFENAMATE","exact_mass":369.119,"inchikey":"XILVEPYQJIOVNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.127,"smiles":"O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016225131","spectrum_index":12889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diamthazole","exact_mass":293.156,"inchikey":"WGMYEOIMVYADRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.164,"smiles":"CCN(CC)CCOc1cc2c(cc1)nc(N(C)C)s2","spectrum_id":"CCMSLIB00016225132","spectrum_index":12890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"17692-37-4","exact_mass":280.158,"inchikey":"TVPFRFLDGAWGAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.166,"smiles":"CN(C)CCCn1c(=O)c2ccccc2c2ccccc21","spectrum_id":"CCMSLIB00016225133","spectrum_index":12891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dextromethorphan","exact_mass":271.194,"inchikey":"MKXZASYAUGDDCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.202,"smiles":"COc1cc2c(cc1)CC1C3CCCCC23CCN1C","spectrum_id":"CCMSLIB00016225134","spectrum_index":12892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEXERIDINE","exact_mass":303.22,"inchikey":"TVQPXLMQOZWEBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.228,"smiles":"CC(=O)OC1(C(C)CN(C)C)CCCCC1c1ccccc1","spectrum_id":"CCMSLIB00016225135","spectrum_index":12893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trihexyphenidyl","exact_mass":301.241,"inchikey":"HWHLPVGTWGOCJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.249,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016225136","spectrum_index":12894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimenoxadol","exact_mass":327.183,"inchikey":"RHUWRJWFHUKVED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.191,"smiles":"CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225137","spectrum_index":12895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRD7929","exact_mass":522.299,"inchikey":"VKRCTZCBMKVHCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.307,"smiles":"COc1ccc(NC(=O)N2CCCCN3C(CN(C)C)C(c4ccc(C#Cc5ccccc5)cc4)C3C2)cc1","spectrum_id":"CCMSLIB00016225138","spectrum_index":12896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163065","exact_mass":458.211,"inchikey":"RTHYNSVGDSFVTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.219,"smiles":"CCN(CC)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1","spectrum_id":"CCMSLIB00016225139","spectrum_index":12897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Upadacitinib","exact_mass":380.157,"inchikey":"WYQFJHHDOKWSHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.165,"smiles":"CCC1CN(C(=O)NCC(F)(F)F)CC1c1cnc2cnc3c(cc[nH]3)n12","spectrum_id":"CCMSLIB00016225140","spectrum_index":12898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mesoridazine","exact_mass":386.149,"inchikey":"SLVMESMUVMCQIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.157,"smiles":"CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21","spectrum_id":"CCMSLIB00016225141","spectrum_index":12899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisolone","exact_mass":360.194,"inchikey":"OIGNJSKKLXVSLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.201,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016225142","spectrum_index":12900},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162874","exact_mass":441.17,"inchikey":"IVBXNOPXIWBLSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.16,"smiles":"O=C(C=Cc1ccc(O)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225143","spectrum_index":12901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162874","exact_mass":441.17,"inchikey":"IVBXNOPXIWBLSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.178,"smiles":"O=C(C=Cc1ccc(O)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225144","spectrum_index":12902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K201 free base","exact_mass":424.218,"inchikey":"KCWGETCFOVJEPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.226,"smiles":"COc1cc2c(cc1)SCCN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C2","spectrum_id":"CCMSLIB00016225146","spectrum_index":12903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUDROCORTISONE ACETATE","exact_mass":422.21,"inchikey":"SYWHXTATXSMDSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.218,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016225147","spectrum_index":12904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-641988","exact_mass":471.107,"inchikey":"HYNANJUKEMCYEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.115,"smiles":"CCS(=O)(=O)NC1CC2(C)OC1(C)C1C(=O)N(c3cc(C(F)(F)F)c(C#N)cc3)C(=O)C12","spectrum_id":"CCMSLIB00016225148","spectrum_index":12905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.066,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016225149","spectrum_index":12906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETOFENAMATE","exact_mass":369.119,"inchikey":"XILVEPYQJIOVNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.127,"smiles":"O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016225150","spectrum_index":12907},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETOFENAMATE","exact_mass":369.119,"inchikey":"XILVEPYQJIOVNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.109,"smiles":"O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016225151","spectrum_index":12908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diamthazole","exact_mass":293.156,"inchikey":"WGMYEOIMVYADRJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.164,"smiles":"CCN(CC)CCOc1cc2c(cc1)nc(N(C)C)s2","spectrum_id":"CCMSLIB00016225152","spectrum_index":12909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"17692-37-4","exact_mass":280.158,"inchikey":"TVPFRFLDGAWGAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.166,"smiles":"CN(C)CCCn1c(=O)c2ccccc2c2ccccc21","spectrum_id":"CCMSLIB00016225153","spectrum_index":12910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dextromethorphan","exact_mass":271.194,"inchikey":"MKXZASYAUGDDCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.202,"smiles":"COc1cc2c(cc1)CC1C3CCCCC23CCN1C","spectrum_id":"CCMSLIB00016225154","spectrum_index":12911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEXERIDINE","exact_mass":303.22,"inchikey":"TVQPXLMQOZWEBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.228,"smiles":"CC(=O)OC1(C(C)CN(C)C)CCCCC1c1ccccc1","spectrum_id":"CCMSLIB00016225155","spectrum_index":12912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trihexyphenidyl","exact_mass":301.241,"inchikey":"HWHLPVGTWGOCJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.249,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016225156","spectrum_index":12913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimenoxadol","exact_mass":327.184,"inchikey":"RHUWRJWFHUKVED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.192,"smiles":"CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225157","spectrum_index":12914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRD7929","exact_mass":522.3,"inchikey":"VKRCTZCBMKVHCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.308,"smiles":"COc1ccc(NC(=O)N2CCCCN3C(CN(C)C)C(c4ccc(C#Cc5ccccc5)cc4)C3C2)cc1","spectrum_id":"CCMSLIB00016225158","spectrum_index":12915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016225159","spectrum_index":12916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163065","exact_mass":458.211,"inchikey":"RTHYNSVGDSFVTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.219,"smiles":"CCN(CC)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1","spectrum_id":"CCMSLIB00016225160","spectrum_index":12917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mesoridazine","exact_mass":386.149,"inchikey":"SLVMESMUVMCQIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.157,"smiles":"CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21","spectrum_id":"CCMSLIB00016225161","spectrum_index":12918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"prednisolone","exact_mass":360.194,"inchikey":"OIGNJSKKLXVSLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.202,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016225162","spectrum_index":12919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162874","exact_mass":441.17,"inchikey":"IVBXNOPXIWBLSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.178,"smiles":"O=C(C=Cc1ccc(O)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225164","spectrum_index":12920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K201 free base","exact_mass":424.219,"inchikey":"KCWGETCFOVJEPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.227,"smiles":"COc1cc2c(cc1)SCCN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C2","spectrum_id":"CCMSLIB00016225165","spectrum_index":12921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUDROCORTISONE ACETATE","exact_mass":422.211,"inchikey":"SYWHXTATXSMDSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.219,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016225166","spectrum_index":12922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163014","exact_mass":356.065,"inchikey":"KTPNAHBMENMFEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.073,"smiles":"O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCC1","spectrum_id":"CCMSLIB00016225167","spectrum_index":12923},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163176","exact_mass":548.303,"inchikey":"XPFHXIRRIDHNOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.293,"smiles":"CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)N1CCC(NS(C)(=O)=O)C1","spectrum_id":"CCMSLIB00016225168","spectrum_index":12924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163176","exact_mass":548.303,"inchikey":"XPFHXIRRIDHNOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.311,"smiles":"CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)N1CCC(NS(C)(=O)=O)C1","spectrum_id":"CCMSLIB00016225169","spectrum_index":12925},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETOFENAMATE","exact_mass":369.119,"inchikey":"XILVEPYQJIOVNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.109,"smiles":"O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016225170","spectrum_index":12926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETOFENAMATE","exact_mass":369.119,"inchikey":"XILVEPYQJIOVNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.127,"smiles":"O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016225171","spectrum_index":12927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"109002-91-7","exact_mass":441.226,"inchikey":"LXWNLFQDQZPCPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.234,"smiles":"CC(=O)OCCN(CCOC(C)=O)C(=O)C1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1","spectrum_id":"CCMSLIB00016225172","spectrum_index":12928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"papaverine","exact_mass":339.148,"inchikey":"XQYZDYMELSJDRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.155,"smiles":"COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1","spectrum_id":"CCMSLIB00016225173","spectrum_index":12929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7491667","exact_mass":399.105,"inchikey":"ANAASBWERXWAPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.113,"smiles":"COc1ccc(S(=O)(=O)Nc2cccc3c2Nc2c(cc(F)cc2)CN3)cc1","spectrum_id":"CCMSLIB00016225174","spectrum_index":12930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"econazole","exact_mass":380.025,"inchikey":"LEZWWPYKPKIXLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.032,"smiles":"Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016225175","spectrum_index":12931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NS1652","exact_mass":324.073,"inchikey":"CTNQAPPDQTYTHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.08,"smiles":"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O","spectrum_id":"CCMSLIB00016225176","spectrum_index":12932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopentolate","exact_mass":291.184,"inchikey":"SKYSRIRYMSLOIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.192,"smiles":"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1","spectrum_id":"CCMSLIB00016225177","spectrum_index":12933},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopentolate","exact_mass":291.184,"inchikey":"SKYSRIRYMSLOIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.181,"smiles":"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1","spectrum_id":"CCMSLIB00016225178","spectrum_index":12934},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfadimethoxine","exact_mass":310.074,"inchikey":"ZZORFUFYDOWNEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.064,"smiles":"COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016225179","spectrum_index":12935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfadimethoxine","exact_mass":310.074,"inchikey":"ZZORFUFYDOWNEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.082,"smiles":"COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016225180","spectrum_index":12936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brolaconazole","exact_mass":326.042,"inchikey":"MLHFXOOXBZMGSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.05,"smiles":"Brc1ccc(C(Cn2ccnc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225181","spectrum_index":12937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repotrectinib","exact_mass":355.145,"inchikey":"FIKPXCOQUIZNHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.152,"smiles":"CC1CNC(=O)c2c3nc(ccn3nc2)NC(C)c2c(ccc(F)c2)O1","spectrum_id":"CCMSLIB00016225182","spectrum_index":12938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neticonazole","exact_mass":302.146,"inchikey":"VWOIKFDZQQLJBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.154,"smiles":"CCCCCOc1ccccc1C(=CSC)n1ccnc1","spectrum_id":"CCMSLIB00016225183","spectrum_index":12939},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acetaminosalol","exact_mass":271.085,"inchikey":"TWIIVLKQFJBFPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.074,"smiles":"CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1","spectrum_id":"CCMSLIB00016225184","spectrum_index":12940},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGA55684FK","exact_mass":468.23,"inchikey":"MSCWLMXCFHMGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.227,"smiles":"CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1","spectrum_id":"CCMSLIB00016225185","spectrum_index":12941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGA55684FK","exact_mass":468.23,"inchikey":"MSCWLMXCFHMGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.238,"smiles":"CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1","spectrum_id":"CCMSLIB00016225186","spectrum_index":12942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"109002-91-7","exact_mass":441.226,"inchikey":"LXWNLFQDQZPCPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.234,"smiles":"CC(=O)OCCN(CCOC(C)=O)C(=O)C1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1","spectrum_id":"CCMSLIB00016225187","spectrum_index":12943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"papaverine","exact_mass":339.147,"inchikey":"XQYZDYMELSJDRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.155,"smiles":"COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1","spectrum_id":"CCMSLIB00016225188","spectrum_index":12944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7491667","exact_mass":399.105,"inchikey":"ANAASBWERXWAPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.113,"smiles":"COc1ccc(S(=O)(=O)Nc2cccc3c2Nc2c(cc(F)cc2)CN3)cc1","spectrum_id":"CCMSLIB00016225189","spectrum_index":12945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"econazole","exact_mass":380.025,"inchikey":"LEZWWPYKPKIXLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.033,"smiles":"Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016225190","spectrum_index":12946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NS1652","exact_mass":324.072,"inchikey":"CTNQAPPDQTYTHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.08,"smiles":"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O","spectrum_id":"CCMSLIB00016225191","spectrum_index":12947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopentolate","exact_mass":291.184,"inchikey":"SKYSRIRYMSLOIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.191,"smiles":"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1","spectrum_id":"CCMSLIB00016225192","spectrum_index":12948},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopentolate","exact_mass":291.184,"inchikey":"SKYSRIRYMSLOIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.181,"smiles":"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1","spectrum_id":"CCMSLIB00016225193","spectrum_index":12949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfadimethoxine","exact_mass":310.074,"inchikey":"ZZORFUFYDOWNEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.082,"smiles":"COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016225195","spectrum_index":12950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brolaconazole","exact_mass":326.042,"inchikey":"MLHFXOOXBZMGSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.049,"smiles":"Brc1ccc(C(Cn2ccnc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225196","spectrum_index":12951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repotrectinib","exact_mass":355.145,"inchikey":"FIKPXCOQUIZNHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.153,"smiles":"CC1CNC(=O)c2c3nc(ccn3nc2)NC(C)c2c(ccc(F)c2)O1","spectrum_id":"CCMSLIB00016225197","spectrum_index":12952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neticonazole","exact_mass":302.146,"inchikey":"VWOIKFDZQQLJBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.154,"smiles":"CCCCCOc1ccccc1C(=CSC)n1ccnc1","spectrum_id":"CCMSLIB00016225198","spectrum_index":12953},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acetaminosalol","exact_mass":271.084,"inchikey":"TWIIVLKQFJBFPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.074,"smiles":"CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1","spectrum_id":"CCMSLIB00016225199","spectrum_index":12954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2W88J8M5VR","exact_mass":334.249,"inchikey":"MBRMDGSBOOLIGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.257,"smiles":"CC=C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016225200","spectrum_index":12955},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGA55684FK","exact_mass":468.231,"inchikey":"MSCWLMXCFHMGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.228,"smiles":"CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1","spectrum_id":"CCMSLIB00016225201","spectrum_index":12956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGA55684FK","exact_mass":468.231,"inchikey":"MSCWLMXCFHMGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.238,"smiles":"CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1","spectrum_id":"CCMSLIB00016225202","spectrum_index":12957},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGA55684FK","exact_mass":468.231,"inchikey":"MSCWLMXCFHMGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.265,"smiles":"CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1","spectrum_id":"CCMSLIB00016225203","spectrum_index":12958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"strophanthidin","exact_mass":404.218,"inchikey":"ODJLBQGVINUMMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.226,"smiles":"CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1","spectrum_id":"CCMSLIB00016225204","spectrum_index":12959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"109002-91-7","exact_mass":441.227,"inchikey":"LXWNLFQDQZPCPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.235,"smiles":"CC(=O)OCCN(CCOC(C)=O)C(=O)C1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1","spectrum_id":"CCMSLIB00016225205","spectrum_index":12960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"papaverine","exact_mass":339.148,"inchikey":"XQYZDYMELSJDRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.156,"smiles":"COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1","spectrum_id":"CCMSLIB00016225206","spectrum_index":12961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brolaconazole","exact_mass":326.042,"inchikey":"MLHFXOOXBZMGSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.05,"smiles":"Brc1ccc(C(Cn2ccnc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225207","spectrum_index":12962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7491667","exact_mass":399.105,"inchikey":"ANAASBWERXWAPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.113,"smiles":"COc1ccc(S(=O)(=O)Nc2cccc3c2Nc2c(cc(F)cc2)CN3)cc1","spectrum_id":"CCMSLIB00016225208","spectrum_index":12963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"econazole","exact_mass":380.025,"inchikey":"LEZWWPYKPKIXLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.033,"smiles":"Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00016225209","spectrum_index":12964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NS1652","exact_mass":324.072,"inchikey":"CTNQAPPDQTYTHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.08,"smiles":"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O","spectrum_id":"CCMSLIB00016225210","spectrum_index":12965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cyclopentolate","exact_mass":291.184,"inchikey":"SKYSRIRYMSLOIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.191,"smiles":"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1","spectrum_id":"CCMSLIB00016225212","spectrum_index":12966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfadimethoxine","exact_mass":310.074,"inchikey":"ZZORFUFYDOWNEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.082,"smiles":"COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016225213","spectrum_index":12967},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfadimethoxine","exact_mass":310.074,"inchikey":"ZZORFUFYDOWNEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.064,"smiles":"COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1","spectrum_id":"CCMSLIB00016225214","spectrum_index":12968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repotrectinib","exact_mass":355.145,"inchikey":"FIKPXCOQUIZNHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.153,"smiles":"CC1CNC(=O)c2c3nc(ccn3nc2)NC(C)c2c(ccc(F)c2)O1","spectrum_id":"CCMSLIB00016225215","spectrum_index":12969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neticonazole","exact_mass":302.146,"inchikey":"VWOIKFDZQQLJBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.154,"smiles":"CCCCCOc1ccccc1C(=CSC)n1ccnc1","spectrum_id":"CCMSLIB00016225216","spectrum_index":12970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"strophanthidin","exact_mass":404.218,"inchikey":"ODJLBQGVINUMMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.226,"smiles":"CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1","spectrum_id":"CCMSLIB00016225218","spectrum_index":12971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2W88J8M5VR","exact_mass":334.249,"inchikey":"MBRMDGSBOOLIGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.257,"smiles":"CC=C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016225219","spectrum_index":12972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGA55684FK","exact_mass":468.231,"inchikey":"MSCWLMXCFHMGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.238,"smiles":"CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1","spectrum_id":"CCMSLIB00016225220","spectrum_index":12973},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NGA55684FK","exact_mass":468.231,"inchikey":"MSCWLMXCFHMGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.228,"smiles":"CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1","spectrum_id":"CCMSLIB00016225221","spectrum_index":12974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OLODATEROL","exact_mass":386.185,"inchikey":"COUYJEVMBVSIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.192,"smiles":"COc1ccc(CC(C)(C)NCC(O)c2c3OCC(=O)Nc3cc(O)c2)cc1","spectrum_id":"CCMSLIB00016225222","spectrum_index":12975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162821","exact_mass":368.152,"inchikey":"HLAAXYKFIWDCCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.16,"smiles":"Cc1nc(NCC2CC2)c(C)c(Nc2c(Cl)cc(C)c3nccnc23)n1","spectrum_id":"CCMSLIB00016225223","spectrum_index":12976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benfluorex","exact_mass":351.145,"inchikey":"CJAVTWRYCDNHSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.153,"smiles":"CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016225224","spectrum_index":12977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethisoquin","exact_mass":272.189,"inchikey":"XNMYNYSCEJBRPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.197,"smiles":"CCCCc1cc2ccccc2c(OCCN(C)C)n1","spectrum_id":"CCMSLIB00016225225","spectrum_index":12978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(3-Chlorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid methyl ester","exact_mass":331.034,"inchikey":"IMRYYHVTBCTRRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.042,"smiles":"COC(=O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016225226","spectrum_index":12979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritodrine","exact_mass":287.152,"inchikey":"IOVGROKTTNBUGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016225227","spectrum_index":12980},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.145,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.143,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225228","spectrum_index":12981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.145,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.153,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225229","spectrum_index":12982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Morazone","exact_mass":377.21,"inchikey":"OOGNFQMTGRZRAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.218,"smiles":"Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016225230","spectrum_index":12983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-235208","exact_mass":488.128,"inchikey":"BRTWAQQFMHMIDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.135,"smiles":"Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1","spectrum_id":"CCMSLIB00016225232","spectrum_index":12984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solpecainol","exact_mass":301.168,"inchikey":"DQAFKLGCFBLEOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"CC(COc1ccccc1)NC(CO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016225233","spectrum_index":12985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rabusertib","exact_mass":435.09,"inchikey":"SYYBDNPGDKKJDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.098,"smiles":"Cc1cnc(NC(=O)Nc2c(OCC3CNCCO3)cc(C)c(Br)c2)cn1","spectrum_id":"CCMSLIB00016225234","spectrum_index":12986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159907","exact_mass":508.215,"inchikey":"LVEFUEVTZVDIHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.223,"smiles":"COc1cc(C=CC(=O)N2CCN(CC3CCn4c(nc5ccccc54)S3)CC2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016225235","spectrum_index":12987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ocaperidone","exact_mass":420.196,"inchikey":"ZZQNEJILGNNOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.204,"smiles":"Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1","spectrum_id":"CCMSLIB00016225236","spectrum_index":12988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setipafant","exact_mass":518.129,"inchikey":"DDJKTQDAEYPACV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.137,"smiles":"COc1ccc(NC(=O)N2CCc3c(C2)sc2c3C(c3ccccc3Cl)=NCc3nnc(C)n-23)cc1","spectrum_id":"CCMSLIB00016225237","spectrum_index":12989},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163232","exact_mass":562.262,"inchikey":"NOWMLSRORJISHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.252,"smiles":"O=C(OCC1OC(OC2OC(COC(=O)C3CCCCC3)C(O)C(O)C2O)C(O)C(O)C1O)C1CCCCC1","spectrum_id":"CCMSLIB00016225238","spectrum_index":12990},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.107,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225239","spectrum_index":12991},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.114,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225240","spectrum_index":12992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.125,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225241","spectrum_index":12993},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.151,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225242","spectrum_index":12994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"102271-49-8","exact_mass":302.188,"inchikey":"DFPYHQJPGCODSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC(C)(C)c1cc(C=C2CCOC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016225243","spectrum_index":12995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OLODATEROL","exact_mass":386.185,"inchikey":"COUYJEVMBVSIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.193,"smiles":"COc1ccc(CC(C)(C)NCC(O)c2c3OCC(=O)Nc3cc(O)c2)cc1","spectrum_id":"CCMSLIB00016225244","spectrum_index":12996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162821","exact_mass":368.152,"inchikey":"HLAAXYKFIWDCCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.16,"smiles":"Cc1nc(NCC2CC2)c(C)c(Nc2c(Cl)cc(C)c3nccnc23)n1","spectrum_id":"CCMSLIB00016225245","spectrum_index":12997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benfluorex","exact_mass":351.145,"inchikey":"CJAVTWRYCDNHSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.153,"smiles":"CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016225246","spectrum_index":12998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethisoquin","exact_mass":272.188,"inchikey":"XNMYNYSCEJBRPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.196,"smiles":"CCCCc1cc2ccccc2c(OCCN(C)C)n1","spectrum_id":"CCMSLIB00016225247","spectrum_index":12999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Manitimus","exact_mass":308.077,"inchikey":"IRELROQHIPLASX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.085,"smiles":"C#CCCC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016225248","spectrum_index":13000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-(3-Chlorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid methyl ester","exact_mass":331.033,"inchikey":"IMRYYHVTBCTRRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.041,"smiles":"COC(=O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016225249","spectrum_index":13001},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritodrine","exact_mass":287.152,"inchikey":"IOVGROKTTNBUGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.149,"smiles":"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016225250","spectrum_index":13002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritodrine","exact_mass":287.152,"inchikey":"IOVGROKTTNBUGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016225251","spectrum_index":13003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.144,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.152,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225252","spectrum_index":13004},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.144,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.142,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225253","spectrum_index":13005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Morazone","exact_mass":377.21,"inchikey":"OOGNFQMTGRZRAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.218,"smiles":"Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016225254","spectrum_index":13006},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solpecainol","exact_mass":301.167,"inchikey":"DQAFKLGCFBLEOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.165,"smiles":"CC(COc1ccccc1)NC(CO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016225255","spectrum_index":13007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solpecainol","exact_mass":301.167,"inchikey":"DQAFKLGCFBLEOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.175,"smiles":"CC(COc1ccccc1)NC(CO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016225256","spectrum_index":13008},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-235208","exact_mass":488.129,"inchikey":"BRTWAQQFMHMIDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.119,"smiles":"Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1","spectrum_id":"CCMSLIB00016225257","spectrum_index":13009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-235208","exact_mass":488.129,"inchikey":"BRTWAQQFMHMIDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.137,"smiles":"Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1","spectrum_id":"CCMSLIB00016225258","spectrum_index":13010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159907","exact_mass":508.215,"inchikey":"LVEFUEVTZVDIHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.223,"smiles":"COc1cc(C=CC(=O)N2CCN(CC3CCn4c(nc5ccccc54)S3)CC2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016225259","spectrum_index":13011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rabusertib","exact_mass":435.09,"inchikey":"SYYBDNPGDKKJDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.098,"smiles":"Cc1cnc(NC(=O)Nc2c(OCC3CNCCO3)cc(C)c(Br)c2)cn1","spectrum_id":"CCMSLIB00016225260","spectrum_index":13012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ocaperidone","exact_mass":420.196,"inchikey":"ZZQNEJILGNNOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.204,"smiles":"Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1","spectrum_id":"CCMSLIB00016225261","spectrum_index":13013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setipafant","exact_mass":518.129,"inchikey":"DDJKTQDAEYPACV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.137,"smiles":"COc1ccc(NC(=O)N2CCc3c(C2)sc2c3C(c3ccccc3Cl)=NCc3nnc(C)n-23)cc1","spectrum_id":"CCMSLIB00016225262","spectrum_index":13014},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163232","exact_mass":562.262,"inchikey":"NOWMLSRORJISHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.252,"smiles":"O=C(OCC1OC(OC2OC(COC(=O)C3CCCCC3)C(O)C(O)C2O)C(O)C(O)C1O)C1CCCCC1","spectrum_id":"CCMSLIB00016225263","spectrum_index":13015},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.152,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225264","spectrum_index":13016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.125,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225265","spectrum_index":13017},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.107,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225266","spectrum_index":13018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"102271-49-8","exact_mass":302.188,"inchikey":"DFPYHQJPGCODSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC(C)(C)c1cc(C=C2CCOC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016225267","spectrum_index":13019},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"102271-49-8","exact_mass":302.188,"inchikey":"DFPYHQJPGCODSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.178,"smiles":"CC(C)(C)c1cc(C=C2CCOC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016225268","spectrum_index":13020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OLODATEROL","exact_mass":386.184,"inchikey":"COUYJEVMBVSIHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.192,"smiles":"COc1ccc(CC(C)(C)NCC(O)c2c3OCC(=O)Nc3cc(O)c2)cc1","spectrum_id":"CCMSLIB00016225269","spectrum_index":13021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benfluorex","exact_mass":351.145,"inchikey":"CJAVTWRYCDNHSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.153,"smiles":"CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016225270","spectrum_index":13022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dimethisoquin","exact_mass":272.189,"inchikey":"XNMYNYSCEJBRPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.197,"smiles":"CCCCc1cc2ccccc2c(OCCN(C)C)n1","spectrum_id":"CCMSLIB00016225271","spectrum_index":13023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritodrine","exact_mass":287.152,"inchikey":"IOVGROKTTNBUGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016225272","spectrum_index":13024},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.145,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.142,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225274","spectrum_index":13025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9308713","exact_mass":293.145,"inchikey":"KJUIRLKBYFDLAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.153,"smiles":"CCN(CC)CCOCC(O)c1cc2c(cc1)scc2","spectrum_id":"CCMSLIB00016225275","spectrum_index":13026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Morazone","exact_mass":377.21,"inchikey":"OOGNFQMTGRZRAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.218,"smiles":"Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C","spectrum_id":"CCMSLIB00016225276","spectrum_index":13027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-235208","exact_mass":488.129,"inchikey":"BRTWAQQFMHMIDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.137,"smiles":"Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1","spectrum_id":"CCMSLIB00016225277","spectrum_index":13028},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR-235208","exact_mass":488.129,"inchikey":"BRTWAQQFMHMIDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.119,"smiles":"Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1","spectrum_id":"CCMSLIB00016225278","spectrum_index":13029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Solpecainol","exact_mass":301.168,"inchikey":"DQAFKLGCFBLEOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.176,"smiles":"CC(COc1ccccc1)NC(CO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00016225279","spectrum_index":13030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159907","exact_mass":508.215,"inchikey":"LVEFUEVTZVDIHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.223,"smiles":"COc1cc(C=CC(=O)N2CCN(CC3CCn4c(nc5ccccc54)S3)CC2)cc(OC)c1OC","spectrum_id":"CCMSLIB00016225280","spectrum_index":13031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rabusertib","exact_mass":435.09,"inchikey":"SYYBDNPGDKKJDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.098,"smiles":"Cc1cnc(NC(=O)Nc2c(OCC3CNCCO3)cc(C)c(Br)c2)cn1","spectrum_id":"CCMSLIB00016225281","spectrum_index":13032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ocaperidone","exact_mass":420.196,"inchikey":"ZZQNEJILGNNOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.204,"smiles":"Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1","spectrum_id":"CCMSLIB00016225282","spectrum_index":13033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162821","exact_mass":368.152,"inchikey":"HLAAXYKFIWDCCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.16,"smiles":"Cc1nc(NCC2CC2)c(C)c(Nc2c(Cl)cc(C)c3nccnc23)n1","spectrum_id":"CCMSLIB00016225283","spectrum_index":13034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Setipafant","exact_mass":518.129,"inchikey":"DDJKTQDAEYPACV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.137,"smiles":"COc1ccc(NC(=O)N2CCc3c(C2)sc2c3C(c3ccccc3Cl)=NCc3nnc(C)n-23)cc1","spectrum_id":"CCMSLIB00016225284","spectrum_index":13035},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163232","exact_mass":562.263,"inchikey":"NOWMLSRORJISHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.252,"smiles":"O=C(OCC1OC(OC2OC(COC(=O)C3CCCCC3)C(O)C(O)C2O)C(O)C(O)C1O)C1CCCCC1","spectrum_id":"CCMSLIB00016225285","spectrum_index":13036},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.107,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225286","spectrum_index":13037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.125,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225287","spectrum_index":13038},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5689426","exact_mass":548.117,"inchikey":"WSBYGKTXBOMWNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.152,"smiles":"CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016225288","spectrum_index":13039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"102271-49-8","exact_mass":302.188,"inchikey":"DFPYHQJPGCODSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC(C)(C)c1cc(C=C2CCOC2=O)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016225290","spectrum_index":13040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remoxipride","exact_mass":370.089,"inchikey":"GUJRSXAPGDDABA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.097,"smiles":"CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC","spectrum_id":"CCMSLIB00016225291","spectrum_index":13041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162987","exact_mass":477.202,"inchikey":"DVHOHMWTRPHNEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.21,"smiles":"COCC(C)Oc1cc(C(=O)Nc2cnc(C)cc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1","spectrum_id":"CCMSLIB00016225292","spectrum_index":13042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL103841","exact_mass":325.17,"inchikey":"LANOLOBXTHGFCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.178,"smiles":"Cc1c(C2CC(=NN=C(N)N)c3c(C)ccnc3C2)cc(F)cc1","spectrum_id":"CCMSLIB00016225293","spectrum_index":13043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129486-32-4","exact_mass":285.094,"inchikey":"NADMOKMSPBJASV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.102,"smiles":"COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1","spectrum_id":"CCMSLIB00016225294","spectrum_index":13044},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129486-32-4","exact_mass":285.093,"inchikey":"NADMOKMSPBJASV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.083,"smiles":"COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1","spectrum_id":"CCMSLIB00016225295","spectrum_index":13045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daporinad","exact_mass":391.226,"inchikey":"KPBNHDGDUADAGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.234,"smiles":"O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016225296","spectrum_index":13046},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7617621","exact_mass":371.184,"inchikey":"FVYLUSZAYQYPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.182,"smiles":"CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1","spectrum_id":"CCMSLIB00016225297","spectrum_index":13047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7617621","exact_mass":371.184,"inchikey":"FVYLUSZAYQYPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.192,"smiles":"CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1","spectrum_id":"CCMSLIB00016225298","spectrum_index":13048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xyloylsulfamine","exact_mass":304.088,"inchikey":"LFAXYIHYMGEIHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.096,"smiles":"Cc1c(C)cc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1","spectrum_id":"CCMSLIB00016225301","spectrum_index":13049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL162497","exact_mass":334.096,"inchikey":"YKFHRCWEMNKISZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.104,"smiles":"NC(=O)N(O)CC1COc2c(cc(Oc3ccc(F)cc3)cc2)O1","spectrum_id":"CCMSLIB00016225302","spectrum_index":13050},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103D5R","exact_mass":335.163,"inchikey":"MCVWPJZBARCDLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.153,"smiles":"COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2","spectrum_id":"CCMSLIB00016225303","spectrum_index":13051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103D5R","exact_mass":335.163,"inchikey":"MCVWPJZBARCDLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.171,"smiles":"COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2","spectrum_id":"CCMSLIB00016225304","spectrum_index":13052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bamaquimast","exact_mass":303.158,"inchikey":"HNQSZPBGDAJIJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.166,"smiles":"CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21","spectrum_id":"CCMSLIB00016225306","spectrum_index":13053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107746-52-1","exact_mass":331.215,"inchikey":"NJTQENWDJVHUOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.223,"smiles":"CON1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O","spectrum_id":"CCMSLIB00016225307","spectrum_index":13054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remoxipride","exact_mass":370.09,"inchikey":"GUJRSXAPGDDABA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.097,"smiles":"CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC","spectrum_id":"CCMSLIB00016225308","spectrum_index":13055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162987","exact_mass":477.202,"inchikey":"DVHOHMWTRPHNEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.21,"smiles":"COCC(C)Oc1cc(C(=O)Nc2cnc(C)cc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1","spectrum_id":"CCMSLIB00016225309","spectrum_index":13056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL103841","exact_mass":325.17,"inchikey":"LANOLOBXTHGFCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.178,"smiles":"Cc1c(C2CC(=NN=C(N)N)c3c(C)ccnc3C2)cc(F)cc1","spectrum_id":"CCMSLIB00016225310","spectrum_index":13057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129486-32-4","exact_mass":285.094,"inchikey":"NADMOKMSPBJASV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.102,"smiles":"COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1","spectrum_id":"CCMSLIB00016225311","spectrum_index":13058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daporinad","exact_mass":391.226,"inchikey":"KPBNHDGDUADAGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.234,"smiles":"O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016225313","spectrum_index":13059},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7617621","exact_mass":371.185,"inchikey":"FVYLUSZAYQYPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.182,"smiles":"CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1","spectrum_id":"CCMSLIB00016225314","spectrum_index":13060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7617621","exact_mass":371.185,"inchikey":"FVYLUSZAYQYPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.193,"smiles":"CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1","spectrum_id":"CCMSLIB00016225315","spectrum_index":13061},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7617621","exact_mass":371.185,"inchikey":"FVYLUSZAYQYPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.175,"smiles":"CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1","spectrum_id":"CCMSLIB00016225316","spectrum_index":13062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xyloylsulfamine","exact_mass":304.088,"inchikey":"LFAXYIHYMGEIHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.096,"smiles":"Cc1c(C)cc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1","spectrum_id":"CCMSLIB00016225317","spectrum_index":13063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL162497","exact_mass":334.097,"inchikey":"YKFHRCWEMNKISZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.105,"smiles":"NC(=O)N(O)CC1COc2c(cc(Oc3ccc(F)cc3)cc2)O1","spectrum_id":"CCMSLIB00016225319","spectrum_index":13064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103D5R","exact_mass":335.164,"inchikey":"MCVWPJZBARCDLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.172,"smiles":"COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2","spectrum_id":"CCMSLIB00016225321","spectrum_index":13065},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103D5R","exact_mass":335.164,"inchikey":"MCVWPJZBARCDLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.154,"smiles":"COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2","spectrum_id":"CCMSLIB00016225322","spectrum_index":13066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bamaquimast","exact_mass":303.159,"inchikey":"HNQSZPBGDAJIJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.166,"smiles":"CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21","spectrum_id":"CCMSLIB00016225324","spectrum_index":13067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107746-52-1","exact_mass":331.215,"inchikey":"NJTQENWDJVHUOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.223,"smiles":"CON1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O","spectrum_id":"CCMSLIB00016225325","spectrum_index":13068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remoxipride","exact_mass":370.089,"inchikey":"GUJRSXAPGDDABA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.097,"smiles":"CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC","spectrum_id":"CCMSLIB00016225326","spectrum_index":13069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162987","exact_mass":477.201,"inchikey":"DVHOHMWTRPHNEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.209,"smiles":"COCC(C)Oc1cc(C(=O)Nc2cnc(C)cc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1","spectrum_id":"CCMSLIB00016225327","spectrum_index":13070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL103841","exact_mass":325.17,"inchikey":"LANOLOBXTHGFCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.178,"smiles":"Cc1c(C2CC(=NN=C(N)N)c3c(C)ccnc3C2)cc(F)cc1","spectrum_id":"CCMSLIB00016225328","spectrum_index":13071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129486-32-4","exact_mass":285.094,"inchikey":"NADMOKMSPBJASV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.102,"smiles":"COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1","spectrum_id":"CCMSLIB00016225329","spectrum_index":13072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daporinad","exact_mass":391.226,"inchikey":"KPBNHDGDUADAGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.234,"smiles":"O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016225330","spectrum_index":13073},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daporinad","exact_mass":391.226,"inchikey":"KPBNHDGDUADAGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.216,"smiles":"O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016225331","spectrum_index":13074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7617621","exact_mass":371.184,"inchikey":"FVYLUSZAYQYPSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.192,"smiles":"CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1","spectrum_id":"CCMSLIB00016225332","spectrum_index":13075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xyloylsulfamine","exact_mass":304.088,"inchikey":"LFAXYIHYMGEIHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.096,"smiles":"Cc1c(C)cc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1","spectrum_id":"CCMSLIB00016225334","spectrum_index":13076},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xyloylsulfamine","exact_mass":304.088,"inchikey":"LFAXYIHYMGEIHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.078,"smiles":"Cc1c(C)cc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1","spectrum_id":"CCMSLIB00016225335","spectrum_index":13077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL162497","exact_mass":334.096,"inchikey":"YKFHRCWEMNKISZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.104,"smiles":"NC(=O)N(O)CC1COc2c(cc(Oc3ccc(F)cc3)cc2)O1","spectrum_id":"CCMSLIB00016225336","spectrum_index":13078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103D5R","exact_mass":335.164,"inchikey":"MCVWPJZBARCDLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.171,"smiles":"COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2","spectrum_id":"CCMSLIB00016225337","spectrum_index":13079},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"103D5R","exact_mass":335.164,"inchikey":"MCVWPJZBARCDLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.153,"smiles":"COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2","spectrum_id":"CCMSLIB00016225338","spectrum_index":13080},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bamaquimast","exact_mass":303.159,"inchikey":"HNQSZPBGDAJIJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.149,"smiles":"CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21","spectrum_id":"CCMSLIB00016225339","spectrum_index":13081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bamaquimast","exact_mass":303.159,"inchikey":"HNQSZPBGDAJIJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.167,"smiles":"CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21","spectrum_id":"CCMSLIB00016225340","spectrum_index":13082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107746-52-1","exact_mass":331.215,"inchikey":"NJTQENWDJVHUOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.223,"smiles":"CON1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O","spectrum_id":"CCMSLIB00016225341","spectrum_index":13083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"midazolam","exact_mass":325.079,"inchikey":"DDLIGBOFAVUZHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.086,"smiles":"Cc1ncc2CN=C(c3ccccc3F)c3c(ccc(Cl)c3)-n21","spectrum_id":"CCMSLIB00016225342","spectrum_index":13084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adoprazine","exact_mass":405.185,"inchikey":"IUVSEUFHPNITEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.193,"smiles":"Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1","spectrum_id":"CCMSLIB00016225343","spectrum_index":13085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loxapine","exact_mass":327.114,"inchikey":"XJGVXQDUIWGIRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.122,"smiles":"CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225344","spectrum_index":13086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fezolinetant","exact_mass":358.101,"inchikey":"PPSNFPASKFYPMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.109,"smiles":"Cc1nsc(-c2nnc3C(C)N(C(=O)c4ccc(F)cc4)CCn23)n1","spectrum_id":"CCMSLIB00016225345","spectrum_index":13087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DOTARIZINE","exact_mass":442.262,"inchikey":"LRMJAFKKJLRDLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.27,"smiles":"c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1","spectrum_id":"CCMSLIB00016225346","spectrum_index":13088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"317318-70-0","exact_mass":453.069,"inchikey":"YDBLKRPLXZNVNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.076,"smiles":"Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1","spectrum_id":"CCMSLIB00016225347","spectrum_index":13089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitracrine","exact_mass":324.159,"inchikey":"YMVWGSQGCWCDGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.166,"smiles":"CN(C)CCCNc1c2c([N+](=O)[O-])cccc2nc2ccccc12","spectrum_id":"CCMSLIB00016225348","spectrum_index":13090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone phosphate","exact_mass":440.16,"inchikey":"JDOZJEUDSLGTLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.168,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016225349","spectrum_index":13091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone","exact_mass":362.209,"inchikey":"JYGXADMDTFJGBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.217,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016225350","spectrum_index":13092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dolutegravir","exact_mass":419.129,"inchikey":"RHWKPHLQXYSBKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.137,"smiles":"CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016225351","spectrum_index":13093},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dolutegravir","exact_mass":419.129,"inchikey":"RHWKPHLQXYSBKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.119,"smiles":"CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016225352","spectrum_index":13094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroxyprogesterone","exact_mass":330.219,"inchikey":"DBPWSSGDRRHUNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.227,"smiles":"CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016225353","spectrum_index":13095},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160887","exact_mass":532.166,"inchikey":"UCKIGKLABZRMHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.156,"smiles":"O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016225354","spectrum_index":13096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160887","exact_mass":532.166,"inchikey":"UCKIGKLABZRMHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.174,"smiles":"O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016225355","spectrum_index":13097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aseripide","exact_mass":531.183,"inchikey":"IPIGNHDAVWQEDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.191,"smiles":"CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1","spectrum_id":"CCMSLIB00016225356","spectrum_index":13098},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aseripide","exact_mass":531.183,"inchikey":"IPIGNHDAVWQEDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.173,"smiles":"CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1","spectrum_id":"CCMSLIB00016225357","spectrum_index":13099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Norethindrone acetate","exact_mass":340.204,"inchikey":"IMONTRJLAWHYGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.212,"smiles":"C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C","spectrum_id":"CCMSLIB00016225358","spectrum_index":13100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-(4-carboxyphenyl)hexopyranosylamine","exact_mass":299.101,"inchikey":"VXMVXDITZWJXJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.108,"smiles":"O=C(O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016225359","spectrum_index":13101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"midazolam","exact_mass":325.078,"inchikey":"DDLIGBOFAVUZHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.086,"smiles":"Cc1ncc2CN=C(c3ccccc3F)c3c(ccc(Cl)c3)-n21","spectrum_id":"CCMSLIB00016225360","spectrum_index":13102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adoprazine","exact_mass":405.185,"inchikey":"IUVSEUFHPNITEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.193,"smiles":"Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1","spectrum_id":"CCMSLIB00016225361","spectrum_index":13103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loxapine","exact_mass":327.114,"inchikey":"XJGVXQDUIWGIRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.122,"smiles":"CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225362","spectrum_index":13104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fezolinetant","exact_mass":358.101,"inchikey":"PPSNFPASKFYPMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.109,"smiles":"Cc1nsc(-c2nnc3C(C)N(C(=O)c4ccc(F)cc4)CCn23)n1","spectrum_id":"CCMSLIB00016225363","spectrum_index":13105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DOTARIZINE","exact_mass":442.263,"inchikey":"LRMJAFKKJLRDLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.27,"smiles":"c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1","spectrum_id":"CCMSLIB00016225364","spectrum_index":13106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"317318-70-0","exact_mass":453.068,"inchikey":"YDBLKRPLXZNVNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.076,"smiles":"Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1","spectrum_id":"CCMSLIB00016225365","spectrum_index":13107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitracrine","exact_mass":324.159,"inchikey":"YMVWGSQGCWCDGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.166,"smiles":"CN(C)CCCNc1c2c([N+](=O)[O-])cccc2nc2ccccc12","spectrum_id":"CCMSLIB00016225366","spectrum_index":13108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone phosphate","exact_mass":440.159,"inchikey":"JDOZJEUDSLGTLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.167,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016225367","spectrum_index":13109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone","exact_mass":362.209,"inchikey":"JYGXADMDTFJGBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.217,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016225368","spectrum_index":13110},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dolutegravir","exact_mass":419.129,"inchikey":"RHWKPHLQXYSBKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.119,"smiles":"CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016225369","spectrum_index":13111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dolutegravir","exact_mass":419.129,"inchikey":"RHWKPHLQXYSBKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.137,"smiles":"CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016225370","spectrum_index":13112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroxyprogesterone","exact_mass":330.219,"inchikey":"DBPWSSGDRRHUNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.227,"smiles":"CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016225371","spectrum_index":13113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160887","exact_mass":532.167,"inchikey":"UCKIGKLABZRMHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.175,"smiles":"O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016225372","spectrum_index":13114},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160887","exact_mass":532.167,"inchikey":"UCKIGKLABZRMHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.157,"smiles":"O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016225373","spectrum_index":13115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aseripide","exact_mass":531.184,"inchikey":"IPIGNHDAVWQEDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.192,"smiles":"CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1","spectrum_id":"CCMSLIB00016225374","spectrum_index":13116},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aseripide","exact_mass":531.184,"inchikey":"IPIGNHDAVWQEDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.174,"smiles":"CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1","spectrum_id":"CCMSLIB00016225375","spectrum_index":13117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Norethindrone acetate","exact_mass":340.204,"inchikey":"IMONTRJLAWHYGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.212,"smiles":"C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C","spectrum_id":"CCMSLIB00016225376","spectrum_index":13118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"midazolam","exact_mass":325.078,"inchikey":"DDLIGBOFAVUZHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.086,"smiles":"Cc1ncc2CN=C(c3ccccc3F)c3c(ccc(Cl)c3)-n21","spectrum_id":"CCMSLIB00016225377","spectrum_index":13119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adoprazine","exact_mass":405.186,"inchikey":"IUVSEUFHPNITEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1","spectrum_id":"CCMSLIB00016225378","spectrum_index":13120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loxapine","exact_mass":327.114,"inchikey":"XJGVXQDUIWGIRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.122,"smiles":"CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225379","spectrum_index":13121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fezolinetant","exact_mass":358.101,"inchikey":"PPSNFPASKFYPMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.109,"smiles":"Cc1nsc(-c2nnc3C(C)N(C(=O)c4ccc(F)cc4)CCn23)n1","spectrum_id":"CCMSLIB00016225380","spectrum_index":13122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DOTARIZINE","exact_mass":442.263,"inchikey":"LRMJAFKKJLRDLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.27,"smiles":"c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1","spectrum_id":"CCMSLIB00016225381","spectrum_index":13123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"317318-70-0","exact_mass":453.068,"inchikey":"YDBLKRPLXZNVNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.076,"smiles":"Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1","spectrum_id":"CCMSLIB00016225382","spectrum_index":13124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nitracrine","exact_mass":324.159,"inchikey":"YMVWGSQGCWCDGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.167,"smiles":"CN(C)CCCNc1c2c([N+](=O)[O-])cccc2nc2ccccc12","spectrum_id":"CCMSLIB00016225383","spectrum_index":13125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone phosphate","exact_mass":440.161,"inchikey":"JDOZJEUDSLGTLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.168,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016225384","spectrum_index":13126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone","exact_mass":362.21,"inchikey":"JYGXADMDTFJGBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.217,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO","spectrum_id":"CCMSLIB00016225385","spectrum_index":13127},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dolutegravir","exact_mass":419.13,"inchikey":"RHWKPHLQXYSBKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.12,"smiles":"CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016225386","spectrum_index":13128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dolutegravir","exact_mass":419.13,"inchikey":"RHWKPHLQXYSBKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.138,"smiles":"CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016225387","spectrum_index":13129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroxyprogesterone","exact_mass":330.22,"inchikey":"DBPWSSGDRRHUNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.227,"smiles":"CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016225388","spectrum_index":13130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160887","exact_mass":532.167,"inchikey":"UCKIGKLABZRMHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.175,"smiles":"O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016225389","spectrum_index":13131},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160887","exact_mass":532.167,"inchikey":"UCKIGKLABZRMHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.157,"smiles":"O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1","spectrum_id":"CCMSLIB00016225390","spectrum_index":13132},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aseripide","exact_mass":531.185,"inchikey":"IPIGNHDAVWQEDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.175,"smiles":"CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1","spectrum_id":"CCMSLIB00016225391","spectrum_index":13133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aseripide","exact_mass":531.185,"inchikey":"IPIGNHDAVWQEDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.193,"smiles":"CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1","spectrum_id":"CCMSLIB00016225392","spectrum_index":13134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Norethindrone acetate","exact_mass":340.205,"inchikey":"IMONTRJLAWHYGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.213,"smiles":"C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C","spectrum_id":"CCMSLIB00016225393","spectrum_index":13135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Protopanaxatriol","exact_mass":476.384,"inchikey":"SHCBCKBYTHZQGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.392,"smiles":"CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016225394","spectrum_index":13136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daca","exact_mass":293.153,"inchikey":"XBGNERSKEKDZDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12","spectrum_id":"CCMSLIB00016225395","spectrum_index":13137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levoprotiline","exact_mass":293.178,"inchikey":"FDXQKWSTUZCCTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.186,"smiles":"CNCC(O)CC12CCC(c3ccccc31)c1ccccc12","spectrum_id":"CCMSLIB00016225396","spectrum_index":13138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KT 1","exact_mass":366.154,"inchikey":"XEMQGFBCRICHHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.162,"smiles":"COc1c(OC)c(OC)c2ncnc(NCCCCCO[N+](=O)[O-])c2c1","spectrum_id":"CCMSLIB00016225397","spectrum_index":13139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HCV-371","exact_mass":312.149,"inchikey":"JXZYSNWHGBGZAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.156,"smiles":"CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21","spectrum_id":"CCMSLIB00016225398","spectrum_index":13140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-886","exact_mass":471.2,"inchikey":"QAOAOVKBIIKRNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.208,"smiles":"CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C","spectrum_id":"CCMSLIB00016225399","spectrum_index":13141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"216699-96-6","exact_mass":303.159,"inchikey":"CYVRFHRDWQAJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.166,"smiles":"COc1c(OC)cc2nc(NC3CCC(O)CC3)cnc2c1","spectrum_id":"CCMSLIB00016225400","spectrum_index":13142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Irloxacin","exact_mass":300.091,"inchikey":"RZLHGQLYNZQZQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.099,"smiles":"CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21","spectrum_id":"CCMSLIB00016225402","spectrum_index":13143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daca","exact_mass":293.153,"inchikey":"XBGNERSKEKDZDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12","spectrum_id":"CCMSLIB00016225403","spectrum_index":13144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levoprotiline","exact_mass":293.178,"inchikey":"FDXQKWSTUZCCTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.186,"smiles":"CNCC(O)CC12CCC(c3ccccc31)c1ccccc12","spectrum_id":"CCMSLIB00016225404","spectrum_index":13145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-886","exact_mass":471.199,"inchikey":"QAOAOVKBIIKRNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.207,"smiles":"CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C","spectrum_id":"CCMSLIB00016225405","spectrum_index":13146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"216699-96-6","exact_mass":303.159,"inchikey":"CYVRFHRDWQAJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.167,"smiles":"COc1c(OC)cc2nc(NC3CCC(O)CC3)cnc2c1","spectrum_id":"CCMSLIB00016225406","spectrum_index":13147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KT 1","exact_mass":366.154,"inchikey":"XEMQGFBCRICHHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.162,"smiles":"COc1c(OC)c(OC)c2ncnc(NCCCCCO[N+](=O)[O-])c2c1","spectrum_id":"CCMSLIB00016225407","spectrum_index":13148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Irloxacin","exact_mass":300.091,"inchikey":"RZLHGQLYNZQZQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.099,"smiles":"CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21","spectrum_id":"CCMSLIB00016225410","spectrum_index":13149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Daca","exact_mass":293.153,"inchikey":"XBGNERSKEKDZDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12","spectrum_id":"CCMSLIB00016225411","spectrum_index":13150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levoprotiline","exact_mass":293.178,"inchikey":"FDXQKWSTUZCCTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.186,"smiles":"CNCC(O)CC12CCC(c3ccccc31)c1ccccc12","spectrum_id":"CCMSLIB00016225412","spectrum_index":13151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KT 1","exact_mass":366.154,"inchikey":"XEMQGFBCRICHHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.162,"smiles":"COc1c(OC)c(OC)c2ncnc(NCCCCCO[N+](=O)[O-])c2c1","spectrum_id":"CCMSLIB00016225413","spectrum_index":13152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HCV-371","exact_mass":312.148,"inchikey":"JXZYSNWHGBGZAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.156,"smiles":"CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21","spectrum_id":"CCMSLIB00016225414","spectrum_index":13153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-886","exact_mass":471.2,"inchikey":"QAOAOVKBIIKRNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.208,"smiles":"CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C","spectrum_id":"CCMSLIB00016225415","spectrum_index":13154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"216699-96-6","exact_mass":303.159,"inchikey":"CYVRFHRDWQAJGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.167,"smiles":"COc1c(OC)cc2nc(NC3CCC(O)CC3)cnc2c1","spectrum_id":"CCMSLIB00016225416","spectrum_index":13155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Irloxacin","exact_mass":300.091,"inchikey":"RZLHGQLYNZQZQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.099,"smiles":"CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21","spectrum_id":"CCMSLIB00016225418","spectrum_index":13156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW-\u00e2\u20ac?\u0102\u00a0\u0102\u00b6\u00c2\u00ac\u00c2\u02d8\u00c2\u00ac\u00c2\u00a8\u00e2??\u0102\u2018\u00c2\u00ac\u00c2\u00a8\u00e2??\u00c2\u01411843","exact_mass":500.17,"inchikey":"BRVFNEZMTRVUGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.178,"smiles":"Cc1nc(=O)c2c3cc(CNc4cc5c(cc4)C(=O)N(C(CCC(=O)O)C(=O)O)C5)ccc3ccc2[nH]1","spectrum_id":"CCMSLIB00016225419","spectrum_index":13157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cycloheximide","exact_mass":281.162,"inchikey":"YPHMISFOHDHNIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.17,"smiles":"CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1","spectrum_id":"CCMSLIB00016225420","spectrum_index":13158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"501010-05-5","exact_mass":455.253,"inchikey":"DWKYALWDWAYMTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.261,"smiles":"COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1","spectrum_id":"CCMSLIB00016225421","spectrum_index":13159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ethopropazine","exact_mass":312.166,"inchikey":"CDOZDBSBBXSXLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.174,"smiles":"CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016225422","spectrum_index":13160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162899","exact_mass":542.302,"inchikey":"CVCPGYZJBSYCDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.31,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016225423","spectrum_index":13161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL649003","exact_mass":359.088,"inchikey":"FDOYGLCMRDGPPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.095,"smiles":"CN(C)CCCSCC(=O)C1(c2cc(Cl)c(Cl)cc2)CCC1","spectrum_id":"CCMSLIB00016225424","spectrum_index":13162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xaliproden","exact_mass":381.171,"inchikey":"WJJYZXPHLSLMGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.179,"smiles":"FC(F)(F)c1cccc(C2=CCN(CCc3cc4ccccc4cc3)CC2)c1","spectrum_id":"CCMSLIB00016225425","spectrum_index":13163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162832","exact_mass":345.095,"inchikey":"QDVXEFAWVVRNFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.103,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016225426","spectrum_index":13164},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DHFR-IN-5","exact_mass":360.177,"inchikey":"VDGXZSSDCDPCRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.164,"smiles":"CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1","spectrum_id":"CCMSLIB00016225427","spectrum_index":13165},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DHFR-IN-5","exact_mass":360.177,"inchikey":"VDGXZSSDCDPCRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.167,"smiles":"CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1","spectrum_id":"CCMSLIB00016225428","spectrum_index":13166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DHFR-IN-5","exact_mass":360.18,"inchikey":"VDGXZSSDCDPCRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.188,"smiles":"CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1","spectrum_id":"CCMSLIB00016225429","spectrum_index":13167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162865","exact_mass":356.137,"inchikey":"KHRGAYCNEDJPPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.145,"smiles":"COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225430","spectrum_index":13168},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162865","exact_mass":356.138,"inchikey":"KHRGAYCNEDJPPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.127,"smiles":"COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225431","spectrum_index":13169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-260022","exact_mass":400.234,"inchikey":"ZNDZJNVJUAKEQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.242,"smiles":"CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1","spectrum_id":"CCMSLIB00016225432","spectrum_index":13170},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-260022","exact_mass":400.234,"inchikey":"ZNDZJNVJUAKEQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.231,"smiles":"CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1","spectrum_id":"CCMSLIB00016225433","spectrum_index":13171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163168","exact_mass":289.204,"inchikey":"YHKDLNDQBKTPFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.212,"smiles":"CN(C)CC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016225434","spectrum_index":13172},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ganetespib","exact_mass":364.153,"inchikey":"RVAQIUULWULRNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.143,"smiles":"CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1","spectrum_id":"CCMSLIB00016225435","spectrum_index":13173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ganetespib","exact_mass":364.153,"inchikey":"RVAQIUULWULRNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.161,"smiles":"CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1","spectrum_id":"CCMSLIB00016225436","spectrum_index":13174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163237","exact_mass":317.235,"inchikey":"NZQPNSJHDFVFDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.243,"smiles":"CCN(CC)CC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016225437","spectrum_index":13175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2239633A","exact_mass":548.095,"inchikey":"YTEVTHHGQMUPHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.103,"smiles":"COc1c2c(NS(=O)(=O)c3ccc(Cl)s3)nn(Cc3cccc(CNC(=O)C(C)(C)O)c3)c2ccc1","spectrum_id":"CCMSLIB00016225438","spectrum_index":13176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW-\u00e2\u20ac?\u0102\u00a0\u0102\u00b6\u00c2\u00ac\u00c2\u02d8\u00c2\u00ac\u00c2\u00a8\u00e2??\u0102\u2018\u00c2\u00ac\u00c2\u00a8\u00e2??\u00c2\u01411843","exact_mass":500.17,"inchikey":"BRVFNEZMTRVUGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.178,"smiles":"Cc1nc(=O)c2c3cc(CNc4cc5c(cc4)C(=O)N(C(CCC(=O)O)C(=O)O)C5)ccc3ccc2[nH]1","spectrum_id":"CCMSLIB00016225439","spectrum_index":13177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cycloheximide","exact_mass":281.163,"inchikey":"YPHMISFOHDHNIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.171,"smiles":"CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1","spectrum_id":"CCMSLIB00016225440","spectrum_index":13178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-260022","exact_mass":400.235,"inchikey":"ZNDZJNVJUAKEQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.243,"smiles":"CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1","spectrum_id":"CCMSLIB00016225441","spectrum_index":13179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ethopropazine","exact_mass":312.166,"inchikey":"CDOZDBSBBXSXLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.174,"smiles":"CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016225442","spectrum_index":13180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162899","exact_mass":542.302,"inchikey":"CVCPGYZJBSYCDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.31,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016225443","spectrum_index":13181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL649003","exact_mass":359.088,"inchikey":"FDOYGLCMRDGPPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.096,"smiles":"CN(C)CCCSCC(=O)C1(c2cc(Cl)c(Cl)cc2)CCC1","spectrum_id":"CCMSLIB00016225444","spectrum_index":13182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xaliproden","exact_mass":381.171,"inchikey":"WJJYZXPHLSLMGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.179,"smiles":"FC(F)(F)c1cccc(C2=CCN(CCc3cc4ccccc4cc3)CC2)c1","spectrum_id":"CCMSLIB00016225445","spectrum_index":13183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162832","exact_mass":345.095,"inchikey":"QDVXEFAWVVRNFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.103,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016225446","spectrum_index":13184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DHFR-IN-5","exact_mass":360.18,"inchikey":"VDGXZSSDCDPCRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.188,"smiles":"CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1","spectrum_id":"CCMSLIB00016225447","spectrum_index":13185},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"501010-05-5","exact_mass":455.254,"inchikey":"DWKYALWDWAYMTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.244,"smiles":"COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1","spectrum_id":"CCMSLIB00016225448","spectrum_index":13186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"501010-05-5","exact_mass":455.254,"inchikey":"DWKYALWDWAYMTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.262,"smiles":"COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1","spectrum_id":"CCMSLIB00016225449","spectrum_index":13187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162865","exact_mass":356.138,"inchikey":"KHRGAYCNEDJPPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.146,"smiles":"COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225450","spectrum_index":13188},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162865","exact_mass":356.138,"inchikey":"KHRGAYCNEDJPPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.127,"smiles":"COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225451","spectrum_index":13189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163168","exact_mass":289.204,"inchikey":"YHKDLNDQBKTPFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.212,"smiles":"CN(C)CC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016225452","spectrum_index":13190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ganetespib","exact_mass":364.154,"inchikey":"RVAQIUULWULRNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.161,"smiles":"CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1","spectrum_id":"CCMSLIB00016225453","spectrum_index":13191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163237","exact_mass":317.236,"inchikey":"NZQPNSJHDFVFDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.244,"smiles":"CCN(CC)CC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016225455","spectrum_index":13192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2239633A","exact_mass":548.095,"inchikey":"YTEVTHHGQMUPHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.103,"smiles":"COc1c2c(NS(=O)(=O)c3ccc(Cl)s3)nn(Cc3cccc(CNC(=O)C(C)(C)O)c3)c2ccc1","spectrum_id":"CCMSLIB00016225456","spectrum_index":13193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW-\u00e2\u20ac?\u0102\u00a0\u0102\u00b6\u00c2\u00ac\u00c2\u02d8\u00c2\u00ac\u00c2\u00a8\u00e2??\u0102\u2018\u00c2\u00ac\u00c2\u00a8\u00e2??\u00c2\u01411843","exact_mass":500.17,"inchikey":"BRVFNEZMTRVUGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.177,"smiles":"Cc1nc(=O)c2c3cc(CNc4cc5c(cc4)C(=O)N(C(CCC(=O)O)C(=O)O)C5)ccc3ccc2[nH]1","spectrum_id":"CCMSLIB00016225457","spectrum_index":13194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cycloheximide","exact_mass":281.162,"inchikey":"YPHMISFOHDHNIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.17,"smiles":"CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1","spectrum_id":"CCMSLIB00016225458","spectrum_index":13195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ethopropazine","exact_mass":312.166,"inchikey":"CDOZDBSBBXSXLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.174,"smiles":"CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21","spectrum_id":"CCMSLIB00016225459","spectrum_index":13196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162899","exact_mass":542.303,"inchikey":"CVCPGYZJBSYCDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.311,"smiles":"CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016225460","spectrum_index":13197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL649003","exact_mass":359.088,"inchikey":"FDOYGLCMRDGPPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.096,"smiles":"CN(C)CCCSCC(=O)C1(c2cc(Cl)c(Cl)cc2)CCC1","spectrum_id":"CCMSLIB00016225461","spectrum_index":13198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xaliproden","exact_mass":381.171,"inchikey":"WJJYZXPHLSLMGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.179,"smiles":"FC(F)(F)c1cccc(C2=CCN(CCc3cc4ccccc4cc3)CC2)c1","spectrum_id":"CCMSLIB00016225462","spectrum_index":13199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162832","exact_mass":345.095,"inchikey":"QDVXEFAWVVRNFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.103,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccccc2C)c1","spectrum_id":"CCMSLIB00016225463","spectrum_index":13200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DHFR-IN-5","exact_mass":360.18,"inchikey":"VDGXZSSDCDPCRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.188,"smiles":"CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1","spectrum_id":"CCMSLIB00016225464","spectrum_index":13201},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"501010-05-5","exact_mass":455.254,"inchikey":"DWKYALWDWAYMTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.244,"smiles":"COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1","spectrum_id":"CCMSLIB00016225465","spectrum_index":13202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"501010-05-5","exact_mass":455.254,"inchikey":"DWKYALWDWAYMTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.262,"smiles":"COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1","spectrum_id":"CCMSLIB00016225466","spectrum_index":13203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162865","exact_mass":356.137,"inchikey":"KHRGAYCNEDJPPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.145,"smiles":"COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225467","spectrum_index":13204},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162865","exact_mass":356.137,"inchikey":"KHRGAYCNEDJPPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.127,"smiles":"COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225468","spectrum_index":13205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-260022","exact_mass":400.235,"inchikey":"ZNDZJNVJUAKEQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.242,"smiles":"CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1","spectrum_id":"CCMSLIB00016225469","spectrum_index":13206},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-260022","exact_mass":400.235,"inchikey":"ZNDZJNVJUAKEQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.232,"smiles":"CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1","spectrum_id":"CCMSLIB00016225470","spectrum_index":13207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163168","exact_mass":289.204,"inchikey":"YHKDLNDQBKTPFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.212,"smiles":"CN(C)CC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016225471","spectrum_index":13208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ganetespib","exact_mass":364.153,"inchikey":"RVAQIUULWULRNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.161,"smiles":"CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1","spectrum_id":"CCMSLIB00016225473","spectrum_index":13209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163237","exact_mass":317.236,"inchikey":"NZQPNSJHDFVFDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.243,"smiles":"CCN(CC)CC(O)COc1ccccc1C1CC2CCC1C2","spectrum_id":"CCMSLIB00016225474","spectrum_index":13210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2239633A","exact_mass":548.096,"inchikey":"YTEVTHHGQMUPHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.103,"smiles":"COc1c2c(NS(=O)(=O)c3ccc(Cl)s3)nn(Cc3cccc(CNC(=O)C(C)(C)O)c3)c2ccc1","spectrum_id":"CCMSLIB00016225475","spectrum_index":13211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NS1652","exact_mass":324.072,"inchikey":"CTNQAPPDQTYTHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.08,"smiles":"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O","spectrum_id":"CCMSLIB00016225476","spectrum_index":13212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIFLAMIZOLE","exact_mass":420.037,"inchikey":"XUOAKFNMJMYKBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.044,"smiles":"O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F","spectrum_id":"CCMSLIB00016225477","spectrum_index":13213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valganciclovir","exact_mass":354.165,"inchikey":"WPVFJKSGQUFQAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.173,"smiles":"CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016225478","spectrum_index":13214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azacyclonol","exact_mass":267.163,"inchikey":"ZMISODWVFHHWNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.171,"smiles":"OC(c1ccccc1)(c1ccccc1)C1CCNCC1","spectrum_id":"CCMSLIB00016225479","spectrum_index":13215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Presatovir","exact_mass":531.182,"inchikey":"GOFXWTVKPWJNGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.19,"smiles":"Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1","spectrum_id":"CCMSLIB00016225480","spectrum_index":13216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DOPAMANTINE","exact_mass":315.183,"inchikey":"ZWKFENYDXISLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.191,"smiles":"O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016225481","spectrum_index":13217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losartan carboxylic acid","exact_mass":436.141,"inchikey":"ZEUXAIYYDDCIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.149,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016225484","spectrum_index":13218},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.236,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016225485","spectrum_index":13219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.254,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016225486","spectrum_index":13220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KF-41399","exact_mass":519.116,"inchikey":"OWYMBHYMRQFNJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.124,"smiles":"CC(CN(C)C)Oc1c(-c2c3C(=O)N(C)C(=O)c3c3c4ccccc4n(C)c3c2)c(Br)ccc1","spectrum_id":"CCMSLIB00016225487","spectrum_index":13221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"medroxyprogesterone","exact_mass":344.236,"inchikey":"FRQMUZJSZHZSGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016225488","spectrum_index":13222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162966","exact_mass":500.186,"inchikey":"CVOLURZKLGFWLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.194,"smiles":"CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O","spectrum_id":"CCMSLIB00016225489","spectrum_index":13223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valganciclovir","exact_mass":354.165,"inchikey":"WPVFJKSGQUFQAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.173,"smiles":"CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016225490","spectrum_index":13224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NS1652","exact_mass":324.072,"inchikey":"CTNQAPPDQTYTHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.079,"smiles":"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O","spectrum_id":"CCMSLIB00016225491","spectrum_index":13225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIFLAMIZOLE","exact_mass":420.037,"inchikey":"XUOAKFNMJMYKBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.045,"smiles":"O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F","spectrum_id":"CCMSLIB00016225492","spectrum_index":13226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Azacyclonol","exact_mass":267.162,"inchikey":"ZMISODWVFHHWNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.17,"smiles":"OC(c1ccccc1)(c1ccccc1)C1CCNCC1","spectrum_id":"CCMSLIB00016225493","spectrum_index":13227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Presatovir","exact_mass":531.182,"inchikey":"GOFXWTVKPWJNGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.19,"smiles":"Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1","spectrum_id":"CCMSLIB00016225494","spectrum_index":13228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DOPAMANTINE","exact_mass":315.184,"inchikey":"ZWKFENYDXISLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.191,"smiles":"O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016225495","spectrum_index":13229},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DOPAMANTINE","exact_mass":315.184,"inchikey":"ZWKFENYDXISLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.173,"smiles":"O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016225496","spectrum_index":13230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losartan carboxylic acid","exact_mass":436.141,"inchikey":"ZEUXAIYYDDCIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.149,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016225497","spectrum_index":13231},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losartan carboxylic acid","exact_mass":436.141,"inchikey":"ZEUXAIYYDDCIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.131,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016225498","spectrum_index":13232},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.236,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016225499","spectrum_index":13233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.254,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016225500","spectrum_index":13234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KF-41399","exact_mass":519.115,"inchikey":"OWYMBHYMRQFNJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.123,"smiles":"CC(CN(C)C)Oc1c(-c2c3C(=O)N(C)C(=O)c3c3c4ccccc4n(C)c3c2)c(Br)ccc1","spectrum_id":"CCMSLIB00016225501","spectrum_index":13235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"medroxyprogesterone","exact_mass":344.236,"inchikey":"FRQMUZJSZHZSGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016225502","spectrum_index":13236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162966","exact_mass":500.187,"inchikey":"CVOLURZKLGFWLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.195,"smiles":"CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O","spectrum_id":"CCMSLIB00016225503","spectrum_index":13237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NS1652","exact_mass":324.072,"inchikey":"CTNQAPPDQTYTHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.08,"smiles":"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O","spectrum_id":"CCMSLIB00016225504","spectrum_index":13238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TIFLAMIZOLE","exact_mass":420.037,"inchikey":"XUOAKFNMJMYKBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.045,"smiles":"O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F","spectrum_id":"CCMSLIB00016225505","spectrum_index":13239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valganciclovir","exact_mass":354.166,"inchikey":"WPVFJKSGQUFQAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.173,"smiles":"CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016225506","spectrum_index":13240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Presatovir","exact_mass":531.182,"inchikey":"GOFXWTVKPWJNGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.19,"smiles":"Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1","spectrum_id":"CCMSLIB00016225507","spectrum_index":13241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DOPAMANTINE","exact_mass":315.183,"inchikey":"ZWKFENYDXISLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.191,"smiles":"O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016225508","spectrum_index":13242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losartan carboxylic acid","exact_mass":436.141,"inchikey":"ZEUXAIYYDDCIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.149,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016225511","spectrum_index":13243},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.236,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016225512","spectrum_index":13244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.254,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016225513","spectrum_index":13245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KF-41399","exact_mass":519.116,"inchikey":"OWYMBHYMRQFNJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.124,"smiles":"CC(CN(C)C)Oc1c(-c2c3C(=O)N(C)C(=O)c3c3c4ccccc4n(C)c3c2)c(Br)ccc1","spectrum_id":"CCMSLIB00016225514","spectrum_index":13246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"medroxyprogesterone","exact_mass":344.235,"inchikey":"FRQMUZJSZHZSGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.243,"smiles":"CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016225515","spectrum_index":13247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162966","exact_mass":500.187,"inchikey":"CVOLURZKLGFWLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.195,"smiles":"CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O","spectrum_id":"CCMSLIB00016225516","spectrum_index":13248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Montirelin","exact_mass":408.158,"inchikey":"RSHMQGIMHQPMEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.166,"smiles":"CC1SCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O","spectrum_id":"CCMSLIB00016225517","spectrum_index":13249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etintidine","exact_mass":276.116,"inchikey":"KEDVUOWPLAHMLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.124,"smiles":"C#CCN=C(NC#N)NCCSCc1c(C)[nH]cn1","spectrum_id":"CCMSLIB00016225518","spectrum_index":13250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bunazosin","exact_mass":373.212,"inchikey":"RHLJLALHBZGAFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.22,"smiles":"CCCC(=O)N1CCCN(c2nc3cc(OC)c(OC)cc3c(N)n2)CC1","spectrum_id":"CCMSLIB00016225519","spectrum_index":13251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"82900-57-0","exact_mass":340.179,"inchikey":"VUSNBQDZGKZEDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.187,"smiles":"c1ccc(N2CCN(CCCOc3cc4c(cc3)OCO4)CC2)cc1","spectrum_id":"CCMSLIB00016225520","spectrum_index":13252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Osemozotan","exact_mass":343.142,"inchikey":"MEEQBDCQPIZMLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.15,"smiles":"c1ccc2OC(CNCCCOc3cc4c(cc3)OCO4)COc2c1","spectrum_id":"CCMSLIB00016225521","spectrum_index":13253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13038677","exact_mass":629.278,"inchikey":"LNEHWFCAUDBGHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":630.286,"smiles":"CCNCc1coc2c1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)cc2","spectrum_id":"CCMSLIB00016225522","spectrum_index":13254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107813-63-8","exact_mass":361.154,"inchikey":"XDPLTERFGJAMRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.162,"smiles":"c1cc(OCCCc2n[nH]nn2)cc(OCc2nc3ccccc3cc2)c1","spectrum_id":"CCMSLIB00016225523","spectrum_index":13255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3380758","exact_mass":384.097,"inchikey":"GNUWMHZBYZTTRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.105,"smiles":"O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCCCC1","spectrum_id":"CCMSLIB00016225524","spectrum_index":13256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162767","exact_mass":468.931,"inchikey":"RJOYQBQWYVEPQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.939,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016225525","spectrum_index":13257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine","exact_mass":296.189,"inchikey":"DTQNEFOKTXXQKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.197,"smiles":"COc1ccccc1CNC1CCCNC1c1ccccc1","spectrum_id":"CCMSLIB00016225526","spectrum_index":13258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ropivacaine","exact_mass":274.204,"inchikey":"ZKMNUMMKYBVTFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.212,"smiles":"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C","spectrum_id":"CCMSLIB00016225527","spectrum_index":13259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefazedone","exact_mass":546.962,"inchikey":"VTLCNEGVSVJLDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.97,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1","spectrum_id":"CCMSLIB00016225528","spectrum_index":13260},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefazedone","exact_mass":546.962,"inchikey":"VTLCNEGVSVJLDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.952,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1","spectrum_id":"CCMSLIB00016225529","spectrum_index":13261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pomisartan","exact_mass":490.238,"inchikey":"SOYCBUUKISWFER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.245,"smiles":"CCc1nc2c(cc(-c3cn4CCCCc4n3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016225530","spectrum_index":13262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufetolol","exact_mass":323.21,"inchikey":"AKLNLVOZXMQGSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.218,"smiles":"CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1","spectrum_id":"CCMSLIB00016225531","spectrum_index":13263},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7X2U66KMP7","exact_mass":393.221,"inchikey":"CQEOXWCXSBFJMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.21,"smiles":"CNC(=O)Cc1cc2c(cc1)ccn2C1CCN(CCc2ccccc2F)CC1","spectrum_id":"CCMSLIB00016225532","spectrum_index":13264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7X2U66KMP7","exact_mass":393.222,"inchikey":"CQEOXWCXSBFJMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.23,"smiles":"CNC(=O)Cc1cc2c(cc1)ccn2C1CCN(CCc2ccccc2F)CC1","spectrum_id":"CCMSLIB00016225533","spectrum_index":13265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzamide Derivative 1","exact_mass":423.229,"inchikey":"KDDVVMDIQCUZDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.237,"smiles":"CCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCC2CCCO2)CC1","spectrum_id":"CCMSLIB00016225534","spectrum_index":13266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160604","exact_mass":394.227,"inchikey":"QMIVSAYLTUKLQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.234,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(C)=O)cc2)CC1","spectrum_id":"CCMSLIB00016225535","spectrum_index":13267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]-","exact_mass":413.178,"inchikey":"PDJFCIIMPPXKEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.186,"smiles":"Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC(C)(C)OC1","spectrum_id":"CCMSLIB00016225536","spectrum_index":13268},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trefentanil","exact_mass":466.25,"inchikey":"RJSCINHYBGMIFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.239,"smiles":"CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1","spectrum_id":"CCMSLIB00016225537","spectrum_index":13269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trefentanil","exact_mass":466.25,"inchikey":"RJSCINHYBGMIFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.258,"smiles":"CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1","spectrum_id":"CCMSLIB00016225538","spectrum_index":13270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vofopitant","exact_mass":432.189,"inchikey":"XILNRORTJVDYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.197,"smiles":"COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016225539","spectrum_index":13271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL127463","exact_mass":401.191,"inchikey":"AESATWJIMVTHFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.199,"smiles":"CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016225540","spectrum_index":13272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-536924","exact_mass":479.172,"inchikey":"ZWVZORIKUNOTCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.18,"smiles":"Cc1c2nc(-c3c(NCC(O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1","spectrum_id":"CCMSLIB00016225541","spectrum_index":13273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1157333","exact_mass":418.19,"inchikey":"PNIUJOQYAGLPHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.198,"smiles":"COc1c(OC2CCCC2)cc(N(Cc2cnccc2)c2cccc(C(=O)O)c2)cc1","spectrum_id":"CCMSLIB00016225542","spectrum_index":13274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8190276","exact_mass":459.168,"inchikey":"MIWZHEUBOPBWQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.176,"smiles":"COc1ccc(C(=O)C(Cc2cc(N(C)C)ccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016225543","spectrum_index":13275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicodicosapent","exact_mass":449.304,"inchikey":"YYQALOWPCKMFDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.312,"smiles":"CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016225544","spectrum_index":13276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Montirelin","exact_mass":408.158,"inchikey":"RSHMQGIMHQPMEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.166,"smiles":"CC1SCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O","spectrum_id":"CCMSLIB00016225545","spectrum_index":13277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etintidine","exact_mass":276.116,"inchikey":"KEDVUOWPLAHMLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.124,"smiles":"C#CCN=C(NC#N)NCCSCc1c(C)[nH]cn1","spectrum_id":"CCMSLIB00016225546","spectrum_index":13278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pamatolol","exact_mass":310.189,"inchikey":"UGENBJKPPGFFAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.197,"smiles":"COC(=O)NCCc1ccc(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016225547","spectrum_index":13279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bunazosin","exact_mass":373.212,"inchikey":"RHLJLALHBZGAFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.22,"smiles":"CCCC(=O)N1CCCN(c2nc3cc(OC)c(OC)cc3c(N)n2)CC1","spectrum_id":"CCMSLIB00016225548","spectrum_index":13280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufetolol","exact_mass":323.21,"inchikey":"AKLNLVOZXMQGSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.218,"smiles":"CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1","spectrum_id":"CCMSLIB00016225549","spectrum_index":13281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160604","exact_mass":394.226,"inchikey":"QMIVSAYLTUKLQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.234,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(C)=O)cc2)CC1","spectrum_id":"CCMSLIB00016225550","spectrum_index":13282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"82900-57-0","exact_mass":340.179,"inchikey":"VUSNBQDZGKZEDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.187,"smiles":"c1ccc(N2CCN(CCCOc3cc4c(cc3)OCO4)CC2)cc1","spectrum_id":"CCMSLIB00016225551","spectrum_index":13283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Osemozotan","exact_mass":343.142,"inchikey":"MEEQBDCQPIZMLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.15,"smiles":"c1ccc2OC(CNCCCOc3cc4c(cc3)OCO4)COc2c1","spectrum_id":"CCMSLIB00016225552","spectrum_index":13284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL127463","exact_mass":401.191,"inchikey":"AESATWJIMVTHFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.199,"smiles":"CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016225553","spectrum_index":13285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13038677","exact_mass":629.28,"inchikey":"LNEHWFCAUDBGHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":630.288,"smiles":"CCNCc1coc2c1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)cc2","spectrum_id":"CCMSLIB00016225554","spectrum_index":13286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3380758","exact_mass":384.096,"inchikey":"GNUWMHZBYZTTRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.104,"smiles":"O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCCCC1","spectrum_id":"CCMSLIB00016225555","spectrum_index":13287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162767","exact_mass":468.931,"inchikey":"RJOYQBQWYVEPQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.939,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016225556","spectrum_index":13288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine","exact_mass":296.189,"inchikey":"DTQNEFOKTXXQKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.197,"smiles":"COc1ccccc1CNC1CCCNC1c1ccccc1","spectrum_id":"CCMSLIB00016225557","spectrum_index":13289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefazedone","exact_mass":546.961,"inchikey":"VTLCNEGVSVJLDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.969,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1","spectrum_id":"CCMSLIB00016225559","spectrum_index":13290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ropivacaine","exact_mass":274.205,"inchikey":"ZKMNUMMKYBVTFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.213,"smiles":"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C","spectrum_id":"CCMSLIB00016225560","spectrum_index":13291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pomisartan","exact_mass":490.237,"inchikey":"SOYCBUUKISWFER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.245,"smiles":"CCc1nc2c(cc(-c3cn4CCCCc4n3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016225561","spectrum_index":13292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7X2U66KMP7","exact_mass":393.222,"inchikey":"CQEOXWCXSBFJMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.23,"smiles":"CNC(=O)Cc1cc2c(cc1)ccn2C1CCN(CCc2ccccc2F)CC1","spectrum_id":"CCMSLIB00016225562","spectrum_index":13293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]-","exact_mass":413.178,"inchikey":"PDJFCIIMPPXKEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.186,"smiles":"Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC(C)(C)OC1","spectrum_id":"CCMSLIB00016225563","spectrum_index":13294},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trefentanil","exact_mass":466.249,"inchikey":"RJSCINHYBGMIFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.239,"smiles":"CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1","spectrum_id":"CCMSLIB00016225564","spectrum_index":13295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trefentanil","exact_mass":466.249,"inchikey":"RJSCINHYBGMIFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.257,"smiles":"CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1","spectrum_id":"CCMSLIB00016225565","spectrum_index":13296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vofopitant","exact_mass":432.189,"inchikey":"XILNRORTJVDYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.197,"smiles":"COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016225566","spectrum_index":13297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-536924","exact_mass":479.173,"inchikey":"ZWVZORIKUNOTCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.18,"smiles":"Cc1c2nc(-c3c(NCC(O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1","spectrum_id":"CCMSLIB00016225567","spectrum_index":13298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107813-63-8","exact_mass":361.154,"inchikey":"XDPLTERFGJAMRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.162,"smiles":"c1cc(OCCCc2n[nH]nn2)cc(OCc2nc3ccccc3cc2)c1","spectrum_id":"CCMSLIB00016225569","spectrum_index":13299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8190276","exact_mass":459.168,"inchikey":"MIWZHEUBOPBWQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.176,"smiles":"COc1ccc(C(=O)C(Cc2cc(N(C)C)ccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016225570","spectrum_index":13300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicodicosapent","exact_mass":449.305,"inchikey":"YYQALOWPCKMFDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.312,"smiles":"CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016225571","spectrum_index":13301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anisperimus","exact_mass":401.311,"inchikey":"PZDPVSFZTKORSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.319,"smiles":"CC(N)CCNCCCCNC(=O)OCC(=O)NCCCCCCN=C(N)N","spectrum_id":"CCMSLIB00016225573","spectrum_index":13302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Montirelin","exact_mass":408.158,"inchikey":"RSHMQGIMHQPMEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.166,"smiles":"CC1SCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O","spectrum_id":"CCMSLIB00016225574","spectrum_index":13303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pamatolol","exact_mass":310.19,"inchikey":"UGENBJKPPGFFAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.198,"smiles":"COC(=O)NCCc1ccc(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016225575","spectrum_index":13304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bunazosin","exact_mass":373.212,"inchikey":"RHLJLALHBZGAFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.22,"smiles":"CCCC(=O)N1CCCN(c2nc3cc(OC)c(OC)cc3c(N)n2)CC1","spectrum_id":"CCMSLIB00016225576","spectrum_index":13305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"82900-57-0","exact_mass":340.179,"inchikey":"VUSNBQDZGKZEDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.187,"smiles":"c1ccc(N2CCN(CCCOc3cc4c(cc3)OCO4)CC2)cc1","spectrum_id":"CCMSLIB00016225577","spectrum_index":13306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Osemozotan","exact_mass":343.143,"inchikey":"MEEQBDCQPIZMLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.15,"smiles":"c1ccc2OC(CNCCCOc3cc4c(cc3)OCO4)COc2c1","spectrum_id":"CCMSLIB00016225578","spectrum_index":13307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL127463","exact_mass":401.191,"inchikey":"AESATWJIMVTHFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.199,"smiles":"CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016225579","spectrum_index":13308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13038677","exact_mass":629.277,"inchikey":"LNEHWFCAUDBGHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":630.285,"smiles":"CCNCc1coc2c1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)cc2","spectrum_id":"CCMSLIB00016225580","spectrum_index":13309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"107813-63-8","exact_mass":361.155,"inchikey":"XDPLTERFGJAMRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.163,"smiles":"c1cc(OCCCc2n[nH]nn2)cc(OCc2nc3ccccc3cc2)c1","spectrum_id":"CCMSLIB00016225581","spectrum_index":13310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162767","exact_mass":468.931,"inchikey":"RJOYQBQWYVEPQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.939,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cccc2ccccc12","spectrum_id":"CCMSLIB00016225582","spectrum_index":13311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etintidine","exact_mass":276.116,"inchikey":"KEDVUOWPLAHMLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.124,"smiles":"C#CCN=C(NC#N)NCCSCc1c(C)[nH]cn1","spectrum_id":"CCMSLIB00016225583","spectrum_index":13312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine","exact_mass":296.189,"inchikey":"DTQNEFOKTXXQKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.197,"smiles":"COc1ccccc1CNC1CCCNC1c1ccccc1","spectrum_id":"CCMSLIB00016225584","spectrum_index":13313},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefazedone","exact_mass":546.96,"inchikey":"VTLCNEGVSVJLDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.95,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1","spectrum_id":"CCMSLIB00016225585","spectrum_index":13314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefazedone","exact_mass":546.96,"inchikey":"VTLCNEGVSVJLDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.968,"smiles":"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1","spectrum_id":"CCMSLIB00016225586","spectrum_index":13315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ropivacaine","exact_mass":274.205,"inchikey":"ZKMNUMMKYBVTFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.212,"smiles":"CCCN1CCCCC1C(=O)Nc1c(C)cccc1C","spectrum_id":"CCMSLIB00016225587","spectrum_index":13316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pomisartan","exact_mass":490.237,"inchikey":"SOYCBUUKISWFER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.245,"smiles":"CCc1nc2c(cc(-c3cn4CCCCc4n3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016225588","spectrum_index":13317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufetolol","exact_mass":323.21,"inchikey":"AKLNLVOZXMQGSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.218,"smiles":"CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1","spectrum_id":"CCMSLIB00016225589","spectrum_index":13318},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bufetolol","exact_mass":323.21,"inchikey":"AKLNLVOZXMQGSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.2,"smiles":"CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1","spectrum_id":"CCMSLIB00016225590","spectrum_index":13319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7X2U66KMP7","exact_mass":393.222,"inchikey":"CQEOXWCXSBFJMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.23,"smiles":"CNC(=O)Cc1cc2c(cc1)ccn2C1CCN(CCc2ccccc2F)CC1","spectrum_id":"CCMSLIB00016225591","spectrum_index":13320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160604","exact_mass":394.225,"inchikey":"QMIVSAYLTUKLQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.233,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(C)=O)cc2)CC1","spectrum_id":"CCMSLIB00016225592","spectrum_index":13321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]-","exact_mass":413.178,"inchikey":"PDJFCIIMPPXKEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.186,"smiles":"Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC(C)(C)OC1","spectrum_id":"CCMSLIB00016225594","spectrum_index":13322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trefentanil","exact_mass":466.249,"inchikey":"RJSCINHYBGMIFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.257,"smiles":"CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1","spectrum_id":"CCMSLIB00016225595","spectrum_index":13323},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trefentanil","exact_mass":466.249,"inchikey":"RJSCINHYBGMIFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.239,"smiles":"CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1","spectrum_id":"CCMSLIB00016225596","spectrum_index":13324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vofopitant","exact_mass":432.189,"inchikey":"XILNRORTJVDYRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.197,"smiles":"COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016225597","spectrum_index":13325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-536924","exact_mass":479.172,"inchikey":"ZWVZORIKUNOTCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.18,"smiles":"Cc1c2nc(-c3c(NCC(O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1","spectrum_id":"CCMSLIB00016225598","spectrum_index":13326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8190276","exact_mass":459.169,"inchikey":"MIWZHEUBOPBWQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.177,"smiles":"COc1ccc(C(=O)C(Cc2cc(N(C)C)ccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1","spectrum_id":"CCMSLIB00016225599","spectrum_index":13327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3380758","exact_mass":384.097,"inchikey":"GNUWMHZBYZTTRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.105,"smiles":"O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCCCC1","spectrum_id":"CCMSLIB00016225600","spectrum_index":13328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicodicosapent","exact_mass":449.304,"inchikey":"YYQALOWPCKMFDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.312,"smiles":"CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1cnccc1","spectrum_id":"CCMSLIB00016225601","spectrum_index":13329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befunolol","exact_mass":291.147,"inchikey":"ZPQPDBIHYCBNIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.155,"smiles":"CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1","spectrum_id":"CCMSLIB00016225603","spectrum_index":13330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Casokefamide","exact_mass":632.298,"inchikey":"XDRHVZLDLNGKLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.306,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O","spectrum_id":"CCMSLIB00016225604","spectrum_index":13331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-4190","exact_mass":458.05,"inchikey":"YBTGTVGEKMZEQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.058,"smiles":"COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1","spectrum_id":"CCMSLIB00016225605","spectrum_index":13332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Medibazine","exact_mass":386.2,"inchikey":"ORAUEDBBTFLQSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.207,"smiles":"c1ccc(C(c2ccccc2)N2CCN(Cc3cc4c(cc3)OCO4)CC2)cc1","spectrum_id":"CCMSLIB00016225606","spectrum_index":13333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-SFQ6J6N9F3","exact_mass":400.122,"inchikey":"SUCZRVASFXLXDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.13,"smiles":"CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1","spectrum_id":"CCMSLIB00016225607","spectrum_index":13334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tosufloxacin","exact_mass":404.11,"inchikey":"WUWFMDMBOJLQIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.118,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1","spectrum_id":"CCMSLIB00016225608","spectrum_index":13335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"919482-44-3","exact_mass":425.268,"inchikey":"DTAPURRKADLRKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.276,"smiles":"O=c1n(CC(O)CO)c2ccccc2n1C1CCN(CC2C3CCC(C3)C23CC3)CC1","spectrum_id":"CCMSLIB00016225609","spectrum_index":13336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emakalim","exact_mass":296.116,"inchikey":"MMSFHQSHXRMPLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.124,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(n2ccccc2=O)C1O","spectrum_id":"CCMSLIB00016225610","spectrum_index":13337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ici 147798","exact_mass":515.204,"inchikey":"GUMKBOVHSJWJQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.212,"smiles":"CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016225611","spectrum_index":13338},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ici 147798","exact_mass":515.204,"inchikey":"GUMKBOVHSJWJQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.194,"smiles":"CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016225612","spectrum_index":13339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol acetate","exact_mass":442.148,"inchikey":"OXAUOBQMCDIVPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.156,"smiles":"CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225613","spectrum_index":13340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triflubazam","exact_mass":334.093,"inchikey":"DMNPCIKBNDKNTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.101,"smiles":"CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(C(F)(F)F)c2","spectrum_id":"CCMSLIB00016225614","spectrum_index":13341},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.255,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016225615","spectrum_index":13342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.273,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016225616","spectrum_index":13343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cevoglitazar","exact_mass":558.107,"inchikey":"KVVODNUBDFULSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.115,"smiles":"Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1","spectrum_id":"CCMSLIB00016225617","spectrum_index":13344},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cevoglitazar","exact_mass":558.107,"inchikey":"KVVODNUBDFULSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.097,"smiles":"Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1","spectrum_id":"CCMSLIB00016225618","spectrum_index":13345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pagoclone","exact_mass":407.14,"inchikey":"HIUPRQPBWVEQJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.147,"smiles":"CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016225619","spectrum_index":13346},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pagoclone","exact_mass":407.14,"inchikey":"HIUPRQPBWVEQJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.129,"smiles":"CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016225620","spectrum_index":13347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befunolol","exact_mass":291.147,"inchikey":"ZPQPDBIHYCBNIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.155,"smiles":"CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1","spectrum_id":"CCMSLIB00016225621","spectrum_index":13348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Casokefamide","exact_mass":632.296,"inchikey":"XDRHVZLDLNGKLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.304,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O","spectrum_id":"CCMSLIB00016225622","spectrum_index":13349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-4190","exact_mass":458.05,"inchikey":"YBTGTVGEKMZEQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.058,"smiles":"COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1","spectrum_id":"CCMSLIB00016225623","spectrum_index":13350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Medibazine","exact_mass":386.2,"inchikey":"ORAUEDBBTFLQSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.208,"smiles":"c1ccc(C(c2ccccc2)N2CCN(Cc3cc4c(cc3)OCO4)CC2)cc1","spectrum_id":"CCMSLIB00016225624","spectrum_index":13351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-SFQ6J6N9F3","exact_mass":400.123,"inchikey":"SUCZRVASFXLXDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.13,"smiles":"CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1","spectrum_id":"CCMSLIB00016225625","spectrum_index":13352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tosufloxacin","exact_mass":404.11,"inchikey":"WUWFMDMBOJLQIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.117,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1","spectrum_id":"CCMSLIB00016225626","spectrum_index":13353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"919482-44-3","exact_mass":425.268,"inchikey":"DTAPURRKADLRKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.276,"smiles":"O=c1n(CC(O)CO)c2ccccc2n1C1CCN(CC2C3CCC(C3)C23CC3)CC1","spectrum_id":"CCMSLIB00016225627","spectrum_index":13354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emakalim","exact_mass":296.116,"inchikey":"MMSFHQSHXRMPLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.124,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(n2ccccc2=O)C1O","spectrum_id":"CCMSLIB00016225628","spectrum_index":13355},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ici 147798","exact_mass":515.205,"inchikey":"GUMKBOVHSJWJQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.195,"smiles":"CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016225629","spectrum_index":13356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ici 147798","exact_mass":515.205,"inchikey":"GUMKBOVHSJWJQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.213,"smiles":"CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016225630","spectrum_index":13357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methylprednisolone","exact_mass":374.21,"inchikey":"VHRSUDSXCMQTMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.217,"smiles":"CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016225631","spectrum_index":13358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol acetate","exact_mass":442.148,"inchikey":"OXAUOBQMCDIVPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.156,"smiles":"CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225633","spectrum_index":13359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triflubazam","exact_mass":334.093,"inchikey":"DMNPCIKBNDKNTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.101,"smiles":"CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(C(F)(F)F)c2","spectrum_id":"CCMSLIB00016225634","spectrum_index":13360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.274,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016225635","spectrum_index":13361},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.264,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.254,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016225636","spectrum_index":13362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cevoglitazar","exact_mass":558.108,"inchikey":"KVVODNUBDFULSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.116,"smiles":"Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1","spectrum_id":"CCMSLIB00016225637","spectrum_index":13363},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cevoglitazar","exact_mass":558.108,"inchikey":"KVVODNUBDFULSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.098,"smiles":"Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1","spectrum_id":"CCMSLIB00016225638","spectrum_index":13364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pagoclone","exact_mass":407.14,"inchikey":"HIUPRQPBWVEQJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.148,"smiles":"CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016225639","spectrum_index":13365},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pagoclone","exact_mass":407.14,"inchikey":"HIUPRQPBWVEQJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.13,"smiles":"CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016225640","spectrum_index":13366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Casokefamide","exact_mass":632.295,"inchikey":"XDRHVZLDLNGKLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.303,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O","spectrum_id":"CCMSLIB00016225641","spectrum_index":13367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZD-4190","exact_mass":458.05,"inchikey":"YBTGTVGEKMZEQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.058,"smiles":"COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1","spectrum_id":"CCMSLIB00016225642","spectrum_index":13368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Medibazine","exact_mass":386.2,"inchikey":"ORAUEDBBTFLQSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.208,"smiles":"c1ccc(C(c2ccccc2)N2CCN(Cc3cc4c(cc3)OCO4)CC2)cc1","spectrum_id":"CCMSLIB00016225643","spectrum_index":13369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-SFQ6J6N9F3","exact_mass":400.122,"inchikey":"SUCZRVASFXLXDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.13,"smiles":"CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1","spectrum_id":"CCMSLIB00016225644","spectrum_index":13370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Befunolol","exact_mass":291.147,"inchikey":"ZPQPDBIHYCBNIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.155,"smiles":"CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1","spectrum_id":"CCMSLIB00016225645","spectrum_index":13371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tosufloxacin","exact_mass":404.11,"inchikey":"WUWFMDMBOJLQIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.118,"smiles":"NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1","spectrum_id":"CCMSLIB00016225646","spectrum_index":13372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"919482-44-3","exact_mass":425.268,"inchikey":"DTAPURRKADLRKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.276,"smiles":"O=c1n(CC(O)CO)c2ccccc2n1C1CCN(CC2C3CCC(C3)C23CC3)CC1","spectrum_id":"CCMSLIB00016225647","spectrum_index":13373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emakalim","exact_mass":296.116,"inchikey":"MMSFHQSHXRMPLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.124,"smiles":"CC1(C)Oc2c(cc(C#N)cc2)C(n2ccccc2=O)C1O","spectrum_id":"CCMSLIB00016225648","spectrum_index":13374},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ici 147798","exact_mass":515.205,"inchikey":"GUMKBOVHSJWJQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.194,"smiles":"CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016225650","spectrum_index":13375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ici 147798","exact_mass":515.205,"inchikey":"GUMKBOVHSJWJQS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.212,"smiles":"CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12","spectrum_id":"CCMSLIB00016225651","spectrum_index":13376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methylprednisolone","exact_mass":374.21,"inchikey":"VHRSUDSXCMQTMA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.217,"smiles":"CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016225652","spectrum_index":13377},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol acetate","exact_mass":442.148,"inchikey":"OXAUOBQMCDIVPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.138,"smiles":"CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225653","spectrum_index":13378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zuclopenthixol acetate","exact_mass":442.148,"inchikey":"OXAUOBQMCDIVPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.156,"smiles":"CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225654","spectrum_index":13379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triflubazam","exact_mass":334.093,"inchikey":"DMNPCIKBNDKNTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.101,"smiles":"CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(C(F)(F)F)c2","spectrum_id":"CCMSLIB00016225655","spectrum_index":13380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.274,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016225656","spectrum_index":13381},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epothilone B","exact_mass":507.266,"inchikey":"QXRSDHAAWVKZLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.256,"smiles":"CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1","spectrum_id":"CCMSLIB00016225657","spectrum_index":13382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cevoglitazar","exact_mass":558.107,"inchikey":"KVVODNUBDFULSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.115,"smiles":"Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1","spectrum_id":"CCMSLIB00016225658","spectrum_index":13383},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pagoclone","exact_mass":407.14,"inchikey":"HIUPRQPBWVEQJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.13,"smiles":"CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016225660","spectrum_index":13384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pagoclone","exact_mass":407.14,"inchikey":"HIUPRQPBWVEQJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.148,"smiles":"CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1","spectrum_id":"CCMSLIB00016225661","spectrum_index":13385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mitoxantrone","exact_mass":444.201,"inchikey":"KKZJGLLVHKMTCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.208,"smiles":"O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12","spectrum_id":"CCMSLIB00016225662","spectrum_index":13386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolycaine","exact_mass":278.163,"inchikey":"UDKICLZCJWQTLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.171,"smiles":"CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC","spectrum_id":"CCMSLIB00016225663","spectrum_index":13387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zolpidem","exact_mass":307.169,"inchikey":"ZAFYATHCZYHLPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.177,"smiles":"Cc1ccc(-c2c(CC(=O)N(C)C)n3cc(C)ccc3n2)cc1","spectrum_id":"CCMSLIB00016225664","spectrum_index":13388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACEPROMAZINE","exact_mass":326.146,"inchikey":"NOSIYYJFMPDDSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.154,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C","spectrum_id":"CCMSLIB00016225665","spectrum_index":13389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipenoxazone","exact_mass":358.262,"inchikey":"DQNMZSIJHFEYTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.27,"smiles":"CC(C)CC1C(c2ccccc2)OC(=O)N1CCCN1CCCCCC1","spectrum_id":"CCMSLIB00016225666","spectrum_index":13390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexetozoline","exact_mass":284.12,"inchikey":"ZCKKHYXUQFTBIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.128,"smiles":"CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C","spectrum_id":"CCMSLIB00016225667","spectrum_index":13391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iohexol","exact_mass":820.879,"inchikey":"NTHXOOBQLCIOLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":821.886,"smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016225668","spectrum_index":13392},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iohexol","exact_mass":820.877,"inchikey":"NTHXOOBQLCIOLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":843.867,"smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016225669","spectrum_index":13393},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AIT-34","exact_mass":332.16,"inchikey":"FBVDVFULNXWYRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.149,"smiles":"O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O","spectrum_id":"CCMSLIB00016225670","spectrum_index":13394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AIT-34","exact_mass":332.16,"inchikey":"FBVDVFULNXWYRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.168,"smiles":"O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O","spectrum_id":"CCMSLIB00016225671","spectrum_index":13395},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AIT-34","exact_mass":332.16,"inchikey":"FBVDVFULNXWYRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.123,"smiles":"O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O","spectrum_id":"CCMSLIB00016225672","spectrum_index":13396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lanopepden","exact_mass":479.266,"inchikey":"SWHNZGMQMGFQGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.273,"smiles":"Cc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOCC3C2)n1","spectrum_id":"CCMSLIB00016225673","spectrum_index":13397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"156743-65-6","exact_mass":308.152,"inchikey":"RPYWXZCFYPVCNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.16,"smiles":"COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1","spectrum_id":"CCMSLIB00016225674","spectrum_index":13398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-E40O9G0MM3","exact_mass":610.232,"inchikey":"QUAJHCSLZMRTTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.24,"smiles":"CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1","spectrum_id":"CCMSLIB00016225675","spectrum_index":13399},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-E40O9G0MM3","exact_mass":610.232,"inchikey":"QUAJHCSLZMRTTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.222,"smiles":"CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1","spectrum_id":"CCMSLIB00016225676","spectrum_index":13400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacritinib","exact_mass":472.248,"inchikey":"HWXVIOGONBBTBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.256,"smiles":"C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1","spectrum_id":"CCMSLIB00016225677","spectrum_index":13401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alprazolam","exact_mass":308.082,"inchikey":"VREFGVBLTWBCJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.09,"smiles":"Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n12","spectrum_id":"CCMSLIB00016225678","spectrum_index":13402},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alprazolam","exact_mass":308.082,"inchikey":"VREFGVBLTWBCJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.072,"smiles":"Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n12","spectrum_id":"CCMSLIB00016225679","spectrum_index":13403},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC332","exact_mass":511.106,"inchikey":"QLMUZSLBFZSJFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.096,"smiles":"O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225680","spectrum_index":13404},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC332","exact_mass":511.106,"inchikey":"QLMUZSLBFZSJFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.07,"smiles":"O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225681","spectrum_index":13405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC332","exact_mass":511.106,"inchikey":"QLMUZSLBFZSJFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.114,"smiles":"O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225682","spectrum_index":13406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMBELIN","exact_mass":294.183,"inchikey":"IRSFLDGTOHBADP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.191,"smiles":"CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O","spectrum_id":"CCMSLIB00016225683","spectrum_index":13407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Androisoxazole","exact_mass":329.235,"inchikey":"NSYTUNFHWYMMHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.243,"smiles":"CC12Cc3conc3CC1CCC1C2CCC2(C)C1CCC2(C)O","spectrum_id":"CCMSLIB00016225684","spectrum_index":13408},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY1217389","exact_mass":561.181,"inchikey":"WNEILUNVMHVMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.171,"smiles":"COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016225685","spectrum_index":13409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY1217389","exact_mass":561.181,"inchikey":"WNEILUNVMHVMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.189,"smiles":"COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016225686","spectrum_index":13410},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AG-041R","exact_mass":544.268,"inchikey":"KOLPMNSDISYEBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.258,"smiles":"CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC","spectrum_id":"CCMSLIB00016225687","spectrum_index":13411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AG-041R","exact_mass":544.268,"inchikey":"KOLPMNSDISYEBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.276,"smiles":"CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC","spectrum_id":"CCMSLIB00016225688","spectrum_index":13412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIMEXOLONE","exact_mass":370.25,"inchikey":"QTTRZHGPGKRAFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.258,"smiles":"CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016225689","spectrum_index":13413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL156264","exact_mass":520.096,"inchikey":"NMOHILMYXVQGHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.104,"smiles":"CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016225691","spectrum_index":13414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolycaine","exact_mass":278.163,"inchikey":"UDKICLZCJWQTLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.171,"smiles":"CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC","spectrum_id":"CCMSLIB00016225692","spectrum_index":13415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zolpidem","exact_mass":307.169,"inchikey":"ZAFYATHCZYHLPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.177,"smiles":"Cc1ccc(-c2c(CC(=O)N(C)C)n3cc(C)ccc3n2)cc1","spectrum_id":"CCMSLIB00016225693","spectrum_index":13416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACEPROMAZINE","exact_mass":326.146,"inchikey":"NOSIYYJFMPDDSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.154,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C","spectrum_id":"CCMSLIB00016225694","spectrum_index":13417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipenoxazone","exact_mass":358.262,"inchikey":"DQNMZSIJHFEYTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.27,"smiles":"CC(C)CC1C(c2ccccc2)OC(=O)N1CCCN1CCCCCC1","spectrum_id":"CCMSLIB00016225695","spectrum_index":13418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMBELIN","exact_mass":294.183,"inchikey":"IRSFLDGTOHBADP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.191,"smiles":"CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O","spectrum_id":"CCMSLIB00016225696","spectrum_index":13419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iohexol","exact_mass":820.874,"inchikey":"NTHXOOBQLCIOLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":821.882,"smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016225697","spectrum_index":13420},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iohexol","exact_mass":820.874,"inchikey":"NTHXOOBQLCIOLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":843.864,"smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016225698","spectrum_index":13421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AIT-34","exact_mass":332.159,"inchikey":"FBVDVFULNXWYRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.167,"smiles":"O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O","spectrum_id":"CCMSLIB00016225700","spectrum_index":13422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lanopepden","exact_mass":479.267,"inchikey":"SWHNZGMQMGFQGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.274,"smiles":"Cc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOCC3C2)n1","spectrum_id":"CCMSLIB00016225701","spectrum_index":13423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"156743-65-6","exact_mass":308.153,"inchikey":"RPYWXZCFYPVCNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.161,"smiles":"COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1","spectrum_id":"CCMSLIB00016225702","spectrum_index":13424},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-E40O9G0MM3","exact_mass":610.232,"inchikey":"QUAJHCSLZMRTTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.222,"smiles":"CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1","spectrum_id":"CCMSLIB00016225703","spectrum_index":13425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-E40O9G0MM3","exact_mass":610.232,"inchikey":"QUAJHCSLZMRTTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.24,"smiles":"CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1","spectrum_id":"CCMSLIB00016225704","spectrum_index":13426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacritinib","exact_mass":472.248,"inchikey":"HWXVIOGONBBTBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.256,"smiles":"C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1","spectrum_id":"CCMSLIB00016225705","spectrum_index":13427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CMI-977","exact_mass":322.133,"inchikey":"YANONWCPCKIWEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.141,"smiles":"NC(=O)N(O)CCC#CC1CCC(COc2ccc(F)cc2)O1","spectrum_id":"CCMSLIB00016225706","spectrum_index":13428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alprazolam","exact_mass":308.083,"inchikey":"VREFGVBLTWBCJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.091,"smiles":"Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n12","spectrum_id":"CCMSLIB00016225707","spectrum_index":13429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC332","exact_mass":511.108,"inchikey":"QLMUZSLBFZSJFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.116,"smiles":"O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225708","spectrum_index":13430},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC332","exact_mass":511.108,"inchikey":"QLMUZSLBFZSJFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.097,"smiles":"O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225709","spectrum_index":13431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY1217389","exact_mass":561.181,"inchikey":"WNEILUNVMHVMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.189,"smiles":"COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016225710","spectrum_index":13432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Androisoxazole","exact_mass":329.236,"inchikey":"NSYTUNFHWYMMHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.244,"smiles":"CC12Cc3conc3CC1CCC1C2CCC2(C)C1CCC2(C)O","spectrum_id":"CCMSLIB00016225712","spectrum_index":13433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIMEXOLONE","exact_mass":370.25,"inchikey":"QTTRZHGPGKRAFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.258,"smiles":"CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016225713","spectrum_index":13434},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIMEXOLONE","exact_mass":370.25,"inchikey":"QTTRZHGPGKRAFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.248,"smiles":"CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016225714","spectrum_index":13435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL156264","exact_mass":520.095,"inchikey":"NMOHILMYXVQGHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.103,"smiles":"CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016225715","spectrum_index":13436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AG-041R","exact_mass":544.279,"inchikey":"KOLPMNSDISYEBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.287,"smiles":"CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC","spectrum_id":"CCMSLIB00016225716","spectrum_index":13437},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AG-041R","exact_mass":544.279,"inchikey":"KOLPMNSDISYEBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.269,"smiles":"CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC","spectrum_id":"CCMSLIB00016225717","spectrum_index":13438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolycaine","exact_mass":278.163,"inchikey":"UDKICLZCJWQTLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.171,"smiles":"CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC","spectrum_id":"CCMSLIB00016225718","spectrum_index":13439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"zolpidem","exact_mass":307.169,"inchikey":"ZAFYATHCZYHLPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.176,"smiles":"Cc1ccc(-c2c(CC(=O)N(C)C)n3cc(C)ccc3n2)cc1","spectrum_id":"CCMSLIB00016225719","spectrum_index":13440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACEPROMAZINE","exact_mass":326.146,"inchikey":"NOSIYYJFMPDDSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.154,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C","spectrum_id":"CCMSLIB00016225720","spectrum_index":13441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ipenoxazone","exact_mass":358.263,"inchikey":"DQNMZSIJHFEYTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.271,"smiles":"CC(C)CC1C(c2ccccc2)OC(=O)N1CCCN1CCCCCC1","spectrum_id":"CCMSLIB00016225721","spectrum_index":13442},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iohexol","exact_mass":820.878,"inchikey":"NTHXOOBQLCIOLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":843.868,"smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016225723","spectrum_index":13443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iohexol","exact_mass":820.878,"inchikey":"NTHXOOBQLCIOLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":821.886,"smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016225724","spectrum_index":13444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AIT-34","exact_mass":332.16,"inchikey":"FBVDVFULNXWYRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.168,"smiles":"O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O","spectrum_id":"CCMSLIB00016225725","spectrum_index":13445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lanopepden","exact_mass":479.266,"inchikey":"SWHNZGMQMGFQGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.274,"smiles":"Cc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOCC3C2)n1","spectrum_id":"CCMSLIB00016225727","spectrum_index":13446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"156743-65-6","exact_mass":308.153,"inchikey":"RPYWXZCFYPVCNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.161,"smiles":"COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1","spectrum_id":"CCMSLIB00016225728","spectrum_index":13447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-E40O9G0MM3","exact_mass":610.233,"inchikey":"QUAJHCSLZMRTTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.241,"smiles":"CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1","spectrum_id":"CCMSLIB00016225729","spectrum_index":13448},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-E40O9G0MM3","exact_mass":610.233,"inchikey":"QUAJHCSLZMRTTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.223,"smiles":"CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1","spectrum_id":"CCMSLIB00016225730","spectrum_index":13449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pacritinib","exact_mass":472.247,"inchikey":"HWXVIOGONBBTBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.255,"smiles":"C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1","spectrum_id":"CCMSLIB00016225731","spectrum_index":13450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CMI-977","exact_mass":322.133,"inchikey":"YANONWCPCKIWEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.141,"smiles":"NC(=O)N(O)CCC#CC1CCC(COc2ccc(F)cc2)O1","spectrum_id":"CCMSLIB00016225732","spectrum_index":13451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alprazolam","exact_mass":308.083,"inchikey":"VREFGVBLTWBCJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.091,"smiles":"Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n12","spectrum_id":"CCMSLIB00016225733","spectrum_index":13452},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC332","exact_mass":511.107,"inchikey":"QLMUZSLBFZSJFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.097,"smiles":"O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225734","spectrum_index":13453},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC332","exact_mass":511.107,"inchikey":"QLMUZSLBFZSJFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.071,"smiles":"O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225735","spectrum_index":13454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC332","exact_mass":511.107,"inchikey":"QLMUZSLBFZSJFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.115,"smiles":"O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016225736","spectrum_index":13455},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY1217389","exact_mass":561.18,"inchikey":"WNEILUNVMHVMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.17,"smiles":"COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016225737","spectrum_index":13456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY1217389","exact_mass":561.18,"inchikey":"WNEILUNVMHVMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.188,"smiles":"COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00016225738","spectrum_index":13457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Androisoxazole","exact_mass":329.236,"inchikey":"NSYTUNFHWYMMHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.244,"smiles":"CC12Cc3conc3CC1CCC1C2CCC2(C)C1CCC2(C)O","spectrum_id":"CCMSLIB00016225739","spectrum_index":13458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIMEXOLONE","exact_mass":370.251,"inchikey":"QTTRZHGPGKRAFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.259,"smiles":"CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016225740","spectrum_index":13459},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIMEXOLONE","exact_mass":370.251,"inchikey":"QTTRZHGPGKRAFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.248,"smiles":"CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00016225741","spectrum_index":13460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL156264","exact_mass":520.095,"inchikey":"NMOHILMYXVQGHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.102,"smiles":"CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1","spectrum_id":"CCMSLIB00016225742","spectrum_index":13461},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AG-041R","exact_mass":544.278,"inchikey":"KOLPMNSDISYEBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.268,"smiles":"CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC","spectrum_id":"CCMSLIB00016225743","spectrum_index":13462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AG-041R","exact_mass":544.278,"inchikey":"KOLPMNSDISYEBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.286,"smiles":"CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC","spectrum_id":"CCMSLIB00016225744","spectrum_index":13463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gidazepam","exact_mass":386.038,"inchikey":"XLGCMZLSEXRBSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.045,"smiles":"NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2","spectrum_id":"CCMSLIB00016225745","spectrum_index":13464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loperamide","exact_mass":476.223,"inchikey":"RDOIQAHITMMDAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.231,"smiles":"CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225746","spectrum_index":13465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Umbralisib","exact_mass":571.184,"inchikey":"IUVCFHHAEHNCFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.192,"smiles":"CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1","spectrum_id":"CCMSLIB00016225747","spectrum_index":13466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163173","exact_mass":552.227,"inchikey":"FVVUEBHGKPZRDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.235,"smiles":"CCOCCn1nc(C(=O)NS(=O)(=O)c2ccc(C)cc2)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2","spectrum_id":"CCMSLIB00016225748","spectrum_index":13467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163048","exact_mass":338.032,"inchikey":"GOUBPPJQJBSBIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.039,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cscn2)c1","spectrum_id":"CCMSLIB00016225749","spectrum_index":13468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DU 1777","exact_mass":531.269,"inchikey":"NDXIQTFRXMWLEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.277,"smiles":"NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016225750","spectrum_index":13469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vatinoxan","exact_mass":418.167,"inchikey":"GTBKISRCRQUFNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.175,"smiles":"CS(=O)(=O)NCCN1C(=O)NCC12CCN1CCc3c(oc4ccccc34)C1C2","spectrum_id":"CCMSLIB00016225751","spectrum_index":13470},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vatinoxan","exact_mass":418.167,"inchikey":"GTBKISRCRQUFNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.157,"smiles":"CS(=O)(=O)NCCN1C(=O)NCC12CCN1CCc3c(oc4ccccc34)C1C2","spectrum_id":"CCMSLIB00016225752","spectrum_index":13471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2886721","exact_mass":390.096,"inchikey":"NIDRNVHMMDAAIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.104,"smiles":"NC1=NC2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COCC2CS1","spectrum_id":"CCMSLIB00016225754","spectrum_index":13472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icopezil","exact_mass":375.195,"inchikey":"MTCMTKNMZCPKLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.202,"smiles":"O=C1Cc2cc3c(cc2N1)onc3CCC1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016225755","spectrum_index":13473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verubecestat","exact_mass":409.102,"inchikey":"YHYKUSGACIYRML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.11,"smiles":"CN1C(N)=NC(C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O","spectrum_id":"CCMSLIB00016225756","spectrum_index":13474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BACE1-IN-1","exact_mass":389.11,"inchikey":"DVMUZHLUMHPCGZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.118,"smiles":"CC1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)N=C(N)OCC1(F)F","spectrum_id":"CCMSLIB00016225757","spectrum_index":13475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piperilate","exact_mass":339.184,"inchikey":"RZWPJFMNFATBEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.191,"smiles":"O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225758","spectrum_index":13476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinacillin","exact_mass":416.078,"inchikey":"GPMSLJIYNWBYEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.086,"smiles":"CC1(C)SC2C(NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016225759","spectrum_index":13477},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinacillin","exact_mass":416.078,"inchikey":"GPMSLJIYNWBYEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.068,"smiles":"CC1(C)SC2C(NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016225760","spectrum_index":13478},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benorilate","exact_mass":313.095,"inchikey":"FEJKLNWAOXSSNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.085,"smiles":"CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016225761","spectrum_index":13479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alinastine","exact_mass":433.309,"inchikey":"NPWTVYBPSXCRPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.317,"smiles":"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C)cc3)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016225762","spectrum_index":13480},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clazosentan","exact_mass":577.149,"inchikey":"LFWCJABOXHSRGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":600.139,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO","spectrum_id":"CCMSLIB00016225763","spectrum_index":13481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clazosentan","exact_mass":577.15,"inchikey":"LFWCJABOXHSRGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.157,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO","spectrum_id":"CCMSLIB00016225764","spectrum_index":13482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL904386","exact_mass":558.214,"inchikey":"BRWUCTKMCKZTRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.221,"smiles":"O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016225765","spectrum_index":13483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL276283","exact_mass":479.107,"inchikey":"XZUXWKRYXZVLTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.115,"smiles":"O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225766","spectrum_index":13484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piperilate","exact_mass":339.184,"inchikey":"RZWPJFMNFATBEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.192,"smiles":"O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225767","spectrum_index":13485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gidazepam","exact_mass":386.038,"inchikey":"XLGCMZLSEXRBSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.046,"smiles":"NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2","spectrum_id":"CCMSLIB00016225768","spectrum_index":13486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loperamide","exact_mass":476.224,"inchikey":"RDOIQAHITMMDAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.231,"smiles":"CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225769","spectrum_index":13487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Umbralisib","exact_mass":571.183,"inchikey":"IUVCFHHAEHNCFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.191,"smiles":"CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1","spectrum_id":"CCMSLIB00016225770","spectrum_index":13488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163048","exact_mass":338.031,"inchikey":"GOUBPPJQJBSBIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.039,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cscn2)c1","spectrum_id":"CCMSLIB00016225771","spectrum_index":13489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DU 1777","exact_mass":531.269,"inchikey":"NDXIQTFRXMWLEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.277,"smiles":"NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016225772","spectrum_index":13490},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DU 1777","exact_mass":531.269,"inchikey":"NDXIQTFRXMWLEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.259,"smiles":"NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016225773","spectrum_index":13491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vatinoxan","exact_mass":418.168,"inchikey":"GTBKISRCRQUFNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.176,"smiles":"CS(=O)(=O)NCCN1C(=O)NCC12CCN1CCc3c(oc4ccccc34)C1C2","spectrum_id":"CCMSLIB00016225774","spectrum_index":13492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2886721","exact_mass":390.097,"inchikey":"NIDRNVHMMDAAIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.105,"smiles":"NC1=NC2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COCC2CS1","spectrum_id":"CCMSLIB00016225776","spectrum_index":13493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icopezil","exact_mass":375.195,"inchikey":"MTCMTKNMZCPKLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.203,"smiles":"O=C1Cc2cc3c(cc2N1)onc3CCC1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016225777","spectrum_index":13494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verubecestat","exact_mass":409.103,"inchikey":"YHYKUSGACIYRML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.111,"smiles":"CN1C(N)=NC(C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O","spectrum_id":"CCMSLIB00016225778","spectrum_index":13495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Plinabulin","exact_mass":336.158,"inchikey":"UNRCMCRRFYFGFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.166,"smiles":"CC(C)(C)c1c(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)nc[nH]1","spectrum_id":"CCMSLIB00016225779","spectrum_index":13496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alinastine","exact_mass":433.309,"inchikey":"NPWTVYBPSXCRPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.317,"smiles":"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C)cc3)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016225780","spectrum_index":13497},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clazosentan","exact_mass":577.149,"inchikey":"LFWCJABOXHSRGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":600.138,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO","spectrum_id":"CCMSLIB00016225781","spectrum_index":13498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clazosentan","exact_mass":577.149,"inchikey":"LFWCJABOXHSRGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.157,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO","spectrum_id":"CCMSLIB00016225782","spectrum_index":13499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL904386","exact_mass":558.213,"inchikey":"BRWUCTKMCKZTRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.221,"smiles":"O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016225783","spectrum_index":13500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nitrendipine","exact_mass":360.132,"inchikey":"PVHUJELLJLJGLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.14,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016225784","spectrum_index":13501},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nitrendipine","exact_mass":360.132,"inchikey":"PVHUJELLJLJGLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.122,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016225785","spectrum_index":13502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL276283","exact_mass":479.108,"inchikey":"XZUXWKRYXZVLTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.116,"smiles":"O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225786","spectrum_index":13503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinacillin","exact_mass":416.08,"inchikey":"GPMSLJIYNWBYEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.088,"smiles":"CC1(C)SC2C(NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016225787","spectrum_index":13504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piperilate","exact_mass":339.184,"inchikey":"RZWPJFMNFATBEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.192,"smiles":"O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225788","spectrum_index":13505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gidazepam","exact_mass":386.038,"inchikey":"XLGCMZLSEXRBSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.046,"smiles":"NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2","spectrum_id":"CCMSLIB00016225789","spectrum_index":13506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Umbralisib","exact_mass":571.183,"inchikey":"IUVCFHHAEHNCFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.191,"smiles":"CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1","spectrum_id":"CCMSLIB00016225790","spectrum_index":13507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163048","exact_mass":338.031,"inchikey":"GOUBPPJQJBSBIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.038,"smiles":"CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cscn2)c1","spectrum_id":"CCMSLIB00016225791","spectrum_index":13508},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DU 1777","exact_mass":531.27,"inchikey":"NDXIQTFRXMWLEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.259,"smiles":"NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016225792","spectrum_index":13509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DU 1777","exact_mass":531.27,"inchikey":"NDXIQTFRXMWLEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.277,"smiles":"NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21","spectrum_id":"CCMSLIB00016225793","spectrum_index":13510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vatinoxan","exact_mass":418.168,"inchikey":"GTBKISRCRQUFNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.175,"smiles":"CS(=O)(=O)NCCN1C(=O)NCC12CCN1CCc3c(oc4ccccc34)C1C2","spectrum_id":"CCMSLIB00016225795","spectrum_index":13511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2886721","exact_mass":390.097,"inchikey":"NIDRNVHMMDAAIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.105,"smiles":"NC1=NC2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COCC2CS1","spectrum_id":"CCMSLIB00016225796","spectrum_index":13512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Icopezil","exact_mass":375.195,"inchikey":"MTCMTKNMZCPKLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.203,"smiles":"O=C1Cc2cc3c(cc2N1)onc3CCC1CCN(Cc2ccccc2)CC1","spectrum_id":"CCMSLIB00016225797","spectrum_index":13513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Verubecestat","exact_mass":409.103,"inchikey":"YHYKUSGACIYRML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.11,"smiles":"CN1C(N)=NC(C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O","spectrum_id":"CCMSLIB00016225799","spectrum_index":13514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Plinabulin","exact_mass":336.159,"inchikey":"UNRCMCRRFYFGFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.166,"smiles":"CC(C)(C)c1c(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)nc[nH]1","spectrum_id":"CCMSLIB00016225800","spectrum_index":13515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alinastine","exact_mass":433.309,"inchikey":"NPWTVYBPSXCRPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.317,"smiles":"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C)cc3)CC2)nc2ccccc21","spectrum_id":"CCMSLIB00016225802","spectrum_index":13516},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clazosentan","exact_mass":577.148,"inchikey":"LFWCJABOXHSRGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":600.138,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO","spectrum_id":"CCMSLIB00016225803","spectrum_index":13517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clazosentan","exact_mass":577.15,"inchikey":"LFWCJABOXHSRGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.157,"smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO","spectrum_id":"CCMSLIB00016225804","spectrum_index":13518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL904386","exact_mass":558.213,"inchikey":"BRWUCTKMCKZTRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.221,"smiles":"O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016225805","spectrum_index":13519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nitrendipine","exact_mass":360.132,"inchikey":"PVHUJELLJLJGLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.14,"smiles":"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016225807","spectrum_index":13520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL276283","exact_mass":479.107,"inchikey":"XZUXWKRYXZVLTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.115,"smiles":"O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016225808","spectrum_index":13521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alniditan","exact_mass":302.212,"inchikey":"QVSXOXCYXPQXMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.22,"smiles":"c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1","spectrum_id":"CCMSLIB00016225809","spectrum_index":13522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141872-46-0","exact_mass":429.193,"inchikey":"AHZXSVWCNDLJER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.201,"smiles":"CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O","spectrum_id":"CCMSLIB00016225810","spectrum_index":13523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161119","exact_mass":561.203,"inchikey":"FSZLSJNFHKJOOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.211,"smiles":"CCN(CC)CC(=O)Nc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3c2cc(OC)cc3)cc1","spectrum_id":"CCMSLIB00016225811","spectrum_index":13524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MKC-1","exact_mass":400.117,"inchikey":"OVSKGTONMLKNPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.125,"smiles":"Cn1cc(C2=C(c3cn(C)c4c3ccc([N+](=O)[O-])c4)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016225812","spectrum_index":13525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6088287","exact_mass":491.151,"inchikey":"GFDPTDDMIKEYAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.159,"smiles":"CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O","spectrum_id":"CCMSLIB00016225813","spectrum_index":13526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicainoprol","exact_mass":369.206,"inchikey":"AUIHHZBJBKRDIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.214,"smiles":"CC(C)NCC(O)COc1cccc2c1N(C(=O)c1cnccc1)CCC2","spectrum_id":"CCMSLIB00016225814","spectrum_index":13527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"69-53-4","exact_mass":349.112,"inchikey":"AVKUERGKIZMTKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.119,"smiles":"CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O","spectrum_id":"CCMSLIB00016225815","spectrum_index":13528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selonsertib","exact_mass":445.204,"inchikey":"YIDDLAAKOYYGJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.212,"smiles":"Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1","spectrum_id":"CCMSLIB00016225816","spectrum_index":13529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162904","exact_mass":350.173,"inchikey":"YWHNDKKLNBMPOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.181,"smiles":"CC(C)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1","spectrum_id":"CCMSLIB00016225817","spectrum_index":13530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aceprometazine","exact_mass":326.146,"inchikey":"XLOQNFNTQIRSOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.154,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C","spectrum_id":"CCMSLIB00016225818","spectrum_index":13531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spirendolol","exact_mass":345.232,"inchikey":"YLBMSIZZTJEEIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.239,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CC1(CCCCC1)C2=O","spectrum_id":"CCMSLIB00016225819","spectrum_index":13532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"382-44-5","exact_mass":302.189,"inchikey":"WSCUHXPGYUMQEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.197,"smiles":"CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O","spectrum_id":"CCMSLIB00016225820","spectrum_index":13533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Propanamine, N,N,2-trimethyl-1-((3-phenyl-2-quinolinyl)thio)-","exact_mass":336.167,"inchikey":"ARPRLCXPAGXBRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.174,"smiles":"CN(C)C(C)(C)CSc1nc2ccccc2cc1-c1ccccc1","spectrum_id":"CCMSLIB00016225821","spectrum_index":13534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OXANDROLONE","exact_mass":306.22,"inchikey":"QSLJIVKCVHQPLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.228,"smiles":"CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O","spectrum_id":"CCMSLIB00016225822","spectrum_index":13535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129184-48-1","exact_mass":418.212,"inchikey":"HAGHKJDWBDSFKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.22,"smiles":"CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00016225823","spectrum_index":13536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL203867","exact_mass":579.243,"inchikey":"XBFMATCYYBERSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.251,"smiles":"Cc1ccccc1-c1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016225824","spectrum_index":13537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"191219-80-4","exact_mass":313.098,"inchikey":"MNHXYNNKDDXKNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.106,"smiles":"CCc1nc2c(cc1)c(-c1cc(Cl)ccc1)nc(=O)n2CC","spectrum_id":"CCMSLIB00016225825","spectrum_index":13538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"idebenone","exact_mass":338.21,"inchikey":"JGPMMRGNQUBGND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.218,"smiles":"COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O","spectrum_id":"CCMSLIB00016225826","spectrum_index":13539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162722","exact_mass":466.133,"inchikey":"ODKJECHAMYSAQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.141,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(F)cc3)n2)CC1","spectrum_id":"CCMSLIB00016225828","spectrum_index":13540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alniditan","exact_mass":302.211,"inchikey":"QVSXOXCYXPQXMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.219,"smiles":"c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1","spectrum_id":"CCMSLIB00016225829","spectrum_index":13541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicainoprol","exact_mass":369.205,"inchikey":"AUIHHZBJBKRDIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.213,"smiles":"CC(C)NCC(O)COc1cccc2c1N(C(=O)c1cnccc1)CCC2","spectrum_id":"CCMSLIB00016225830","spectrum_index":13542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selonsertib","exact_mass":445.203,"inchikey":"YIDDLAAKOYYGJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.211,"smiles":"Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1","spectrum_id":"CCMSLIB00016225831","spectrum_index":13543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162904","exact_mass":350.172,"inchikey":"YWHNDKKLNBMPOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.18,"smiles":"CC(C)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1","spectrum_id":"CCMSLIB00016225832","spectrum_index":13544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aceprometazine","exact_mass":326.146,"inchikey":"XLOQNFNTQIRSOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.153,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C","spectrum_id":"CCMSLIB00016225833","spectrum_index":13545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spirendolol","exact_mass":345.231,"inchikey":"YLBMSIZZTJEEIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.239,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CC1(CCCCC1)C2=O","spectrum_id":"CCMSLIB00016225834","spectrum_index":13546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Propanamine, N,N,2-trimethyl-1-((3-phenyl-2-quinolinyl)thio)-","exact_mass":336.166,"inchikey":"ARPRLCXPAGXBRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.174,"smiles":"CN(C)C(C)(C)CSc1nc2ccccc2cc1-c1ccccc1","spectrum_id":"CCMSLIB00016225835","spectrum_index":13547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161119","exact_mass":561.204,"inchikey":"FSZLSJNFHKJOOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.212,"smiles":"CCN(CC)CC(=O)Nc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3c2cc(OC)cc3)cc1","spectrum_id":"CCMSLIB00016225836","spectrum_index":13548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL203867","exact_mass":579.246,"inchikey":"XBFMATCYYBERSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.254,"smiles":"Cc1ccccc1-c1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016225837","spectrum_index":13549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MKC-1","exact_mass":400.117,"inchikey":"OVSKGTONMLKNPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.125,"smiles":"Cn1cc(C2=C(c3cn(C)c4c3ccc([N+](=O)[O-])c4)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016225838","spectrum_index":13550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomifylline","exact_mass":278.138,"inchikey":"XBEDAMVJWVPVDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.146,"smiles":"CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016225839","spectrum_index":13551},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141872-46-0","exact_mass":429.191,"inchikey":"AHZXSVWCNDLJER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.181,"smiles":"CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O","spectrum_id":"CCMSLIB00016225840","spectrum_index":13552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141872-46-0","exact_mass":429.191,"inchikey":"AHZXSVWCNDLJER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.199,"smiles":"CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O","spectrum_id":"CCMSLIB00016225841","spectrum_index":13553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"382-44-5","exact_mass":302.188,"inchikey":"WSCUHXPGYUMQEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O","spectrum_id":"CCMSLIB00016225842","spectrum_index":13554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OXANDROLONE","exact_mass":306.219,"inchikey":"QSLJIVKCVHQPLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.227,"smiles":"CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O","spectrum_id":"CCMSLIB00016225843","spectrum_index":13555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129184-48-1","exact_mass":418.212,"inchikey":"HAGHKJDWBDSFKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.22,"smiles":"CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00016225844","spectrum_index":13556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"191219-80-4","exact_mass":313.098,"inchikey":"MNHXYNNKDDXKNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.106,"smiles":"CCc1nc2c(cc1)c(-c1cc(Cl)ccc1)nc(=O)n2CC","spectrum_id":"CCMSLIB00016225845","spectrum_index":13557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"idebenone","exact_mass":338.209,"inchikey":"JGPMMRGNQUBGND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.217,"smiles":"COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O","spectrum_id":"CCMSLIB00016225846","spectrum_index":13558},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"idebenone","exact_mass":338.209,"inchikey":"JGPMMRGNQUBGND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.206,"smiles":"COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O","spectrum_id":"CCMSLIB00016225847","spectrum_index":13559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162722","exact_mass":466.132,"inchikey":"ODKJECHAMYSAQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.14,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(F)cc3)n2)CC1","spectrum_id":"CCMSLIB00016225848","spectrum_index":13560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6088287","exact_mass":491.15,"inchikey":"GFDPTDDMIKEYAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.158,"smiles":"CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O","spectrum_id":"CCMSLIB00016225849","spectrum_index":13561},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6088287","exact_mass":491.15,"inchikey":"GFDPTDDMIKEYAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.14,"smiles":"CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O","spectrum_id":"CCMSLIB00016225850","spectrum_index":13562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alniditan","exact_mass":302.211,"inchikey":"QVSXOXCYXPQXMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.219,"smiles":"c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1","spectrum_id":"CCMSLIB00016225851","spectrum_index":13563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicainoprol","exact_mass":369.206,"inchikey":"AUIHHZBJBKRDIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.214,"smiles":"CC(C)NCC(O)COc1cccc2c1N(C(=O)c1cnccc1)CCC2","spectrum_id":"CCMSLIB00016225852","spectrum_index":13564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162904","exact_mass":350.172,"inchikey":"YWHNDKKLNBMPOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.18,"smiles":"CC(C)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1","spectrum_id":"CCMSLIB00016225853","spectrum_index":13565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aceprometazine","exact_mass":326.146,"inchikey":"XLOQNFNTQIRSOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.154,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C","spectrum_id":"CCMSLIB00016225854","spectrum_index":13566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spirendolol","exact_mass":345.231,"inchikey":"YLBMSIZZTJEEIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.239,"smiles":"CC(C)(C)NCC(O)COc1cccc2c1CC1(CCCCC1)C2=O","spectrum_id":"CCMSLIB00016225855","spectrum_index":13567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Propanamine, N,N,2-trimethyl-1-((3-phenyl-2-quinolinyl)thio)-","exact_mass":336.166,"inchikey":"ARPRLCXPAGXBRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.174,"smiles":"CN(C)C(C)(C)CSc1nc2ccccc2cc1-c1ccccc1","spectrum_id":"CCMSLIB00016225856","spectrum_index":13568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL203867","exact_mass":579.243,"inchikey":"XBFMATCYYBERSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.251,"smiles":"Cc1ccccc1-c1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016225857","spectrum_index":13569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MKC-1","exact_mass":400.118,"inchikey":"OVSKGTONMLKNPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.126,"smiles":"Cn1cc(C2=C(c3cn(C)c4c3ccc([N+](=O)[O-])c4)C(=O)NC2=O)c2ccccc21","spectrum_id":"CCMSLIB00016225858","spectrum_index":13570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomifylline","exact_mass":278.138,"inchikey":"XBEDAMVJWVPVDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.146,"smiles":"CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C","spectrum_id":"CCMSLIB00016225859","spectrum_index":13571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selonsertib","exact_mass":445.202,"inchikey":"YIDDLAAKOYYGJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.21,"smiles":"Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1","spectrum_id":"CCMSLIB00016225860","spectrum_index":13572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141872-46-0","exact_mass":429.191,"inchikey":"AHZXSVWCNDLJER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.199,"smiles":"CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O","spectrum_id":"CCMSLIB00016225861","spectrum_index":13573},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"141872-46-0","exact_mass":429.191,"inchikey":"AHZXSVWCNDLJER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.181,"smiles":"CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O","spectrum_id":"CCMSLIB00016225862","spectrum_index":13574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"382-44-5","exact_mass":302.188,"inchikey":"WSCUHXPGYUMQEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.196,"smiles":"CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O","spectrum_id":"CCMSLIB00016225863","spectrum_index":13575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OXANDROLONE","exact_mass":306.219,"inchikey":"QSLJIVKCVHQPLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.227,"smiles":"CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O","spectrum_id":"CCMSLIB00016225864","spectrum_index":13576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129184-48-1","exact_mass":418.212,"inchikey":"HAGHKJDWBDSFKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.22,"smiles":"CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00016225865","spectrum_index":13577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"idebenone","exact_mass":338.209,"inchikey":"JGPMMRGNQUBGND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.217,"smiles":"COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O","spectrum_id":"CCMSLIB00016225867","spectrum_index":13578},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"idebenone","exact_mass":338.209,"inchikey":"JGPMMRGNQUBGND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.207,"smiles":"COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O","spectrum_id":"CCMSLIB00016225868","spectrum_index":13579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162722","exact_mass":466.132,"inchikey":"ODKJECHAMYSAQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.14,"smiles":"CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(F)cc3)n2)CC1","spectrum_id":"CCMSLIB00016225869","spectrum_index":13580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6088287","exact_mass":491.15,"inchikey":"GFDPTDDMIKEYAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.158,"smiles":"CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O","spectrum_id":"CCMSLIB00016225870","spectrum_index":13581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyr-gly-gly","exact_mass":295.117,"inchikey":"HIINQLBHPIQYHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.124,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016225871","spectrum_index":13582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2641453","exact_mass":315.17,"inchikey":"DNZVDSXVCHUOFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.178,"smiles":"CC1CNCCN1c1nccnc1OCCOc1cnccc1","spectrum_id":"CCMSLIB00016225872","spectrum_index":13583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161449","exact_mass":383.171,"inchikey":"XEUBNWDWXIDLQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.178,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3c(cc(F)cc3)C2=O)CC1","spectrum_id":"CCMSLIB00016225873","spectrum_index":13584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Poziotinib","exact_mass":490.098,"inchikey":"LPFWVDIFUFFKJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.106,"smiles":"C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1","spectrum_id":"CCMSLIB00016225874","spectrum_index":13585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-58790 free base","exact_mass":429.242,"inchikey":"YLHJUSKJLHTVJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.249,"smiles":"CNc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016225875","spectrum_index":13586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terconazole","exact_mass":531.181,"inchikey":"BLSQLHNBWJLIBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.188,"smiles":"CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016225876","spectrum_index":13587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-900271","exact_mass":276.111,"inchikey":"ARJKMWXLIHZLQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.119,"smiles":"CC1(CCCc2cc(=O)oc3c2c(=O)[nH]c(=O)[nH]3)CC1","spectrum_id":"CCMSLIB00016225877","spectrum_index":13588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mobenzoxamine","exact_mass":490.264,"inchikey":"DFNYDADZMXPPLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.272,"smiles":"COc1ccc(C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225878","spectrum_index":13589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"180083-23-2","exact_mass":520.248,"inchikey":"ATQMRMGXINTJHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.255,"smiles":"Cc1nc(-c2cc(C)c(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)cc2)no1","spectrum_id":"CCMSLIB00016225879","spectrum_index":13590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carbizocaine","exact_mass":364.273,"inchikey":"PYSAVFUPLJMDHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.281,"smiles":"CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC","spectrum_id":"CCMSLIB00016225880","spectrum_index":13591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-BNL5ERR07R","exact_mass":440.11,"inchikey":"HOAHIHGOMCBTFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.118,"smiles":"Nc1nc(=O)n(C2OC(COP3(=O)OCCC(c4ccncc4)O3)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016225881","spectrum_index":13592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"144625-67-2","exact_mass":427.159,"inchikey":"SSPCCAYAIDNNJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.166,"smiles":"COc1c(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2c(ccc(F)c2)[nH]1","spectrum_id":"CCMSLIB00016225882","spectrum_index":13593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfaphenazole","exact_mass":314.085,"inchikey":"QWCJHSGMANYXCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.093,"smiles":"Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225884","spectrum_index":13594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"104713-78-2","exact_mass":491.206,"inchikey":"VXMOONUMYLCFJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.214,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016225885","spectrum_index":13595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Entrectinib","exact_mass":560.271,"inchikey":"HAYYBYPASCDWEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.279,"smiles":"CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1","spectrum_id":"CCMSLIB00016225886","spectrum_index":13596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorediplon","exact_mass":394.091,"inchikey":"NQPOCLFSADOXBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.098,"smiles":"CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016225887","spectrum_index":13597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8709221","exact_mass":398.028,"inchikey":"GAKCGCUQRWNQDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.036,"smiles":"CC(C)(C)ON=C(c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-]","spectrum_id":"CCMSLIB00016225888","spectrum_index":13598},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enilospirone","exact_mass":295.097,"inchikey":"PSHBCUHYCLAGPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.087,"smiles":"CC1OC2(CCCCC2Oc2cc(Cl)ccc2)NC1=O","spectrum_id":"CCMSLIB00016225890","spectrum_index":13599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enilospirone","exact_mass":295.097,"inchikey":"PSHBCUHYCLAGPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.105,"smiles":"CC1OC2(CCCCC2Oc2cc(Cl)ccc2)NC1=O","spectrum_id":"CCMSLIB00016225891","spectrum_index":13600},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161155","exact_mass":602.335,"inchikey":"ACDSTTDXRYHRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.332,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O","spectrum_id":"CCMSLIB00016225892","spectrum_index":13601},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161155","exact_mass":602.335,"inchikey":"ACDSTTDXRYHRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.325,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O","spectrum_id":"CCMSLIB00016225893","spectrum_index":13602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161155","exact_mass":602.335,"inchikey":"ACDSTTDXRYHRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.343,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O","spectrum_id":"CCMSLIB00016225894","spectrum_index":13603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2641453","exact_mass":315.169,"inchikey":"DNZVDSXVCHUOFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.177,"smiles":"CC1CNCCN1c1nccnc1OCCOc1cnccc1","spectrum_id":"CCMSLIB00016225895","spectrum_index":13604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161449","exact_mass":383.17,"inchikey":"XEUBNWDWXIDLQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.178,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3c(cc(F)cc3)C2=O)CC1","spectrum_id":"CCMSLIB00016225896","spectrum_index":13605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Poziotinib","exact_mass":490.098,"inchikey":"LPFWVDIFUFFKJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.106,"smiles":"C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1","spectrum_id":"CCMSLIB00016225897","spectrum_index":13606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-58790 free base","exact_mass":429.242,"inchikey":"YLHJUSKJLHTVJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.25,"smiles":"CNc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016225898","spectrum_index":13607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mobenzoxamine","exact_mass":490.263,"inchikey":"DFNYDADZMXPPLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.271,"smiles":"COc1ccc(C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225899","spectrum_index":13608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"180083-23-2","exact_mass":520.247,"inchikey":"ATQMRMGXINTJHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.255,"smiles":"Cc1nc(-c2cc(C)c(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)cc2)no1","spectrum_id":"CCMSLIB00016225900","spectrum_index":13609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diflumidone","exact_mass":311.043,"inchikey":"JLBDOSAQLCZTSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.051,"smiles":"O=C(c1ccccc1)c1cc(NS(=O)(=O)C(F)F)ccc1","spectrum_id":"CCMSLIB00016225901","spectrum_index":13610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enilospirone","exact_mass":295.098,"inchikey":"PSHBCUHYCLAGPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.106,"smiles":"CC1OC2(CCCCC2Oc2cc(Cl)ccc2)NC1=O","spectrum_id":"CCMSLIB00016225902","spectrum_index":13611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-BNL5ERR07R","exact_mass":440.11,"inchikey":"HOAHIHGOMCBTFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.118,"smiles":"Nc1nc(=O)n(C2OC(COP3(=O)OCCC(c4ccncc4)O3)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016225903","spectrum_index":13612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyr-gly-gly","exact_mass":295.116,"inchikey":"HIINQLBHPIQYHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.124,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016225904","spectrum_index":13613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"144625-67-2","exact_mass":427.158,"inchikey":"SSPCCAYAIDNNJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.165,"smiles":"COc1c(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2c(ccc(F)c2)[nH]1","spectrum_id":"CCMSLIB00016225905","spectrum_index":13614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1082949-67-4","exact_mass":445.164,"inchikey":"FYXRSVDHGLUMHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.172,"smiles":"Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1","spectrum_id":"CCMSLIB00016225906","spectrum_index":13615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfaphenazole","exact_mass":314.083,"inchikey":"QWCJHSGMANYXCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.091,"smiles":"Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225907","spectrum_index":13616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"104713-78-2","exact_mass":491.206,"inchikey":"VXMOONUMYLCFJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.214,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016225908","spectrum_index":13617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terconazole","exact_mass":531.182,"inchikey":"BLSQLHNBWJLIBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.19,"smiles":"CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016225909","spectrum_index":13618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorediplon","exact_mass":394.09,"inchikey":"NQPOCLFSADOXBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.098,"smiles":"CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016225910","spectrum_index":13619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Entrectinib","exact_mass":560.271,"inchikey":"HAYYBYPASCDWEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.279,"smiles":"CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1","spectrum_id":"CCMSLIB00016225911","spectrum_index":13620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8709221","exact_mass":398.028,"inchikey":"GAKCGCUQRWNQDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.036,"smiles":"CC(C)(C)ON=C(c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-]","spectrum_id":"CCMSLIB00016225912","spectrum_index":13621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carbizocaine","exact_mass":364.273,"inchikey":"PYSAVFUPLJMDHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.281,"smiles":"CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC","spectrum_id":"CCMSLIB00016225914","spectrum_index":13622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2641453","exact_mass":315.169,"inchikey":"DNZVDSXVCHUOFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.177,"smiles":"CC1CNCCN1c1nccnc1OCCOc1cnccc1","spectrum_id":"CCMSLIB00016225915","spectrum_index":13623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sulfaphenazole","exact_mass":314.084,"inchikey":"QWCJHSGMANYXCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.092,"smiles":"Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225916","spectrum_index":13624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161449","exact_mass":383.17,"inchikey":"XEUBNWDWXIDLQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.178,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3c(cc(F)cc3)C2=O)CC1","spectrum_id":"CCMSLIB00016225917","spectrum_index":13625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Poziotinib","exact_mass":490.098,"inchikey":"LPFWVDIFUFFKJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.106,"smiles":"C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1","spectrum_id":"CCMSLIB00016225918","spectrum_index":13626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-58790 free base","exact_mass":429.242,"inchikey":"YLHJUSKJLHTVJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.25,"smiles":"CNc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016225919","spectrum_index":13627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"180083-23-2","exact_mass":520.247,"inchikey":"ATQMRMGXINTJHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.255,"smiles":"Cc1nc(-c2cc(C)c(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)cc2)no1","spectrum_id":"CCMSLIB00016225920","spectrum_index":13628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UNII-BNL5ERR07R","exact_mass":440.11,"inchikey":"HOAHIHGOMCBTFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.117,"smiles":"Nc1nc(=O)n(C2OC(COP3(=O)OCCC(c4ccncc4)O3)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016225921","spectrum_index":13629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"144625-67-2","exact_mass":427.158,"inchikey":"SSPCCAYAIDNNJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.166,"smiles":"COc1c(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2c(ccc(F)c2)[nH]1","spectrum_id":"CCMSLIB00016225923","spectrum_index":13630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1082949-67-4","exact_mass":445.164,"inchikey":"FYXRSVDHGLUMHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.172,"smiles":"Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1","spectrum_id":"CCMSLIB00016225924","spectrum_index":13631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"104713-78-2","exact_mass":491.206,"inchikey":"VXMOONUMYLCFJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.214,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016225925","spectrum_index":13632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terconazole","exact_mass":531.18,"inchikey":"BLSQLHNBWJLIBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.188,"smiles":"CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016225926","spectrum_index":13633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorediplon","exact_mass":394.09,"inchikey":"NQPOCLFSADOXBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.098,"smiles":"CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016225927","spectrum_index":13634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Entrectinib","exact_mass":560.27,"inchikey":"HAYYBYPASCDWEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.278,"smiles":"CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1","spectrum_id":"CCMSLIB00016225929","spectrum_index":13635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8709221","exact_mass":398.028,"inchikey":"GAKCGCUQRWNQDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.036,"smiles":"CC(C)(C)ON=C(c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-]","spectrum_id":"CCMSLIB00016225930","spectrum_index":13636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mobenzoxamine","exact_mass":490.262,"inchikey":"DFNYDADZMXPPLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.27,"smiles":"COc1ccc(C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225931","spectrum_index":13637},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mobenzoxamine","exact_mass":490.262,"inchikey":"DFNYDADZMXPPLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.252,"smiles":"COc1ccc(C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016225932","spectrum_index":13638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diflumidone","exact_mass":311.043,"inchikey":"JLBDOSAQLCZTSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.05,"smiles":"O=C(c1ccccc1)c1cc(NS(=O)(=O)C(F)F)ccc1","spectrum_id":"CCMSLIB00016225933","spectrum_index":13639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enilospirone","exact_mass":295.098,"inchikey":"PSHBCUHYCLAGPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.105,"smiles":"CC1OC2(CCCCC2Oc2cc(Cl)ccc2)NC1=O","spectrum_id":"CCMSLIB00016225934","spectrum_index":13640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carbizocaine","exact_mass":364.273,"inchikey":"PYSAVFUPLJMDHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.281,"smiles":"CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC","spectrum_id":"CCMSLIB00016225935","spectrum_index":13641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Suloxifen","exact_mass":316.161,"inchikey":"HSOWGTFAGFRXKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.169,"smiles":"CCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225936","spectrum_index":13642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mibefradil","exact_mass":495.29,"inchikey":"HBNPJJILLOYFJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.298,"smiles":"COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C","spectrum_id":"CCMSLIB00016225937","spectrum_index":13643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mociprazine","exact_mass":372.242,"inchikey":"UWDDRCRFIZGSCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.25,"smiles":"C#CC1(OCC(O)CN2CCN(c3ccccc3OC)CC2)CCCCC1","spectrum_id":"CCMSLIB00016225938","spectrum_index":13644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nelfinavir","exact_mass":567.314,"inchikey":"QAGYKUNXZHXKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.321,"smiles":"Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O","spectrum_id":"CCMSLIB00016225939","spectrum_index":13645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandospirone","exact_mass":383.233,"inchikey":"CEIJFEGBUDEYSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.241,"smiles":"O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016225940","spectrum_index":13646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K-604","exact_mass":502.165,"inchikey":"VGGMTOYKEDKFLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.173,"smiles":"CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1","spectrum_id":"CCMSLIB00016225941","spectrum_index":13647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-181187","exact_mass":380.017,"inchikey":"RYBOXBBYCVOYNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.025,"smiles":"NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12","spectrum_id":"CCMSLIB00016225942","spectrum_index":13648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.129,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.137,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016225943","spectrum_index":13649},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.129,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.119,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016225944","spectrum_index":13650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3081031","exact_mass":353.093,"inchikey":"OTUJEVZWPDGAEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.101,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O","spectrum_id":"CCMSLIB00016225945","spectrum_index":13651},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3081031","exact_mass":353.093,"inchikey":"OTUJEVZWPDGAEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.083,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O","spectrum_id":"CCMSLIB00016225947","spectrum_index":13652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"934628-27-0","exact_mass":340.125,"inchikey":"YCLREGRRHGLOAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.133,"smiles":"Cc1c(Cn2ccc(OCCc3cccs3)cc2=O)cccc1N","spectrum_id":"CCMSLIB00016225948","spectrum_index":13653},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2112638","exact_mass":561.224,"inchikey":"OLJMSXRNFOUYJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.214,"smiles":"CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)c1cc(C(N)=O)c(OCC2CCCCC2)cc1","spectrum_id":"CCMSLIB00016225950","spectrum_index":13654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2112638","exact_mass":561.224,"inchikey":"OLJMSXRNFOUYJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.232,"smiles":"CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)c1cc(C(N)=O)c(OCC2CCCCC2)cc1","spectrum_id":"CCMSLIB00016225951","spectrum_index":13655},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL2112638","exact_mass":561.224,"inchikey":"OLJMSXRNFOUYJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":600.188,"smiles":"CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)c1cc(C(N)=O)c(OCC2CCCCC2)cc1","spectrum_id":"CCMSLIB00016225952","spectrum_index":13656},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone metasulfobenzoate","exact_mass":544.177,"inchikey":"WVKSUFYQOHQCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.167,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1","spectrum_id":"CCMSLIB00016225953","spectrum_index":13657},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone metasulfobenzoate","exact_mass":544.177,"inchikey":"WVKSUFYQOHQCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.174,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1","spectrum_id":"CCMSLIB00016225954","spectrum_index":13658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone metasulfobenzoate","exact_mass":544.177,"inchikey":"WVKSUFYQOHQCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.185,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1","spectrum_id":"CCMSLIB00016225955","spectrum_index":13659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitiglinide","exact_mass":315.184,"inchikey":"WPGGHFDDFPHPOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.192,"smiles":"O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1","spectrum_id":"CCMSLIB00016225956","spectrum_index":13660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"manidipine","exact_mass":610.279,"inchikey":"ANEBWFXPVPTEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.287,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016225957","spectrum_index":13661},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avobenzone","exact_mass":310.157,"inchikey":"XNEFYCZVKIDDMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.147,"smiles":"COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1","spectrum_id":"CCMSLIB00016225958","spectrum_index":13662},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efonidipine","exact_mass":631.244,"inchikey":"NSVFSAJIGAJDMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":654.234,"smiles":"CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1","spectrum_id":"CCMSLIB00016225959","spectrum_index":13663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efonidipine","exact_mass":631.244,"inchikey":"NSVFSAJIGAJDMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.252,"smiles":"CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1","spectrum_id":"CCMSLIB00016225960","spectrum_index":13664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avobenzone","exact_mass":310.157,"inchikey":"XNEFYCZVKIDDMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.165,"smiles":"COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1","spectrum_id":"CCMSLIB00016225961","spectrum_index":13665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163271","exact_mass":475.24,"inchikey":"GCPSYQZTPNIILP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.248,"smiles":"Cc1ccc(Cn2nc(-c3cc(C)c(Cl)cc3)cc2C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1","spectrum_id":"CCMSLIB00016225962","spectrum_index":13666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandospirone","exact_mass":383.233,"inchikey":"CEIJFEGBUDEYSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.241,"smiles":"O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016225963","spectrum_index":13667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Suloxifen","exact_mass":316.162,"inchikey":"HSOWGTFAGFRXKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.169,"smiles":"CCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225964","spectrum_index":13668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mibefradil","exact_mass":495.29,"inchikey":"HBNPJJILLOYFJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.298,"smiles":"COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C","spectrum_id":"CCMSLIB00016225965","spectrum_index":13669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nelfinavir","exact_mass":567.313,"inchikey":"QAGYKUNXZHXKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.321,"smiles":"Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O","spectrum_id":"CCMSLIB00016225966","spectrum_index":13670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"manidipine","exact_mass":610.278,"inchikey":"ANEBWFXPVPTEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.286,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016225967","spectrum_index":13671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efonidipine","exact_mass":631.245,"inchikey":"NSVFSAJIGAJDMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.253,"smiles":"CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1","spectrum_id":"CCMSLIB00016225968","spectrum_index":13672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163271","exact_mass":475.239,"inchikey":"GCPSYQZTPNIILP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.247,"smiles":"Cc1ccc(Cn2nc(-c3cc(C)c(Cl)cc3)cc2C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1","spectrum_id":"CCMSLIB00016225969","spectrum_index":13673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K-604","exact_mass":502.165,"inchikey":"VGGMTOYKEDKFLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.173,"smiles":"CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1","spectrum_id":"CCMSLIB00016225970","spectrum_index":13674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-181187","exact_mass":380.017,"inchikey":"RYBOXBBYCVOYNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.025,"smiles":"NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12","spectrum_id":"CCMSLIB00016225971","spectrum_index":13675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.129,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.137,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016225972","spectrum_index":13676},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.129,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.119,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016225973","spectrum_index":13677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BY-1949","exact_mass":283.085,"inchikey":"JTZGDJSJVQONAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.093,"smiles":"COc1cc2c(cc1)C(C)=Nc1c(ccc(C(=O)O)c1)O2","spectrum_id":"CCMSLIB00016225974","spectrum_index":13678},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3081031","exact_mass":353.093,"inchikey":"OTUJEVZWPDGAEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.083,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O","spectrum_id":"CCMSLIB00016225975","spectrum_index":13679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3081031","exact_mass":353.093,"inchikey":"OTUJEVZWPDGAEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.101,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O","spectrum_id":"CCMSLIB00016225976","spectrum_index":13680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"934628-27-0","exact_mass":340.125,"inchikey":"YCLREGRRHGLOAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.133,"smiles":"Cc1c(Cn2ccc(OCCc3cccs3)cc2=O)cccc1N","spectrum_id":"CCMSLIB00016225978","spectrum_index":13681},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone metasulfobenzoate","exact_mass":544.176,"inchikey":"WVKSUFYQOHQCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.166,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1","spectrum_id":"CCMSLIB00016225979","spectrum_index":13682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone metasulfobenzoate","exact_mass":544.176,"inchikey":"WVKSUFYQOHQCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.184,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1","spectrum_id":"CCMSLIB00016225980","spectrum_index":13683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitiglinide","exact_mass":315.183,"inchikey":"WPGGHFDDFPHPOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.191,"smiles":"O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1","spectrum_id":"CCMSLIB00016225981","spectrum_index":13684},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitiglinide","exact_mass":315.183,"inchikey":"WPGGHFDDFPHPOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.181,"smiles":"O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1","spectrum_id":"CCMSLIB00016225982","spectrum_index":13685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tandospirone","exact_mass":383.232,"inchikey":"CEIJFEGBUDEYSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.24,"smiles":"O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1","spectrum_id":"CCMSLIB00016225983","spectrum_index":13686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Suloxifen","exact_mass":316.161,"inchikey":"HSOWGTFAGFRXKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.169,"smiles":"CCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016225984","spectrum_index":13687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mibefradil","exact_mass":495.29,"inchikey":"HBNPJJILLOYFJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.298,"smiles":"COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C","spectrum_id":"CCMSLIB00016225985","spectrum_index":13688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nelfinavir","exact_mass":567.314,"inchikey":"QAGYKUNXZHXKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.321,"smiles":"Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O","spectrum_id":"CCMSLIB00016225986","spectrum_index":13689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"manidipine","exact_mass":610.279,"inchikey":"ANEBWFXPVPTEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.287,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016225987","spectrum_index":13690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K-604","exact_mass":502.165,"inchikey":"VGGMTOYKEDKFLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.173,"smiles":"CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1","spectrum_id":"CCMSLIB00016225988","spectrum_index":13691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WAY-181187","exact_mass":380.017,"inchikey":"RYBOXBBYCVOYNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.025,"smiles":"NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12","spectrum_id":"CCMSLIB00016225989","spectrum_index":13692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.129,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.137,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016225990","spectrum_index":13693},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H5XZ7LKC6C","exact_mass":519.129,"inchikey":"DVMCMTVFXINJGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.119,"smiles":"O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1","spectrum_id":"CCMSLIB00016225991","spectrum_index":13694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BY-1949","exact_mass":283.085,"inchikey":"JTZGDJSJVQONAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.093,"smiles":"COc1cc2c(cc1)C(C)=Nc1c(ccc(C(=O)O)c1)O2","spectrum_id":"CCMSLIB00016225992","spectrum_index":13695},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3081031","exact_mass":353.093,"inchikey":"OTUJEVZWPDGAEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.083,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O","spectrum_id":"CCMSLIB00016225993","spectrum_index":13696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3081031","exact_mass":353.093,"inchikey":"OTUJEVZWPDGAEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.101,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O","spectrum_id":"CCMSLIB00016225994","spectrum_index":13697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"934628-27-0","exact_mass":340.124,"inchikey":"YCLREGRRHGLOAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.132,"smiles":"Cc1c(Cn2ccc(OCCc3cccs3)cc2=O)cccc1N","spectrum_id":"CCMSLIB00016225996","spectrum_index":13698},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone metasulfobenzoate","exact_mass":544.177,"inchikey":"WVKSUFYQOHQCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.166,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1","spectrum_id":"CCMSLIB00016225998","spectrum_index":13699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prednisolone metasulfobenzoate","exact_mass":544.177,"inchikey":"WVKSUFYQOHQCMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.184,"smiles":"CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1","spectrum_id":"CCMSLIB00016225999","spectrum_index":13700},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitiglinide","exact_mass":315.183,"inchikey":"WPGGHFDDFPHPOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.173,"smiles":"O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1","spectrum_id":"CCMSLIB00016226000","spectrum_index":13701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mitiglinide","exact_mass":315.183,"inchikey":"WPGGHFDDFPHPOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.191,"smiles":"O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1","spectrum_id":"CCMSLIB00016226001","spectrum_index":13702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efonidipine","exact_mass":631.245,"inchikey":"NSVFSAJIGAJDMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.253,"smiles":"CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1","spectrum_id":"CCMSLIB00016226002","spectrum_index":13703},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efonidipine","exact_mass":631.245,"inchikey":"NSVFSAJIGAJDMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":654.235,"smiles":"CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1","spectrum_id":"CCMSLIB00016226003","spectrum_index":13704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163271","exact_mass":475.239,"inchikey":"GCPSYQZTPNIILP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.247,"smiles":"Cc1ccc(Cn2nc(-c3cc(C)c(Cl)cc3)cc2C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1","spectrum_id":"CCMSLIB00016226004","spectrum_index":13705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATROPINE","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.176,"smiles":"CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016226005","spectrum_index":13706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Pyridazinecarboximidamide, N-hydroxy-6-(4-phenoxy-1-piperidinyl)-","exact_mass":313.154,"inchikey":"CVCSXPUVXCTFBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.162,"smiles":"NC(=NO)c1nnc(N2CCC(Oc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016226006","spectrum_index":13707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butorphan","exact_mass":311.226,"inchikey":"YSTAPDGDOHWKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.234,"smiles":"Oc1cc2c(cc1)CC1C3CCCCC23CCN1CC1CCC1","spectrum_id":"CCMSLIB00016226007","spectrum_index":13708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MC-4R Agonist 1","exact_mass":545.262,"inchikey":"ZCWVNCMFYHPHCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.27,"smiles":"CC(=O)NC(C)c1c(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3c(F)cc(F)cc3)CC2)ccc(Cl)c1","spectrum_id":"CCMSLIB00016226008","spectrum_index":13709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzindopyrine","exact_mass":312.163,"inchikey":"VRJCKJKZCZLXBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.171,"smiles":"c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1","spectrum_id":"CCMSLIB00016226009","spectrum_index":13710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SM-6586","exact_mass":489.202,"inchikey":"HHVCXSOKQHQGFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.21,"smiles":"COC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016226010","spectrum_index":13711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro-43-8857","exact_mass":443.133,"inchikey":"ZCCMELPMDDSRHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.141,"smiles":"CN(CC(=O)c1cc(OCC(=O)O)c(OCC(=O)O)cc1)C(=O)c1ccc(C(=N)N)cc1","spectrum_id":"CCMSLIB00016226011","spectrum_index":13712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DA-6886","exact_mass":406.189,"inchikey":"AULLTYAISZREAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.197,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1","spectrum_id":"CCMSLIB00016226012","spectrum_index":13713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"114460-08-1","exact_mass":295.133,"inchikey":"AQTITSBNGSVQNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.141,"smiles":"CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3","spectrum_id":"CCMSLIB00016226013","spectrum_index":13714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Odiparcil","exact_mass":324.068,"inchikey":"JRHNIQQUVJOPQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.076,"smiles":"Cc1cc(=O)oc2c1ccc(OC1SCC(O)C(O)C1O)c2","spectrum_id":"CCMSLIB00016226014","spectrum_index":13715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ST-1535","exact_mass":272.15,"inchikey":"CYYQMAWUIRPCNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.158,"smiles":"CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1","spectrum_id":"CCMSLIB00016226015","spectrum_index":13716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benclonidine","exact_mass":333.044,"inchikey":"YHEMKMZUJKPOCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.052,"smiles":"O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016226017","spectrum_index":13717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pumaprazole","exact_mass":338.174,"inchikey":"NZQTVUWEPPDOKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.182,"smiles":"COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12","spectrum_id":"CCMSLIB00016226018","spectrum_index":13718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl-","exact_mass":306.111,"inchikey":"YQCGBHBRCNCNLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.119,"smiles":"CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1","spectrum_id":"CCMSLIB00016226019","spectrum_index":13719},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MPC-3100","exact_mass":548.084,"inchikey":"CVBWTNHDKVVFMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.074,"smiles":"CC(O)C(=O)N1CCC(CCn2c(Sc3c(Br)cc4OCOc4c3)nc3c(N)ncnc32)CC1","spectrum_id":"CCMSLIB00016226020","spectrum_index":13720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MPC-3100","exact_mass":548.084,"inchikey":"CVBWTNHDKVVFMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.092,"smiles":"CC(O)C(=O)N1CCC(CCn2c(Sc3c(Br)cc4OCOc4c3)nc3c(N)ncnc32)CC1","spectrum_id":"CCMSLIB00016226021","spectrum_index":13721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3504082","exact_mass":302.107,"inchikey":"FSCRYJCZPUSDDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.115,"smiles":"NC(=O)CC(=O)Nc1ccc(OCc2cc(F)ccc2)cc1","spectrum_id":"CCMSLIB00016226022","spectrum_index":13722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209957-47-1","exact_mass":532.12,"inchikey":"ZLUOAFAJSUPHOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.128,"smiles":"CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1","spectrum_id":"CCMSLIB00016226023","spectrum_index":13723},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"luzindole","exact_mass":292.158,"inchikey":"WVVXBPKOIZGVNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.147,"smiles":"CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12","spectrum_id":"CCMSLIB00016226025","spectrum_index":13724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"luzindole","exact_mass":292.158,"inchikey":"WVVXBPKOIZGVNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.166,"smiles":"CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12","spectrum_id":"CCMSLIB00016226026","spectrum_index":13725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-456","exact_mass":481.179,"inchikey":"JTNIHNJCRCYZSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.187,"smiles":"CC(N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)C(O)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016226027","spectrum_index":13726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5108","exact_mass":461.098,"inchikey":"LCVIRAZGMYMNNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.106,"smiles":"O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1","spectrum_id":"CCMSLIB00016226028","spectrum_index":13727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.253,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016226029","spectrum_index":13728},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.208,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016226030","spectrum_index":13729},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.234,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016226031","spectrum_index":13730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"danazol","exact_mass":337.205,"inchikey":"POZRVZJJTULAOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.212,"smiles":"C#CC1(O)CCC2C3CCC4=Cc5c(cno5)CC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016226032","spectrum_index":13731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1352066-68-2","exact_mass":567.161,"inchikey":"DRLCSJFKKILATL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.169,"smiles":"CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226033","spectrum_index":13732},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1352066-68-2","exact_mass":567.161,"inchikey":"DRLCSJFKKILATL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":590.151,"smiles":"CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226034","spectrum_index":13733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL17241491","exact_mass":454.009,"inchikey":"KCSPIVRSJASORW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.017,"smiles":"CC(C)(O)Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1c(F)c(Cl)cc2","spectrum_id":"CCMSLIB00016226035","spectrum_index":13734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid","exact_mass":489.156,"inchikey":"XPDNULZCMNWDGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.164,"smiles":"O=C(NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016226036","spectrum_index":13735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro-43-8857","exact_mass":443.133,"inchikey":"ZCCMELPMDDSRHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.141,"smiles":"CN(CC(=O)c1cc(OCC(=O)O)c(OCC(=O)O)cc1)C(=O)c1ccc(C(=N)N)cc1","spectrum_id":"CCMSLIB00016226037","spectrum_index":13736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATROPINE","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.176,"smiles":"CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016226038","spectrum_index":13737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pumaprazole","exact_mass":338.175,"inchikey":"NZQTVUWEPPDOKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.183,"smiles":"COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12","spectrum_id":"CCMSLIB00016226039","spectrum_index":13738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butorphan","exact_mass":311.225,"inchikey":"YSTAPDGDOHWKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.233,"smiles":"Oc1cc2c(cc1)CC1C3CCCCC23CCN1CC1CCC1","spectrum_id":"CCMSLIB00016226040","spectrum_index":13739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MPC-3100","exact_mass":548.085,"inchikey":"CVBWTNHDKVVFMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.092,"smiles":"CC(O)C(=O)N1CCC(CCn2c(Sc3c(Br)cc4OCOc4c3)nc3c(N)ncnc32)CC1","spectrum_id":"CCMSLIB00016226041","spectrum_index":13740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MC-4R Agonist 1","exact_mass":545.263,"inchikey":"ZCWVNCMFYHPHCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.27,"smiles":"CC(=O)NC(C)c1c(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3c(F)cc(F)cc3)CC2)ccc(Cl)c1","spectrum_id":"CCMSLIB00016226042","spectrum_index":13741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzindopyrine","exact_mass":312.163,"inchikey":"VRJCKJKZCZLXBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.171,"smiles":"c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1","spectrum_id":"CCMSLIB00016226043","spectrum_index":13742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SM-6586","exact_mass":489.202,"inchikey":"HHVCXSOKQHQGFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.21,"smiles":"COC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016226044","spectrum_index":13743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid","exact_mass":489.155,"inchikey":"XPDNULZCMNWDGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.163,"smiles":"O=C(NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00016226045","spectrum_index":13744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DA-6886","exact_mass":406.188,"inchikey":"AULLTYAISZREAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.196,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1","spectrum_id":"CCMSLIB00016226046","spectrum_index":13745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"114460-08-1","exact_mass":295.132,"inchikey":"AQTITSBNGSVQNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.14,"smiles":"CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3","spectrum_id":"CCMSLIB00016226047","spectrum_index":13746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benclonidine","exact_mass":333.043,"inchikey":"YHEMKMZUJKPOCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.051,"smiles":"O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016226049","spectrum_index":13747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl-","exact_mass":306.11,"inchikey":"YQCGBHBRCNCNLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.118,"smiles":"CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1","spectrum_id":"CCMSLIB00016226050","spectrum_index":13748},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl-","exact_mass":306.11,"inchikey":"YQCGBHBRCNCNLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.1,"smiles":"CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1","spectrum_id":"CCMSLIB00016226051","spectrum_index":13749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3504082","exact_mass":302.107,"inchikey":"FSCRYJCZPUSDDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.114,"smiles":"NC(=O)CC(=O)Nc1ccc(OCc2cc(F)ccc2)cc1","spectrum_id":"CCMSLIB00016226052","spectrum_index":13750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209957-47-1","exact_mass":532.12,"inchikey":"ZLUOAFAJSUPHOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.127,"smiles":"CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1","spectrum_id":"CCMSLIB00016226053","spectrum_index":13751},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209957-47-1","exact_mass":532.12,"inchikey":"ZLUOAFAJSUPHOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.109,"smiles":"CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1","spectrum_id":"CCMSLIB00016226054","spectrum_index":13752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"luzindole","exact_mass":292.158,"inchikey":"WVVXBPKOIZGVNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.166,"smiles":"CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12","spectrum_id":"CCMSLIB00016226055","spectrum_index":13753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5108","exact_mass":461.098,"inchikey":"LCVIRAZGMYMNNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.106,"smiles":"O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1","spectrum_id":"CCMSLIB00016226056","spectrum_index":13754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.246,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.254,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016226057","spectrum_index":13755},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.246,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.236,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016226058","spectrum_index":13756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1352066-68-2","exact_mass":567.161,"inchikey":"DRLCSJFKKILATL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.169,"smiles":"CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226059","spectrum_index":13757},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1352066-68-2","exact_mass":567.161,"inchikey":"DRLCSJFKKILATL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":590.151,"smiles":"CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226060","spectrum_index":13758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ro-43-8857","exact_mass":443.133,"inchikey":"ZCCMELPMDDSRHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.141,"smiles":"CN(CC(=O)c1cc(OCC(=O)O)c(OCC(=O)O)cc1)C(=O)c1ccc(C(=N)N)cc1","spectrum_id":"CCMSLIB00016226061","spectrum_index":13759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pumaprazole","exact_mass":338.175,"inchikey":"NZQTVUWEPPDOKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.183,"smiles":"COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12","spectrum_id":"CCMSLIB00016226062","spectrum_index":13760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butorphan","exact_mass":311.225,"inchikey":"YSTAPDGDOHWKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.233,"smiles":"Oc1cc2c(cc1)CC1C3CCCCC23CCN1CC1CCC1","spectrum_id":"CCMSLIB00016226063","spectrum_index":13761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MPC-3100","exact_mass":548.084,"inchikey":"CVBWTNHDKVVFMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.092,"smiles":"CC(O)C(=O)N1CCC(CCn2c(Sc3c(Br)cc4OCOc4c3)nc3c(N)ncnc32)CC1","spectrum_id":"CCMSLIB00016226064","spectrum_index":13762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MC-4R Agonist 1","exact_mass":545.263,"inchikey":"ZCWVNCMFYHPHCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.27,"smiles":"CC(=O)NC(C)c1c(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3c(F)cc(F)cc3)CC2)ccc(Cl)c1","spectrum_id":"CCMSLIB00016226065","spectrum_index":13763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SM-6586","exact_mass":489.201,"inchikey":"HHVCXSOKQHQGFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.209,"smiles":"COC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016226066","spectrum_index":13764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DA-6886","exact_mass":406.189,"inchikey":"AULLTYAISZREAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.196,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1","spectrum_id":"CCMSLIB00016226068","spectrum_index":13765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"114460-08-1","exact_mass":295.132,"inchikey":"AQTITSBNGSVQNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.14,"smiles":"CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3","spectrum_id":"CCMSLIB00016226069","spectrum_index":13766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benclonidine","exact_mass":333.044,"inchikey":"YHEMKMZUJKPOCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.052,"smiles":"O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00016226070","spectrum_index":13767},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl-","exact_mass":306.111,"inchikey":"YQCGBHBRCNCNLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.1,"smiles":"CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1","spectrum_id":"CCMSLIB00016226071","spectrum_index":13768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl-","exact_mass":306.111,"inchikey":"YQCGBHBRCNCNLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.118,"smiles":"CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1","spectrum_id":"CCMSLIB00016226072","spectrum_index":13769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3504082","exact_mass":302.107,"inchikey":"FSCRYJCZPUSDDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.115,"smiles":"NC(=O)CC(=O)Nc1ccc(OCc2cc(F)ccc2)cc1","spectrum_id":"CCMSLIB00016226073","spectrum_index":13770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"209957-47-1","exact_mass":532.119,"inchikey":"ZLUOAFAJSUPHOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.127,"smiles":"CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1","spectrum_id":"CCMSLIB00016226075","spectrum_index":13771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benzindopyrine","exact_mass":312.163,"inchikey":"VRJCKJKZCZLXBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.171,"smiles":"c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1","spectrum_id":"CCMSLIB00016226077","spectrum_index":13772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"luzindole","exact_mass":292.158,"inchikey":"WVVXBPKOIZGVNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.166,"smiles":"CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12","spectrum_id":"CCMSLIB00016226078","spectrum_index":13773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-5108","exact_mass":461.098,"inchikey":"LCVIRAZGMYMNNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.106,"smiles":"O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1","spectrum_id":"CCMSLIB00016226079","spectrum_index":13774},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.246,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.236,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016226080","spectrum_index":13775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.246,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.254,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016226081","spectrum_index":13776},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1352066-68-2","exact_mass":567.161,"inchikey":"DRLCSJFKKILATL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":590.15,"smiles":"CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226082","spectrum_index":13777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1352066-68-2","exact_mass":567.161,"inchikey":"DRLCSJFKKILATL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.168,"smiles":"CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226083","spectrum_index":13778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL17241491","exact_mass":454.009,"inchikey":"KCSPIVRSJASORW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.017,"smiles":"CC(C)(O)Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1c(F)c(Cl)cc2","spectrum_id":"CCMSLIB00016226084","spectrum_index":13779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"251577-09-0","exact_mass":452.189,"inchikey":"KULAYTGUTXCHSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.197,"smiles":"CSCCC(NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226085","spectrum_index":13780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"932375-35-4","exact_mass":333.186,"inchikey":"XGJTUORNDQJFHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.194,"smiles":"Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1","spectrum_id":"CCMSLIB00016226086","spectrum_index":13781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.193,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016226087","spectrum_index":13782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"372198-80-6","exact_mass":367.14,"inchikey":"KZWQAWBTWNPFPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.148,"smiles":"CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O","spectrum_id":"CCMSLIB00016226088","spectrum_index":13783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TOLRESTAT","exact_mass":357.065,"inchikey":"LUBHDINQXIHVLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.073,"smiles":"COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1","spectrum_id":"CCMSLIB00016226089","spectrum_index":13784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3358912","exact_mass":457.187,"inchikey":"MVGWUTBTXDYMND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.195,"smiles":"O=C(O)CC1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1","spectrum_id":"CCMSLIB00016226090","spectrum_index":13785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8668441","exact_mass":361.129,"inchikey":"CUDUXVBVSUAOTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.136,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O","spectrum_id":"CCMSLIB00016226091","spectrum_index":13786},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mitomycin C","exact_mass":334.128,"inchikey":"NWIBSHFKIJFRCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.117,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016226092","spectrum_index":13787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mitomycin C","exact_mass":334.128,"inchikey":"NWIBSHFKIJFRCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.135,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016226093","spectrum_index":13788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FTI-2153","exact_mass":466.204,"inchikey":"KZCMMZOLCBZLNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.212,"smiles":"COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1","spectrum_id":"CCMSLIB00016226094","spectrum_index":13789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E-7090","exact_mass":587.274,"inchikey":"IBHOLSBDZMIPPT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.282,"smiles":"CNC(=O)n1ccc2cc(Oc3cc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)ncc3)c(OCCOC)cc21","spectrum_id":"CCMSLIB00016226095","spectrum_index":13790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1080622-86-1","exact_mass":349.129,"inchikey":"ILBRKJBKDGCSCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.137,"smiles":"COc1c(OC)cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2c1","spectrum_id":"CCMSLIB00016226096","spectrum_index":13791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milenperone","exact_mass":415.146,"inchikey":"DBESQBZOXMCXPV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.154,"smiles":"O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016226097","spectrum_index":13792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0152","exact_mass":498.242,"inchikey":"WZRFLSDVFPIXOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.25,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1","spectrum_id":"CCMSLIB00016226098","spectrum_index":13793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benidipine","exact_mass":505.222,"inchikey":"QZVNQOLPLYWLHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.23,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016226099","spectrum_index":13794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-7295","exact_mass":644.229,"inchikey":"MAQDQJWCSSCURR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.236,"smiles":"CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016226100","spectrum_index":13795},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talosalate","exact_mass":312.063,"inchikey":"SHCYQUDTKWHARF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.053,"smiles":"CC(=O)Oc1ccccc1C(=O)OC1OC(=O)c2ccccc21","spectrum_id":"CCMSLIB00016226101","spectrum_index":13796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160745","exact_mass":364.04,"inchikey":"DEJRVULNSZIWLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.048,"smiles":"Cc1ccc(S(=O)(=O)N=c2[n-][n+](-c3c(C)c(Cl)ccc3)no2)cc1","spectrum_id":"CCMSLIB00016226102","spectrum_index":13797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"asivatrep","exact_mass":491.13,"inchikey":"UKGJZDSUJSPAJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.138,"smiles":"CCCc1c(C=CC(=O)NC(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)ccc(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016226103","spectrum_index":13798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3984","exact_mass":395.075,"inchikey":"YSMGNNKNGUPHCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.083,"smiles":"O=C(NCc1c(F)ccc(C(F)(F)F)c1)C(O)(c1ccccc1)C(F)(F)F","spectrum_id":"CCMSLIB00016226104","spectrum_index":13799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"251577-09-0","exact_mass":452.189,"inchikey":"KULAYTGUTXCHSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.197,"smiles":"CSCCC(NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226105","spectrum_index":13800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"932375-35-4","exact_mass":333.186,"inchikey":"XGJTUORNDQJFHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.193,"smiles":"Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1","spectrum_id":"CCMSLIB00016226106","spectrum_index":13801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FTI-2153","exact_mass":466.204,"inchikey":"KZCMMZOLCBZLNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.212,"smiles":"COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1","spectrum_id":"CCMSLIB00016226107","spectrum_index":13802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1080622-86-1","exact_mass":349.128,"inchikey":"ILBRKJBKDGCSCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.136,"smiles":"COc1c(OC)cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2c1","spectrum_id":"CCMSLIB00016226108","spectrum_index":13803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.192,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016226109","spectrum_index":13804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0152","exact_mass":498.242,"inchikey":"WZRFLSDVFPIXOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.25,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1","spectrum_id":"CCMSLIB00016226110","spectrum_index":13805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"372198-80-6","exact_mass":367.14,"inchikey":"KZWQAWBTWNPFPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.148,"smiles":"CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O","spectrum_id":"CCMSLIB00016226111","spectrum_index":13806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-7295","exact_mass":644.228,"inchikey":"MAQDQJWCSSCURR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.236,"smiles":"CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016226112","spectrum_index":13807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TOLRESTAT","exact_mass":357.065,"inchikey":"LUBHDINQXIHVLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.072,"smiles":"COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1","spectrum_id":"CCMSLIB00016226113","spectrum_index":13808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3358912","exact_mass":457.186,"inchikey":"MVGWUTBTXDYMND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.194,"smiles":"O=C(O)CC1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1","spectrum_id":"CCMSLIB00016226114","spectrum_index":13809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8668441","exact_mass":361.128,"inchikey":"CUDUXVBVSUAOTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.136,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O","spectrum_id":"CCMSLIB00016226115","spectrum_index":13810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mitomycin C","exact_mass":334.128,"inchikey":"NWIBSHFKIJFRCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.135,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016226116","spectrum_index":13811},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mitomycin C","exact_mass":334.128,"inchikey":"NWIBSHFKIJFRCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.117,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016226117","spectrum_index":13812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benidipine","exact_mass":505.222,"inchikey":"QZVNQOLPLYWLHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.23,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016226118","spectrum_index":13813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Napirimus","exact_mass":279.09,"inchikey":"CNUPQURTHORUGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.097,"smiles":"Cn1cc(C(=O)c2cccc3ccccc23)cc1C(=O)O","spectrum_id":"CCMSLIB00016226119","spectrum_index":13814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"asivatrep","exact_mass":491.131,"inchikey":"UKGJZDSUJSPAJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.139,"smiles":"CCCc1c(C=CC(=O)NC(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)ccc(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016226120","spectrum_index":13815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160745","exact_mass":364.04,"inchikey":"DEJRVULNSZIWLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.048,"smiles":"Cc1ccc(S(=O)(=O)N=c2[n-][n+](-c3c(C)c(Cl)ccc3)no2)cc1","spectrum_id":"CCMSLIB00016226121","spectrum_index":13816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3984","exact_mass":395.076,"inchikey":"YSMGNNKNGUPHCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.083,"smiles":"O=C(NCc1c(F)ccc(C(F)(F)F)c1)C(O)(c1ccccc1)C(F)(F)F","spectrum_id":"CCMSLIB00016226122","spectrum_index":13817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"251577-09-0","exact_mass":452.189,"inchikey":"KULAYTGUTXCHSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.197,"smiles":"CSCCC(NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226123","spectrum_index":13818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"932375-35-4","exact_mass":333.186,"inchikey":"XGJTUORNDQJFHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.194,"smiles":"Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1","spectrum_id":"CCMSLIB00016226124","spectrum_index":13819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1080622-86-1","exact_mass":349.129,"inchikey":"ILBRKJBKDGCSCB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.137,"smiles":"COc1c(OC)cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2c1","spectrum_id":"CCMSLIB00016226125","spectrum_index":13820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.193,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016226126","spectrum_index":13821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GDC-0152","exact_mass":498.242,"inchikey":"WZRFLSDVFPIXOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.25,"smiles":"CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1","spectrum_id":"CCMSLIB00016226127","spectrum_index":13822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"372198-80-6","exact_mass":367.14,"inchikey":"KZWQAWBTWNPFPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.148,"smiles":"CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O","spectrum_id":"CCMSLIB00016226128","spectrum_index":13823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-7295","exact_mass":644.228,"inchikey":"MAQDQJWCSSCURR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.236,"smiles":"CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016226129","spectrum_index":13824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TOLRESTAT","exact_mass":357.064,"inchikey":"LUBHDINQXIHVLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.072,"smiles":"COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1","spectrum_id":"CCMSLIB00016226130","spectrum_index":13825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3984","exact_mass":395.075,"inchikey":"YSMGNNKNGUPHCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.083,"smiles":"O=C(NCc1c(F)ccc(C(F)(F)F)c1)C(O)(c1ccccc1)C(F)(F)F","spectrum_id":"CCMSLIB00016226131","spectrum_index":13826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8668441","exact_mass":361.129,"inchikey":"CUDUXVBVSUAOTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.137,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O","spectrum_id":"CCMSLIB00016226132","spectrum_index":13827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mitomycin C","exact_mass":334.128,"inchikey":"NWIBSHFKIJFRCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.136,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016226133","spectrum_index":13828},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mitomycin C","exact_mass":334.128,"inchikey":"NWIBSHFKIJFRCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.118,"smiles":"COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12","spectrum_id":"CCMSLIB00016226134","spectrum_index":13829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FTI-2153","exact_mass":466.204,"inchikey":"KZCMMZOLCBZLNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.212,"smiles":"COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1","spectrum_id":"CCMSLIB00016226136","spectrum_index":13830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Benidipine","exact_mass":505.222,"inchikey":"QZVNQOLPLYWLHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.23,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016226137","spectrum_index":13831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"asivatrep","exact_mass":491.131,"inchikey":"UKGJZDSUJSPAJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.139,"smiles":"CCCc1c(C=CC(=O)NC(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)ccc(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016226138","spectrum_index":13832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160745","exact_mass":364.04,"inchikey":"DEJRVULNSZIWLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.048,"smiles":"Cc1ccc(S(=O)(=O)N=c2[n-][n+](-c3c(C)c(Cl)ccc3)no2)cc1","spectrum_id":"CCMSLIB00016226139","spectrum_index":13833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"113049-11-9","exact_mass":376.156,"inchikey":"MXVFGNOLZDAKQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.164,"smiles":"CS(=O)(=O)Nc1ccc(C(O)CN2CCN(c3ccncc3)CC2)cc1","spectrum_id":"CCMSLIB00016226140","spectrum_index":13834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vernakalant","exact_mass":349.226,"inchikey":"VBHQKCBVWWUUKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.234,"smiles":"COc1c(OC)cc(CCOC2CCCCC2N2CCC(O)C2)cc1","spectrum_id":"CCMSLIB00016226141","spectrum_index":13835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fluanisone","exact_mass":356.191,"inchikey":"IRYFCWPNDIUQOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.198,"smiles":"COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016226142","spectrum_index":13836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PIPERACETAZINE","exact_mass":410.204,"inchikey":"BTFMCMVEUCGQDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.211,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1","spectrum_id":"CCMSLIB00016226143","spectrum_index":13837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"scopolamine","exact_mass":303.148,"inchikey":"STECJAGHUSJQJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12","spectrum_id":"CCMSLIB00016226144","spectrum_index":13838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INCB 3284","exact_mass":520.23,"inchikey":"NXZNYBUBXWWKCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.238,"smiles":"COc1ncc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4)C3)CC2)cc1","spectrum_id":"CCMSLIB00016226145","spectrum_index":13839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eclanamine","exact_mass":328.111,"inchikey":"YCRFSKUCDBJWLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.119,"smiles":"CCC(=O)N(c1cc(Cl)c(Cl)cc1)C1CCCC1N(C)C","spectrum_id":"CCMSLIB00016226146","spectrum_index":13840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K-134","exact_mass":399.216,"inchikey":"ULGNGSQNNMKROG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.224,"smiles":"O=C(NCCCOc1cc2c(cc1)[nH]c(=O)cc2)N(C1CC1)C1CCCCC1O","spectrum_id":"CCMSLIB00016226147","spectrum_index":13841},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"K-134","exact_mass":399.216,"inchikey":"ULGNGSQNNMKROG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.206,"smiles":"O=C(NCCCOc1cc2c(cc1)[nH]c(=O)cc2)N(C1CC1)C1CCCCC1O","spectrum_id":"CCMSLIB00016226148","spectrum_index":13842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cisapride","exact_mass":465.184,"inchikey":"DCSUBABJRXZOMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.191,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC","spectrum_id":"CCMSLIB00016226149","spectrum_index":13843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxyphencyclimine","exact_mass":344.211,"inchikey":"DUDKAZCAISNGQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.218,"smiles":"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016226150","spectrum_index":13844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alacepril","exact_mass":406.157,"inchikey":"FHHHOYXPRDYHEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.165,"smiles":"CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016226151","spectrum_index":13845},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alacepril","exact_mass":406.157,"inchikey":"FHHHOYXPRDYHEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.147,"smiles":"CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016226153","spectrum_index":13846},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL82292","exact_mass":311.116,"inchikey":"JBBIBEHATNQSPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.106,"smiles":"CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O","spectrum_id":"CCMSLIB00016226154","spectrum_index":13847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL82292","exact_mass":311.116,"inchikey":"JBBIBEHATNQSPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.124,"smiles":"CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O","spectrum_id":"CCMSLIB00016226155","spectrum_index":13848},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib","exact_mass":380.137,"inchikey":"BHLXTPHDSZUFHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.127,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016226156","spectrum_index":13849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib","exact_mass":380.137,"inchikey":"BHLXTPHDSZUFHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.145,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016226157","spectrum_index":13850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilmakalim","exact_mass":401.13,"inchikey":"LKAQWOWWTKFLNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.138,"smiles":"CC1(C)Oc2c(cc(S(=O)(=O)c3ccccc3)cc2)C(N2CCCC2=O)C1O","spectrum_id":"CCMSLIB00016226159","spectrum_index":13851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Belizatinib","exact_mass":577.343,"inchikey":"WSTUJEXAPHIEIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.351,"smiles":"CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3c2cc(CN2CCC(C(C)(C)O)CC2)cc3)CC1","spectrum_id":"CCMSLIB00016226160","spectrum_index":13852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ibuprofen piconol","exact_mass":297.173,"inchikey":"ACEWLPOYLGNNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.181,"smiles":"CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1","spectrum_id":"CCMSLIB00016226161","spectrum_index":13853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"scopolamine","exact_mass":303.147,"inchikey":"STECJAGHUSJQJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12","spectrum_id":"CCMSLIB00016226162","spectrum_index":13854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiglitazone","exact_mass":357.115,"inchikey":"YASAKCUCGLMORW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.123,"smiles":"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016226163","spectrum_index":13855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vernakalant","exact_mass":349.226,"inchikey":"VBHQKCBVWWUUKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.234,"smiles":"COc1c(OC)cc(CCOC2CCCCC2N2CCC(O)C2)cc1","spectrum_id":"CCMSLIB00016226164","spectrum_index":13856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PIPERACETAZINE","exact_mass":410.203,"inchikey":"BTFMCMVEUCGQDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.211,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1","spectrum_id":"CCMSLIB00016226165","spectrum_index":13857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxyphencyclimine","exact_mass":344.21,"inchikey":"DUDKAZCAISNGQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.218,"smiles":"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016226166","spectrum_index":13858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Belizatinib","exact_mass":577.343,"inchikey":"WSTUJEXAPHIEIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.351,"smiles":"CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3c2cc(CN2CCC(C(C)(C)O)CC2)cc3)CC1","spectrum_id":"CCMSLIB00016226167","spectrum_index":13859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INCB 3284","exact_mass":520.23,"inchikey":"NXZNYBUBXWWKCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.238,"smiles":"COc1ncc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4)C3)CC2)cc1","spectrum_id":"CCMSLIB00016226168","spectrum_index":13860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cisapride","exact_mass":465.183,"inchikey":"DCSUBABJRXZOMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.191,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC","spectrum_id":"CCMSLIB00016226169","spectrum_index":13861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alacepril","exact_mass":406.156,"inchikey":"FHHHOYXPRDYHEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.164,"smiles":"CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016226170","spectrum_index":13862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL82292","exact_mass":311.116,"inchikey":"JBBIBEHATNQSPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.123,"smiles":"CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O","spectrum_id":"CCMSLIB00016226171","spectrum_index":13863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib","exact_mass":380.137,"inchikey":"BHLXTPHDSZUFHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.145,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016226173","spectrum_index":13864},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib","exact_mass":380.137,"inchikey":"BHLXTPHDSZUFHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.127,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016226174","spectrum_index":13865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ibuprofen piconol","exact_mass":297.173,"inchikey":"ACEWLPOYLGNNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.181,"smiles":"CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1","spectrum_id":"CCMSLIB00016226175","spectrum_index":13866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"113049-11-9","exact_mass":376.157,"inchikey":"MXVFGNOLZDAKQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.165,"smiles":"CS(=O)(=O)Nc1ccc(C(O)CN2CCN(c3ccncc3)CC2)cc1","spectrum_id":"CCMSLIB00016226176","spectrum_index":13867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"scopolamine","exact_mass":303.147,"inchikey":"STECJAGHUSJQJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12","spectrum_id":"CCMSLIB00016226177","spectrum_index":13868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiglitazone","exact_mass":357.115,"inchikey":"YASAKCUCGLMORW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.123,"smiles":"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016226178","spectrum_index":13869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PIPERACETAZINE","exact_mass":410.204,"inchikey":"BTFMCMVEUCGQDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.211,"smiles":"CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1","spectrum_id":"CCMSLIB00016226179","spectrum_index":13870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxyphencyclimine","exact_mass":344.211,"inchikey":"DUDKAZCAISNGQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.218,"smiles":"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1","spectrum_id":"CCMSLIB00016226180","spectrum_index":13871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vernakalant","exact_mass":349.225,"inchikey":"VBHQKCBVWWUUKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.233,"smiles":"COc1c(OC)cc(CCOC2CCCCC2N2CCC(O)C2)cc1","spectrum_id":"CCMSLIB00016226182","spectrum_index":13872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INCB 3284","exact_mass":520.229,"inchikey":"NXZNYBUBXWWKCP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.237,"smiles":"COc1ncc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4)C3)CC2)cc1","spectrum_id":"CCMSLIB00016226183","spectrum_index":13873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cisapride","exact_mass":465.183,"inchikey":"DCSUBABJRXZOMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.191,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC","spectrum_id":"CCMSLIB00016226184","spectrum_index":13874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alacepril","exact_mass":406.156,"inchikey":"FHHHOYXPRDYHEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.164,"smiles":"CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016226185","spectrum_index":13875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL82292","exact_mass":311.116,"inchikey":"JBBIBEHATNQSPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.124,"smiles":"CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O","spectrum_id":"CCMSLIB00016226187","spectrum_index":13876},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib","exact_mass":380.137,"inchikey":"BHLXTPHDSZUFHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.127,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016226188","spectrum_index":13877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Varespladib","exact_mass":380.137,"inchikey":"BHLXTPHDSZUFHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.145,"smiles":"CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1","spectrum_id":"CCMSLIB00016226189","spectrum_index":13878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ibuprofen piconol","exact_mass":297.174,"inchikey":"ACEWLPOYLGNNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.181,"smiles":"CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1","spectrum_id":"CCMSLIB00016226190","spectrum_index":13879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162742","exact_mass":418.174,"inchikey":"TYXMEQGHBMDCKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.182,"smiles":"NCCCCC(N)C(=O)OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016226191","spectrum_index":13880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1349796-36-6","exact_mass":599.184,"inchikey":"HJSSPYJVWLTYHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":600.192,"smiles":"COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(C)cc3)cc2)cc(OC)c1","spectrum_id":"CCMSLIB00016226192","spectrum_index":13881},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ranbezolid","exact_mass":461.171,"inchikey":"PWHNTOQANLCTHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.161,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016226193","spectrum_index":13882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"floctafenine","exact_mass":406.115,"inchikey":"APQPGQGAWABJLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.122,"smiles":"O=C(OCC(O)CO)c1ccccc1Nc1c2cccc(C(F)(F)F)c2ncc1","spectrum_id":"CCMSLIB00016226194","spectrum_index":13883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"156743-65-6","exact_mass":308.153,"inchikey":"RPYWXZCFYPVCNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.16,"smiles":"COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1","spectrum_id":"CCMSLIB00016226195","spectrum_index":13884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK 598809","exact_mass":481.157,"inchikey":"ZKRWPAYTJMRKLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.164,"smiles":"Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1","spectrum_id":"CCMSLIB00016226196","spectrum_index":13885},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0731","exact_mass":459.214,"inchikey":"MYBGWENAVMIGMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.204,"smiles":"CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1","spectrum_id":"CCMSLIB00016226197","spectrum_index":13886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0731","exact_mass":459.214,"inchikey":"MYBGWENAVMIGMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.222,"smiles":"CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1","spectrum_id":"CCMSLIB00016226198","spectrum_index":13887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pibaxizine","exact_mass":395.21,"inchikey":"KMUBBNQZNBTUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.218,"smiles":"O=C(O)COCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016226199","spectrum_index":13888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tepotinib","exact_mass":492.228,"inchikey":"AHYMHWXQRWRBKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.235,"smiles":"CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1","spectrum_id":"CCMSLIB00016226200","spectrum_index":13889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M37E3NE7QB","exact_mass":521.232,"inchikey":"LGFPFBZHAODPHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.24,"smiles":"COc1c(-c2ccccc2)cc(Nc2ccc(CCNCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016226201","spectrum_index":13890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"temazepam","exact_mass":300.067,"inchikey":"SEQDDYPDSLOBDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.075,"smiles":"CN1C(=O)C(O)N=C(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016226203","spectrum_index":13891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BELNACASAN","exact_mass":508.209,"inchikey":"SJDDOCKBXFJEJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.216,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016226204","spectrum_index":13892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opigolix","exact_mass":544.103,"inchikey":"QLLWADSMMMNRDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.111,"smiles":"CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1","spectrum_id":"CCMSLIB00016226206","spectrum_index":13893},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opigolix","exact_mass":544.103,"inchikey":"QLLWADSMMMNRDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.093,"smiles":"CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1","spectrum_id":"CCMSLIB00016226207","spectrum_index":13894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KC-12615","exact_mass":506.242,"inchikey":"RSRHEOWMSRYTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.25,"smiles":"O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21","spectrum_id":"CCMSLIB00016226208","spectrum_index":13895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Norelgestromin","exact_mass":327.22,"inchikey":"ISHXLNHNDMZNMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.228,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC","spectrum_id":"CCMSLIB00016226209","spectrum_index":13896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abbott 79175","exact_mass":304.086,"inchikey":"OLZHFFKRBCZHHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.094,"smiles":"CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O","spectrum_id":"CCMSLIB00016226210","spectrum_index":13897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3703199","exact_mass":577.293,"inchikey":"OHOPIJDKZBJLAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.301,"smiles":"CCNC(=O)c1ccc(Oc2cc(Oc3ccc(F)cc3)cc(NC(=O)N3CCC(O)(CC(CC)CC)CC3)c2)cc1","spectrum_id":"CCMSLIB00016226211","spectrum_index":13898},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbenoxolone","exact_mass":570.356,"inchikey":"OBZHEBDUNPOCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":593.346,"smiles":"CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016226212","spectrum_index":13899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbenoxolone","exact_mass":570.356,"inchikey":"OBZHEBDUNPOCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.364,"smiles":"CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016226213","spectrum_index":13900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15853688","exact_mass":296.214,"inchikey":"CHOUAXDNNAVGHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.222,"smiles":"C#CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016226214","spectrum_index":13901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162742","exact_mass":418.175,"inchikey":"TYXMEQGHBMDCKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.183,"smiles":"NCCCCC(N)C(=O)OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016226215","spectrum_index":13902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ST4206","exact_mass":286.129,"inchikey":"PLXYHOBIHWLDSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.137,"smiles":"CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1","spectrum_id":"CCMSLIB00016226216","spectrum_index":13903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0731","exact_mass":459.214,"inchikey":"MYBGWENAVMIGMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.222,"smiles":"CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1","spectrum_id":"CCMSLIB00016226217","spectrum_index":13904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tepotinib","exact_mass":492.228,"inchikey":"AHYMHWXQRWRBKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.235,"smiles":"CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1","spectrum_id":"CCMSLIB00016226218","spectrum_index":13905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M37E3NE7QB","exact_mass":521.231,"inchikey":"LGFPFBZHAODPHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.239,"smiles":"COc1c(-c2ccccc2)cc(Nc2ccc(CCNCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016226219","spectrum_index":13906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abbott 79175","exact_mass":304.086,"inchikey":"OLZHFFKRBCZHHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.093,"smiles":"CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O","spectrum_id":"CCMSLIB00016226220","spectrum_index":13907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"floctafenine","exact_mass":406.115,"inchikey":"APQPGQGAWABJLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.122,"smiles":"O=C(OCC(O)CO)c1ccccc1Nc1c2cccc(C(F)(F)F)c2ncc1","spectrum_id":"CCMSLIB00016226221","spectrum_index":13908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"156743-65-6","exact_mass":308.153,"inchikey":"RPYWXZCFYPVCNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.161,"smiles":"COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1","spectrum_id":"CCMSLIB00016226222","spectrum_index":13909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK 598809","exact_mass":481.156,"inchikey":"ZKRWPAYTJMRKLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.164,"smiles":"Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1","spectrum_id":"CCMSLIB00016226223","spectrum_index":13910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pibaxizine","exact_mass":395.21,"inchikey":"KMUBBNQZNBTUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.218,"smiles":"O=C(O)COCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016226224","spectrum_index":13911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VERAPAMIL","exact_mass":454.284,"inchikey":"SGTNSNPWRIOYBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.291,"smiles":"COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016226225","spectrum_index":13912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"temazepam","exact_mass":300.067,"inchikey":"SEQDDYPDSLOBDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.075,"smiles":"CN1C(=O)C(O)N=C(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016226226","spectrum_index":13913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BELNACASAN","exact_mass":508.208,"inchikey":"SJDDOCKBXFJEJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.216,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016226227","spectrum_index":13914},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opigolix","exact_mass":544.102,"inchikey":"QLLWADSMMMNRDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.092,"smiles":"CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1","spectrum_id":"CCMSLIB00016226228","spectrum_index":13915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opigolix","exact_mass":544.102,"inchikey":"QLLWADSMMMNRDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.11,"smiles":"CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1","spectrum_id":"CCMSLIB00016226229","spectrum_index":13916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KC-12615","exact_mass":506.242,"inchikey":"RSRHEOWMSRYTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.249,"smiles":"O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21","spectrum_id":"CCMSLIB00016226230","spectrum_index":13917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbenoxolone","exact_mass":570.355,"inchikey":"OBZHEBDUNPOCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.362,"smiles":"CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016226231","spectrum_index":13918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15853688","exact_mass":296.214,"inchikey":"CHOUAXDNNAVGHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.222,"smiles":"C#CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016226232","spectrum_index":13919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162742","exact_mass":418.173,"inchikey":"TYXMEQGHBMDCKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.181,"smiles":"NCCCCC(N)C(=O)OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00016226233","spectrum_index":13920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ST4206","exact_mass":286.129,"inchikey":"PLXYHOBIHWLDSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.137,"smiles":"CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1","spectrum_id":"CCMSLIB00016226234","spectrum_index":13921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"M37E3NE7QB","exact_mass":521.231,"inchikey":"LGFPFBZHAODPHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.239,"smiles":"COc1c(-c2ccccc2)cc(Nc2ccc(CCNCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00016226235","spectrum_index":13922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abbott 79175","exact_mass":304.086,"inchikey":"OLZHFFKRBCZHHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.094,"smiles":"CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O","spectrum_id":"CCMSLIB00016226236","spectrum_index":13923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"floctafenine","exact_mass":406.114,"inchikey":"APQPGQGAWABJLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.122,"smiles":"O=C(OCC(O)CO)c1ccccc1Nc1c2cccc(C(F)(F)F)c2ncc1","spectrum_id":"CCMSLIB00016226237","spectrum_index":13924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"156743-65-6","exact_mass":308.153,"inchikey":"RPYWXZCFYPVCNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.161,"smiles":"COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1","spectrum_id":"CCMSLIB00016226238","spectrum_index":13925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK 598809","exact_mass":481.157,"inchikey":"ZKRWPAYTJMRKLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.165,"smiles":"Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1","spectrum_id":"CCMSLIB00016226239","spectrum_index":13926},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0731","exact_mass":459.214,"inchikey":"MYBGWENAVMIGMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.204,"smiles":"CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1","spectrum_id":"CCMSLIB00016226241","spectrum_index":13927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0731","exact_mass":459.214,"inchikey":"MYBGWENAVMIGMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.222,"smiles":"CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1","spectrum_id":"CCMSLIB00016226242","spectrum_index":13928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pibaxizine","exact_mass":395.21,"inchikey":"KMUBBNQZNBTUSH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.218,"smiles":"O=C(O)COCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016226243","spectrum_index":13929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tepotinib","exact_mass":492.228,"inchikey":"AHYMHWXQRWRBKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.236,"smiles":"CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1","spectrum_id":"CCMSLIB00016226244","spectrum_index":13930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"temazepam","exact_mass":300.067,"inchikey":"SEQDDYPDSLOBDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.074,"smiles":"CN1C(=O)C(O)N=C(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016226245","spectrum_index":13931},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BELNACASAN","exact_mass":508.208,"inchikey":"SJDDOCKBXFJEJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.198,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016226246","spectrum_index":13932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BELNACASAN","exact_mass":508.208,"inchikey":"SJDDOCKBXFJEJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.216,"smiles":"CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016226247","spectrum_index":13933},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opigolix","exact_mass":544.103,"inchikey":"QLLWADSMMMNRDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.092,"smiles":"CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1","spectrum_id":"CCMSLIB00016226248","spectrum_index":13934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opigolix","exact_mass":544.103,"inchikey":"QLLWADSMMMNRDJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.111,"smiles":"CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1","spectrum_id":"CCMSLIB00016226249","spectrum_index":13935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KC-12615","exact_mass":506.242,"inchikey":"RSRHEOWMSRYTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.25,"smiles":"O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21","spectrum_id":"CCMSLIB00016226250","spectrum_index":13936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"carbenoxolone","exact_mass":570.356,"inchikey":"OBZHEBDUNPOCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.364,"smiles":"CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016226251","spectrum_index":13937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL15853688","exact_mass":296.214,"inchikey":"CHOUAXDNNAVGHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.222,"smiles":"C#CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016226252","spectrum_index":13938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"126053-71-2","exact_mass":633.236,"inchikey":"MWLMZCNGBAIZSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":634.244,"smiles":"CC(=O)NC1CSSC(C)(C)C(C(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O","spectrum_id":"CCMSLIB00016226253","spectrum_index":13939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piritramide","exact_mass":430.274,"inchikey":"IHEHEFLXQFOQJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.282,"smiles":"N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016226254","spectrum_index":13940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E7974","exact_mass":437.326,"inchikey":"FWYMMXUDTATKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.334,"smiles":"CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016226255","spectrum_index":13941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162893","exact_mass":357.1,"inchikey":"OREYZFFBXMCQHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.108,"smiles":"COc1cc(-c2c(N)nc(NC(=O)c3cn(C)nc3)cc2)c(Cl)cc1","spectrum_id":"CCMSLIB00016226256","spectrum_index":13942},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOE961","exact_mass":323.123,"inchikey":"CEVNGKJFJQJDMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.113,"smiles":"CC(=O)OCC(COC(C)=O)OCn1cnc2nc(N)ncc21","spectrum_id":"CCMSLIB00016226257","spectrum_index":13943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOE961","exact_mass":323.123,"inchikey":"CEVNGKJFJQJDMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.131,"smiles":"CC(=O)OCC(COC(C)=O)OCn1cnc2nc(N)ncc21","spectrum_id":"CCMSLIB00016226258","spectrum_index":13944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epanolol","exact_mass":369.169,"inchikey":"YARKMNAWFIMDKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.177,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016226260","spectrum_index":13945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ocfentanil","exact_mass":370.206,"inchikey":"NYISTOZKVCMVEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.214,"smiles":"COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016226261","spectrum_index":13946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piboserod","exact_mass":369.242,"inchikey":"KVCSJPATKXABRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.25,"smiles":"CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1","spectrum_id":"CCMSLIB00016226262","spectrum_index":13947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selgantolimod","exact_mass":293.166,"inchikey":"HTCJUBZBSJQWBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.174,"smiles":"CCCCC(C)(CO)Nc1c2ncc(F)cc2nc(N)n1","spectrum_id":"CCMSLIB00016226263","spectrum_index":13948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BVT-74316","exact_mass":416.141,"inchikey":"UPQJYTNALAIZCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.149,"smiles":"COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1","spectrum_id":"CCMSLIB00016226264","spectrum_index":13949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1134156-31-2","exact_mass":555.118,"inchikey":"ZXGGCBQORXDVTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.126,"smiles":"N#Cc1ccc(COCC2OC(n3c(NCc4cc(Cl)c(Cl)cc4)nc4c(N)ncnc43)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016226265","spectrum_index":13950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Samixogrel","exact_mass":484.123,"inchikey":"LGHLGTHRJNIRCA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.13,"smiles":"O=C(O)CCCC=C(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cnccc1","spectrum_id":"CCMSLIB00016226266","spectrum_index":13951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clobazam","exact_mass":300.067,"inchikey":"CXOXHMZGEKVPMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.075,"smiles":"CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016226267","spectrum_index":13952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DN-108","exact_mass":366.104,"inchikey":"FTRMOJIRMFXZJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.112,"smiles":"O=C1NC(=O)C(Cc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)S1","spectrum_id":"CCMSLIB00016226268","spectrum_index":13953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL628947","exact_mass":552.339,"inchikey":"WVYVZOCIZFCHKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.346,"smiles":"CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)OC)cc1","spectrum_id":"CCMSLIB00016226269","spectrum_index":13954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162940","exact_mass":483.183,"inchikey":"DOOHZZJXWFXCPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.191,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC","spectrum_id":"CCMSLIB00016226270","spectrum_index":13955},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162940","exact_mass":483.183,"inchikey":"DOOHZZJXWFXCPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.173,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC","spectrum_id":"CCMSLIB00016226271","spectrum_index":13956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-159020","exact_mass":551.157,"inchikey":"BOQQYCYLUTYLGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.165,"smiles":"COc1c(OCc2ccccc2)cc2c(c1)c(-c1cc3c(cc1)OCO3)c(C(=O)O)n2Cc1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016226272","spectrum_index":13957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"126053-71-2","exact_mass":633.236,"inchikey":"MWLMZCNGBAIZSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":634.244,"smiles":"CC(=O)NC1CSSC(C)(C)C(C(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O","spectrum_id":"CCMSLIB00016226273","spectrum_index":13958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piritramide","exact_mass":430.274,"inchikey":"IHEHEFLXQFOQJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.282,"smiles":"N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016226274","spectrum_index":13959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E7974","exact_mass":437.326,"inchikey":"FWYMMXUDTATKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.333,"smiles":"CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016226275","spectrum_index":13960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1134156-31-2","exact_mass":555.119,"inchikey":"ZXGGCBQORXDVTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.127,"smiles":"N#Cc1ccc(COCC2OC(n3c(NCc4cc(Cl)c(Cl)cc4)nc4c(N)ncnc43)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016226276","spectrum_index":13961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-159020","exact_mass":551.158,"inchikey":"BOQQYCYLUTYLGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.166,"smiles":"COc1c(OCc2ccccc2)cc2c(c1)c(-c1cc3c(cc1)OCO3)c(C(=O)O)n2Cc1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016226277","spectrum_index":13962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOE961","exact_mass":323.123,"inchikey":"CEVNGKJFJQJDMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.131,"smiles":"CC(=O)OCC(COC(C)=O)OCn1cnc2nc(N)ncc21","spectrum_id":"CCMSLIB00016226279","spectrum_index":13963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epanolol","exact_mass":369.169,"inchikey":"YARKMNAWFIMDKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.177,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016226280","spectrum_index":13964},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epanolol","exact_mass":369.169,"inchikey":"YARKMNAWFIMDKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.159,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016226281","spectrum_index":13965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ocfentanil","exact_mass":370.206,"inchikey":"NYISTOZKVCMVEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.214,"smiles":"COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016226282","spectrum_index":13966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piboserod","exact_mass":369.242,"inchikey":"KVCSJPATKXABRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.25,"smiles":"CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1","spectrum_id":"CCMSLIB00016226283","spectrum_index":13967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BVT-74316","exact_mass":416.141,"inchikey":"UPQJYTNALAIZCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.149,"smiles":"COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1","spectrum_id":"CCMSLIB00016226284","spectrum_index":13968},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aliskiren","exact_mass":551.393,"inchikey":"UXOWGYHJODZGMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.383,"smiles":"COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016226285","spectrum_index":13969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aliskiren","exact_mass":551.393,"inchikey":"UXOWGYHJODZGMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.401,"smiles":"COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016226286","spectrum_index":13970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clobazam","exact_mass":300.067,"inchikey":"CXOXHMZGEKVPMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.074,"smiles":"CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016226287","spectrum_index":13971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DN-108","exact_mass":366.104,"inchikey":"FTRMOJIRMFXZJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.112,"smiles":"O=C1NC(=O)C(Cc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)S1","spectrum_id":"CCMSLIB00016226288","spectrum_index":13972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL628947","exact_mass":552.338,"inchikey":"WVYVZOCIZFCHKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.346,"smiles":"CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)OC)cc1","spectrum_id":"CCMSLIB00016226289","spectrum_index":13973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162940","exact_mass":483.183,"inchikey":"DOOHZZJXWFXCPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.19,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC","spectrum_id":"CCMSLIB00016226290","spectrum_index":13974},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162940","exact_mass":483.183,"inchikey":"DOOHZZJXWFXCPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.172,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC","spectrum_id":"CCMSLIB00016226291","spectrum_index":13975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"126053-71-2","exact_mass":633.236,"inchikey":"MWLMZCNGBAIZSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":634.244,"smiles":"CC(=O)NC1CSSC(C)(C)C(C(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O","spectrum_id":"CCMSLIB00016226292","spectrum_index":13976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piritramide","exact_mass":430.274,"inchikey":"IHEHEFLXQFOQJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.281,"smiles":"N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016226293","spectrum_index":13977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"E7974","exact_mass":437.326,"inchikey":"FWYMMXUDTATKLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.334,"smiles":"CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)O","spectrum_id":"CCMSLIB00016226294","spectrum_index":13978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1134156-31-2","exact_mass":555.119,"inchikey":"ZXGGCBQORXDVTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.127,"smiles":"N#Cc1ccc(COCC2OC(n3c(NCc4cc(Cl)c(Cl)cc4)nc4c(N)ncnc43)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016226295","spectrum_index":13979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tafenoquine","exact_mass":463.208,"inchikey":"LBHLFPGPEGDCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.216,"smiles":"COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1","spectrum_id":"CCMSLIB00016226296","spectrum_index":13980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL628947","exact_mass":552.337,"inchikey":"WVYVZOCIZFCHKN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.345,"smiles":"CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)OC)cc1","spectrum_id":"CCMSLIB00016226297","spectrum_index":13981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD-159020","exact_mass":551.158,"inchikey":"BOQQYCYLUTYLGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.166,"smiles":"COc1c(OCc2ccccc2)cc2c(c1)c(-c1cc3c(cc1)OCO3)c(C(=O)O)n2Cc1cc2c(cc1)OCO2","spectrum_id":"CCMSLIB00016226298","spectrum_index":13982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOE961","exact_mass":323.123,"inchikey":"CEVNGKJFJQJDMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.131,"smiles":"CC(=O)OCC(COC(C)=O)OCn1cnc2nc(N)ncc21","spectrum_id":"CCMSLIB00016226299","spectrum_index":13983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epanolol","exact_mass":369.169,"inchikey":"YARKMNAWFIMDKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.176,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016226300","spectrum_index":13984},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epanolol","exact_mass":369.169,"inchikey":"YARKMNAWFIMDKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.132,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016226301","spectrum_index":13985},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epanolol","exact_mass":369.169,"inchikey":"YARKMNAWFIMDKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.158,"smiles":"N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00016226302","spectrum_index":13986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ocfentanil","exact_mass":370.206,"inchikey":"NYISTOZKVCMVEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.214,"smiles":"COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1","spectrum_id":"CCMSLIB00016226303","spectrum_index":13987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piboserod","exact_mass":369.242,"inchikey":"KVCSJPATKXABRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.25,"smiles":"CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1","spectrum_id":"CCMSLIB00016226305","spectrum_index":13988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BVT-74316","exact_mass":416.141,"inchikey":"UPQJYTNALAIZCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.149,"smiles":"COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1","spectrum_id":"CCMSLIB00016226306","spectrum_index":13989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aliskiren","exact_mass":551.394,"inchikey":"UXOWGYHJODZGMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.402,"smiles":"COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016226307","spectrum_index":13990},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aliskiren","exact_mass":551.394,"inchikey":"UXOWGYHJODZGMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.384,"smiles":"COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016226308","spectrum_index":13991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clobazam","exact_mass":300.066,"inchikey":"CXOXHMZGEKVPMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.074,"smiles":"CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016226309","spectrum_index":13992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DN-108","exact_mass":366.104,"inchikey":"FTRMOJIRMFXZJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.111,"smiles":"O=C1NC(=O)C(Cc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)S1","spectrum_id":"CCMSLIB00016226310","spectrum_index":13993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162940","exact_mass":483.183,"inchikey":"DOOHZZJXWFXCPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.191,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC","spectrum_id":"CCMSLIB00016226311","spectrum_index":13994},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162940","exact_mass":483.183,"inchikey":"DOOHZZJXWFXCPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.173,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC","spectrum_id":"CCMSLIB00016226312","spectrum_index":13995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OLEANDRIN","exact_mass":576.329,"inchikey":"JLPDBLFIVFSOCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.336,"smiles":"COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1O","spectrum_id":"CCMSLIB00016226313","spectrum_index":13996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL78871","exact_mass":447.212,"inchikey":"YNBHAPKHWDNTMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.22,"smiles":"CCOC(=O)CN1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1","spectrum_id":"CCMSLIB00016226314","spectrum_index":13997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS967","exact_mass":347.05,"inchikey":"FEVBKJITJDHASC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.057,"smiles":"FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1","spectrum_id":"CCMSLIB00016226316","spectrum_index":13998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N'-Diacetyl-L-cystine","exact_mass":324.045,"inchikey":"YTPQSLLEROSACP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.053,"smiles":"CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016226317","spectrum_index":13999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10574370","exact_mass":300.105,"inchikey":"JUWJOIHRWOJXAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.113,"smiles":"CSC(=NCCCOc1c2ccncc2ccc1)NC#N","spectrum_id":"CCMSLIB00016226318","spectrum_index":14000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N6022","exact_mass":414.17,"inchikey":"YVPGZQLRPAGKLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.178,"smiles":"Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1","spectrum_id":"CCMSLIB00016226319","spectrum_index":14001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palonosetron","exact_mass":296.189,"inchikey":"CPZBLNMUGSZIPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.197,"smiles":"O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2","spectrum_id":"CCMSLIB00016226320","spectrum_index":14002},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alvimopan","exact_mass":424.236,"inchikey":"UPNUIXSCZBYVBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.226,"smiles":"CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cc(O)ccc1","spectrum_id":"CCMSLIB00016226321","spectrum_index":14003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alvimopan","exact_mass":424.236,"inchikey":"UPNUIXSCZBYVBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.244,"smiles":"CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cc(O)ccc1","spectrum_id":"CCMSLIB00016226322","spectrum_index":14004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bentazepam","exact_mass":296.099,"inchikey":"AIZFEOPQVZBNGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.107,"smiles":"O=C1CN=C(c2ccccc2)c2c(N1)sc1c2CCCC1","spectrum_id":"CCMSLIB00016226323","spectrum_index":14005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-151 free base","exact_mass":454.089,"inchikey":"PCOMIRCNMMNOAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.097,"smiles":"Cc1c(Oc2c(Nc3nc(C(O)CO)ns3)ncc(Sc3ccccn3)c2)cccn1","spectrum_id":"CCMSLIB00016226324","spectrum_index":14006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEFLUMOZIDE","exact_mass":394.181,"inchikey":"VEUGOXRZHKYDED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.189,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016226327","spectrum_index":14007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-53601 free base","exact_mass":336.165,"inchikey":"XNDCPFTULXRWQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.173,"smiles":"FC(COc1cc2c(cc1)c1ccccc1[nH]2)=C1CN2CCC1CC2","spectrum_id":"CCMSLIB00016226328","spectrum_index":14008},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RO 20-1724","exact_mass":278.163,"inchikey":"PDMUULPVBYQBBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.153,"smiles":"CCCCOc1c(OC)ccc(CC2CNC(=O)N2)c1","spectrum_id":"CCMSLIB00016226329","spectrum_index":14009},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sulochrin","exact_mass":332.09,"inchikey":"YJRLSCDUYLRBIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.08,"smiles":"COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(O)c1","spectrum_id":"CCMSLIB00016226330","spectrum_index":14010},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIFEVIROC","exact_mass":590.31,"inchikey":"JNSKQYZFEVKYDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.3,"smiles":"C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016226331","spectrum_index":14011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIFEVIROC","exact_mass":590.31,"inchikey":"JNSKQYZFEVKYDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.318,"smiles":"C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016226332","spectrum_index":14012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tifurac","exact_mass":326.062,"inchikey":"WNYGTKAHASSKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.07,"smiles":"CSc1ccc(C(=O)c2c3occc3cc(CC(=O)O)c2)cc1","spectrum_id":"CCMSLIB00016226333","spectrum_index":14013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lemildipine","exact_mass":456.086,"inchikey":"WTOVRSWDBLIFHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.093,"smiles":"COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016226334","spectrum_index":14014},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lemildipine","exact_mass":456.086,"inchikey":"WTOVRSWDBLIFHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.075,"smiles":"COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016226335","spectrum_index":14015},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tribenoside","exact_mass":478.235,"inchikey":"ULLNJSBQMBKOJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.199,"smiles":"CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O","spectrum_id":"CCMSLIB00016226336","spectrum_index":14016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tribenoside","exact_mass":478.235,"inchikey":"ULLNJSBQMBKOJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.243,"smiles":"CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O","spectrum_id":"CCMSLIB00016226337","spectrum_index":14017},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tribenoside","exact_mass":478.235,"inchikey":"ULLNJSBQMBKOJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.27,"smiles":"CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O","spectrum_id":"CCMSLIB00016226338","spectrum_index":14018},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tribenoside","exact_mass":478.235,"inchikey":"ULLNJSBQMBKOJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.225,"smiles":"CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O","spectrum_id":"CCMSLIB00016226339","spectrum_index":14019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL78871","exact_mass":447.212,"inchikey":"YNBHAPKHWDNTMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.22,"smiles":"CCOC(=O)CN1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1","spectrum_id":"CCMSLIB00016226340","spectrum_index":14020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N6022","exact_mass":414.169,"inchikey":"YVPGZQLRPAGKLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.177,"smiles":"Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1","spectrum_id":"CCMSLIB00016226341","spectrum_index":14021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rhodamine 123 free base","exact_mass":344.117,"inchikey":"FCGVBHISQBBIQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.125,"smiles":"COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2","spectrum_id":"CCMSLIB00016226342","spectrum_index":14022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIFEVIROC","exact_mass":590.31,"inchikey":"JNSKQYZFEVKYDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.318,"smiles":"C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016226343","spectrum_index":14023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS967","exact_mass":347.05,"inchikey":"FEVBKJITJDHASC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.058,"smiles":"FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1","spectrum_id":"CCMSLIB00016226344","spectrum_index":14024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N'-Diacetyl-L-cystine","exact_mass":324.045,"inchikey":"YTPQSLLEROSACP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.053,"smiles":"CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016226345","spectrum_index":14025},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N'-Diacetyl-L-cystine","exact_mass":324.045,"inchikey":"YTPQSLLEROSACP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.035,"smiles":"CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016226346","spectrum_index":14026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10574370","exact_mass":300.104,"inchikey":"JUWJOIHRWOJXAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.112,"smiles":"CSC(=NCCCOc1c2ccncc2ccc1)NC#N","spectrum_id":"CCMSLIB00016226347","spectrum_index":14027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-151 free base","exact_mass":454.088,"inchikey":"PCOMIRCNMMNOAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.096,"smiles":"Cc1c(Oc2c(Nc3nc(C(O)CO)ns3)ncc(Sc3ccccn3)c2)cccn1","spectrum_id":"CCMSLIB00016226348","spectrum_index":14028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEFLUMOZIDE","exact_mass":394.181,"inchikey":"VEUGOXRZHKYDED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.188,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016226349","spectrum_index":14029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tifurac","exact_mass":326.061,"inchikey":"WNYGTKAHASSKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.069,"smiles":"CSc1ccc(C(=O)c2c3occc3cc(CC(=O)O)c2)cc1","spectrum_id":"CCMSLIB00016226350","spectrum_index":14030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL78871","exact_mass":447.211,"inchikey":"YNBHAPKHWDNTMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.219,"smiles":"CCOC(=O)CN1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1","spectrum_id":"CCMSLIB00016226351","spectrum_index":14031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N6022","exact_mass":414.169,"inchikey":"YVPGZQLRPAGKLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.177,"smiles":"Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1","spectrum_id":"CCMSLIB00016226352","spectrum_index":14032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bentazepam","exact_mass":296.099,"inchikey":"AIZFEOPQVZBNGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.107,"smiles":"O=C1CN=C(c2ccccc2)c2c(N1)sc1c2CCCC1","spectrum_id":"CCMSLIB00016226353","spectrum_index":14033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rhodamine 123 free base","exact_mass":344.117,"inchikey":"FCGVBHISQBBIQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.125,"smiles":"COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2","spectrum_id":"CCMSLIB00016226354","spectrum_index":14034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIFEVIROC","exact_mass":590.31,"inchikey":"JNSKQYZFEVKYDB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.318,"smiles":"C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016226355","spectrum_index":14035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS967","exact_mass":347.05,"inchikey":"FEVBKJITJDHASC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.058,"smiles":"FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1","spectrum_id":"CCMSLIB00016226356","spectrum_index":14036},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N'-Diacetyl-L-cystine","exact_mass":324.045,"inchikey":"YTPQSLLEROSACP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.035,"smiles":"CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016226357","spectrum_index":14037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N'-Diacetyl-L-cystine","exact_mass":324.045,"inchikey":"YTPQSLLEROSACP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.053,"smiles":"CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00016226358","spectrum_index":14038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10574370","exact_mass":300.104,"inchikey":"JUWJOIHRWOJXAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.112,"smiles":"CSC(=NCCCOc1c2ccncc2ccc1)NC#N","spectrum_id":"CCMSLIB00016226359","spectrum_index":14039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AMG-151 free base","exact_mass":454.089,"inchikey":"PCOMIRCNMMNOAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.096,"smiles":"Cc1c(Oc2c(Nc3nc(C(O)CO)ns3)ncc(Sc3ccccn3)c2)cccn1","spectrum_id":"CCMSLIB00016226360","spectrum_index":14040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEFLUMOZIDE","exact_mass":394.181,"inchikey":"VEUGOXRZHKYDED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.189,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016226361","spectrum_index":14041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tifurac","exact_mass":326.061,"inchikey":"WNYGTKAHASSKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.069,"smiles":"CSc1ccc(C(=O)c2c3occc3cc(CC(=O)O)c2)cc1","spectrum_id":"CCMSLIB00016226362","spectrum_index":14042},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lemildipine","exact_mass":456.085,"inchikey":"WTOVRSWDBLIFHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.075,"smiles":"COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016226363","spectrum_index":14043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lemildipine","exact_mass":456.085,"inchikey":"WTOVRSWDBLIFHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.093,"smiles":"COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016226364","spectrum_index":14044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8425838","exact_mass":330.17,"inchikey":"VXCIAOFJRBBRMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.178,"smiles":"OC1CC(Oc2nc(N3CCNCC3)nc3ccccc23)CC1O","spectrum_id":"CCMSLIB00016226365","spectrum_index":14045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL24981","exact_mass":404.173,"inchikey":"NNPHPGSVPQWUHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.181,"smiles":"COc1c(N2CCN(CCCNc3nccc(C(N)=O)n3)CC2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016226366","spectrum_index":14046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"radicicol","exact_mass":364.072,"inchikey":"WYZWZEOGROVVHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.08,"smiles":"CC1CC2OC2C=CC=CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl","spectrum_id":"CCMSLIB00016226367","spectrum_index":14047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tribendilol","exact_mass":358.165,"inchikey":"ZYRINAZRTBCAEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.173,"smiles":"COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12","spectrum_id":"CCMSLIB00016226368","spectrum_index":14048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Florfenicol","exact_mass":357.0,"inchikey":"AYIRNRDRBQJXIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.008,"smiles":"CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1","spectrum_id":"CCMSLIB00016226370","spectrum_index":14049},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Florfenicol","exact_mass":357.001,"inchikey":"AYIRNRDRBQJXIF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.991,"smiles":"CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1","spectrum_id":"CCMSLIB00016226371","spectrum_index":14050},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1341224-83-6","exact_mass":568.241,"inchikey":"ZNSVOHSYDRPBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.23,"smiles":"O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016226372","spectrum_index":14051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1341224-83-6","exact_mass":568.241,"inchikey":"ZNSVOHSYDRPBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.249,"smiles":"O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016226373","spectrum_index":14052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159547","exact_mass":391.227,"inchikey":"LIGPGHOCLNHZQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.234,"smiles":"O=C(NCCC1CCN(CC2=Cc3ccccc3OC2)CC1)Nc1ccccc1","spectrum_id":"CCMSLIB00016226374","spectrum_index":14053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GMC 1-169","exact_mass":440.114,"inchikey":"XKXPMSXRABANAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.122,"smiles":"CN1CCN(C2=Nc3ccccc3Nc3c2cc(OS(=O)(=O)C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016226375","spectrum_index":14054},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.178,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.168,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016226376","spectrum_index":14055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.178,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.186,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016226377","spectrum_index":14056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(+)-Butaclamol","exact_mass":361.241,"inchikey":"ZZJYIKPMDIWRSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.249,"smiles":"CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4c3c(ccc4)C2C1","spectrum_id":"CCMSLIB00016226378","spectrum_index":14057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bemcentinib","exact_mass":506.291,"inchikey":"KXMZDGSRSGHMMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.299,"smiles":"Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2","spectrum_id":"CCMSLIB00016226379","spectrum_index":14058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cerberin","exact_mass":576.33,"inchikey":"UYQMTWMXBKEHJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.338,"smiles":"COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1OC(C)=O","spectrum_id":"CCMSLIB00016226380","spectrum_index":14059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Altiratinib","exact_mass":510.153,"inchikey":"GNNDEPIMDAZHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.16,"smiles":"O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1","spectrum_id":"CCMSLIB00016226381","spectrum_index":14060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-949","exact_mass":392.16,"inchikey":"JPTSIWRGXIZEOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.168,"smiles":"COc1cc2c(cc1)n(-c1ccccc1)c(C(=O)Nc1n[nH]nn1)c2OC(C)C","spectrum_id":"CCMSLIB00016226383","spectrum_index":14061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranlukast","exact_mass":481.176,"inchikey":"NBQKINXMPLXUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.183,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1","spectrum_id":"CCMSLIB00016226384","spectrum_index":14062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL24981","exact_mass":404.173,"inchikey":"NNPHPGSVPQWUHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.181,"smiles":"COc1c(N2CCN(CCCNc3nccc(C(N)=O)n3)CC2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016226385","spectrum_index":14063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"radicicol","exact_mass":364.071,"inchikey":"WYZWZEOGROVVHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.079,"smiles":"CC1CC2OC2C=CC=CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl","spectrum_id":"CCMSLIB00016226386","spectrum_index":14064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(+)-Butaclamol","exact_mass":361.241,"inchikey":"ZZJYIKPMDIWRSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.249,"smiles":"CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4c3c(ccc4)C2C1","spectrum_id":"CCMSLIB00016226387","spectrum_index":14065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tribendilol","exact_mass":358.164,"inchikey":"ZYRINAZRTBCAEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.172,"smiles":"COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12","spectrum_id":"CCMSLIB00016226388","spectrum_index":14066},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tribendilol","exact_mass":358.164,"inchikey":"ZYRINAZRTBCAEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.154,"smiles":"COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12","spectrum_id":"CCMSLIB00016226389","spectrum_index":14067},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1341224-83-6","exact_mass":568.24,"inchikey":"ZNSVOHSYDRPBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.23,"smiles":"O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016226390","spectrum_index":14068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1341224-83-6","exact_mass":568.24,"inchikey":"ZNSVOHSYDRPBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.248,"smiles":"O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016226391","spectrum_index":14069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carprazidil","exact_mass":291.097,"inchikey":"LIQCCUFOYBAGQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.105,"smiles":"COC(=O)Nc1cc(N2CC=CCC2)nc2nc(=O)on12","spectrum_id":"CCMSLIB00016226392","spectrum_index":14070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159547","exact_mass":391.227,"inchikey":"LIGPGHOCLNHZQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.235,"smiles":"O=C(NCCC1CCN(CC2=Cc3ccccc3OC2)CC1)Nc1ccccc1","spectrum_id":"CCMSLIB00016226393","spectrum_index":14071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GMC 1-169","exact_mass":440.114,"inchikey":"XKXPMSXRABANAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.122,"smiles":"CN1CCN(C2=Nc3ccccc3Nc3c2cc(OS(=O)(=O)C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016226394","spectrum_index":14072},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.178,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.168,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016226395","spectrum_index":14073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.178,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.186,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016226396","spectrum_index":14074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bemcentinib","exact_mass":506.291,"inchikey":"KXMZDGSRSGHMMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.298,"smiles":"Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2","spectrum_id":"CCMSLIB00016226397","spectrum_index":14075},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Altiratinib","exact_mass":510.151,"inchikey":"GNNDEPIMDAZHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.141,"smiles":"O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1","spectrum_id":"CCMSLIB00016226398","spectrum_index":14076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Altiratinib","exact_mass":510.151,"inchikey":"GNNDEPIMDAZHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.159,"smiles":"O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1","spectrum_id":"CCMSLIB00016226399","spectrum_index":14077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-949","exact_mass":392.16,"inchikey":"JPTSIWRGXIZEOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.168,"smiles":"COc1cc2c(cc1)n(-c1ccccc1)c(C(=O)Nc1n[nH]nn1)c2OC(C)C","spectrum_id":"CCMSLIB00016226400","spectrum_index":14078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranlukast","exact_mass":481.175,"inchikey":"NBQKINXMPLXUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.183,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1","spectrum_id":"CCMSLIB00016226401","spectrum_index":14079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"radicicol","exact_mass":364.072,"inchikey":"WYZWZEOGROVVHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.08,"smiles":"CC1CC2OC2C=CC=CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl","spectrum_id":"CCMSLIB00016226403","spectrum_index":14080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(+)-Butaclamol","exact_mass":361.241,"inchikey":"ZZJYIKPMDIWRSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.249,"smiles":"CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4c3c(ccc4)C2C1","spectrum_id":"CCMSLIB00016226404","spectrum_index":14081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bemcentinib","exact_mass":506.29,"inchikey":"KXMZDGSRSGHMMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.298,"smiles":"Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2","spectrum_id":"CCMSLIB00016226405","spectrum_index":14082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tribendilol","exact_mass":358.164,"inchikey":"ZYRINAZRTBCAEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.172,"smiles":"COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12","spectrum_id":"CCMSLIB00016226406","spectrum_index":14083},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tribendilol","exact_mass":358.164,"inchikey":"ZYRINAZRTBCAEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.154,"smiles":"COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12","spectrum_id":"CCMSLIB00016226407","spectrum_index":14084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL24981","exact_mass":404.173,"inchikey":"NNPHPGSVPQWUHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.181,"smiles":"COc1c(N2CCN(CCCNc3nccc(C(N)=O)n3)CC2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016226408","spectrum_index":14085},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL24981","exact_mass":404.173,"inchikey":"NNPHPGSVPQWUHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.163,"smiles":"COc1c(N2CCN(CCCNc3nccc(C(N)=O)n3)CC2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016226409","spectrum_index":14086},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1341224-83-6","exact_mass":568.24,"inchikey":"ZNSVOHSYDRPBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.23,"smiles":"O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016226410","spectrum_index":14087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1341224-83-6","exact_mass":568.24,"inchikey":"ZNSVOHSYDRPBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.248,"smiles":"O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016226411","spectrum_index":14088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carprazidil","exact_mass":291.097,"inchikey":"LIQCCUFOYBAGQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.105,"smiles":"COC(=O)Nc1cc(N2CC=CCC2)nc2nc(=O)on12","spectrum_id":"CCMSLIB00016226412","spectrum_index":14089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159547","exact_mass":391.227,"inchikey":"LIGPGHOCLNHZQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.234,"smiles":"O=C(NCCC1CCN(CC2=Cc3ccccc3OC2)CC1)Nc1ccccc1","spectrum_id":"CCMSLIB00016226413","spectrum_index":14090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GMC 1-169","exact_mass":440.113,"inchikey":"XKXPMSXRABANAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.121,"smiles":"CN1CCN(C2=Nc3ccccc3Nc3c2cc(OS(=O)(=O)C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016226414","spectrum_index":14091},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.177,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.167,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016226415","spectrum_index":14092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-346086","exact_mass":477.177,"inchikey":"WNDIAFXQKOHFLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.185,"smiles":"O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016226416","spectrum_index":14093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Altiratinib","exact_mass":510.151,"inchikey":"GNNDEPIMDAZHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.159,"smiles":"O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1","spectrum_id":"CCMSLIB00016226417","spectrum_index":14094},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Altiratinib","exact_mass":510.151,"inchikey":"GNNDEPIMDAZHRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.141,"smiles":"O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1","spectrum_id":"CCMSLIB00016226418","spectrum_index":14095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CI-949","exact_mass":392.159,"inchikey":"JPTSIWRGXIZEOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.167,"smiles":"COc1cc2c(cc1)n(-c1ccccc1)c(C(=O)Nc1n[nH]nn1)c2OC(C)C","spectrum_id":"CCMSLIB00016226419","spectrum_index":14096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranlukast","exact_mass":481.175,"inchikey":"NBQKINXMPLXUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.183,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1","spectrum_id":"CCMSLIB00016226420","spectrum_index":14097},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pranlukast","exact_mass":481.175,"inchikey":"NBQKINXMPLXUET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.165,"smiles":"O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1","spectrum_id":"CCMSLIB00016226421","spectrum_index":14098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pentiapine","exact_mass":299.121,"inchikey":"FACMWMBWGSPRKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.128,"smiles":"CN1CCN(C2=Nc3ccccc3Sc3nccn23)CC1","spectrum_id":"CCMSLIB00016226422","spectrum_index":14099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXETIMIDE","exact_mass":362.2,"inchikey":"LQQIVYSCPWCSSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.208,"smiles":"O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016226423","spectrum_index":14100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metipranolol","exact_mass":309.194,"inchikey":"BQIPXWYNLPYNHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.202,"smiles":"CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C","spectrum_id":"CCMSLIB00016226424","spectrum_index":14101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"95999-12-5","exact_mass":275.225,"inchikey":"BTOJYCTUJJHANF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.233,"smiles":"CCCN(CCC)C1CCc2c(cccc2OC)C1C","spectrum_id":"CCMSLIB00016226425","spectrum_index":14102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mavacoxib","exact_mass":385.051,"inchikey":"TTZNQDOUNXBMJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.059,"smiles":"NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016226426","spectrum_index":14103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"64854-64-4","exact_mass":603.273,"inchikey":"HYZHONGSQNXMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.281,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]","spectrum_id":"CCMSLIB00016226427","spectrum_index":14104},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"64854-64-4","exact_mass":603.273,"inchikey":"HYZHONGSQNXMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.263,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]","spectrum_id":"CCMSLIB00016226428","spectrum_index":14105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Minnelide free acid","exact_mass":470.133,"inchikey":"QROUIGQWVUTWFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.141,"smiles":"CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OCOP(=O)(O)O","spectrum_id":"CCMSLIB00016226429","spectrum_index":14106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.142,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.15,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226430","spectrum_index":14107},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.142,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.132,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226431","spectrum_index":14108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"931409-24-4","exact_mass":444.242,"inchikey":"WGOJWDWKHJHXSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.25,"smiles":"CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1","spectrum_id":"CCMSLIB00016226432","spectrum_index":14109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetrazepam","exact_mass":288.103,"inchikey":"IQWYAQCHYZHJOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.111,"smiles":"CN1C(=O)CN=C(C2=CCCCC2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016226433","spectrum_index":14110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol","exact_mass":377.102,"inchikey":"NZEBWFSFYQECNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.11,"smiles":"CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016226434","spectrum_index":14111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-707035","exact_mass":410.107,"inchikey":"VNIWZCGZPBJWBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.115,"smiles":"Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O","spectrum_id":"CCMSLIB00016226435","spectrum_index":14112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHANDROSTENOLONE","exact_mass":300.209,"inchikey":"XWALNWXLMVGSFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.217,"smiles":"CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O","spectrum_id":"CCMSLIB00016226436","spectrum_index":14113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118101-09-0","exact_mass":398.175,"inchikey":"KDFQABSFVYLGPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.183,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016226437","spectrum_index":14114},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118101-09-0","exact_mass":398.175,"inchikey":"KDFQABSFVYLGPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.165,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016226438","spectrum_index":14115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2614W94","exact_mass":344.032,"inchikey":"ZWKJZNQUILFRHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.04,"smiles":"CC(Oc1cc2c(cc1)S(=O)(=O)c1ccccc1O2)C(F)(F)F","spectrum_id":"CCMSLIB00016226439","spectrum_index":14116},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2614W94","exact_mass":344.032,"inchikey":"ZWKJZNQUILFRHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.022,"smiles":"CC(Oc1cc2c(cc1)S(=O)(=O)c1ccccc1O2)C(F)(F)F","spectrum_id":"CCMSLIB00016226440","spectrum_index":14117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLOCORTOLONE PIVALATE","exact_mass":494.223,"inchikey":"SXYZQZLHAIHKKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.231,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016226441","spectrum_index":14118},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLOCORTOLONE PIVALATE","exact_mass":494.223,"inchikey":"SXYZQZLHAIHKKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.22,"smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016226442","spectrum_index":14119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pentiapine","exact_mass":299.121,"inchikey":"FACMWMBWGSPRKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.128,"smiles":"CN1CCN(C2=Nc3ccccc3Sc3nccn23)CC1","spectrum_id":"CCMSLIB00016226443","spectrum_index":14120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXETIMIDE","exact_mass":362.2,"inchikey":"LQQIVYSCPWCSSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.208,"smiles":"O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016226444","spectrum_index":14121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metipranolol","exact_mass":309.194,"inchikey":"BQIPXWYNLPYNHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.202,"smiles":"CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C","spectrum_id":"CCMSLIB00016226445","spectrum_index":14122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetrazepam","exact_mass":288.103,"inchikey":"IQWYAQCHYZHJOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.111,"smiles":"CN1C(=O)CN=C(C2=CCCCC2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016226446","spectrum_index":14123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amitriptyline","exact_mass":277.183,"inchikey":"KRMDCWKBEZIMAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.191,"smiles":"CN(C)CCC=C1c2ccccc2CCc2ccccc12","spectrum_id":"CCMSLIB00016226447","spectrum_index":14124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2614W94","exact_mass":344.032,"inchikey":"ZWKJZNQUILFRHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.04,"smiles":"CC(Oc1cc2c(cc1)S(=O)(=O)c1ccccc1O2)C(F)(F)F","spectrum_id":"CCMSLIB00016226448","spectrum_index":14125},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"64854-64-4","exact_mass":603.272,"inchikey":"HYZHONGSQNXMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.262,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]","spectrum_id":"CCMSLIB00016226449","spectrum_index":14126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"64854-64-4","exact_mass":603.272,"inchikey":"HYZHONGSQNXMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.28,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]","spectrum_id":"CCMSLIB00016226450","spectrum_index":14127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.142,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.15,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226451","spectrum_index":14128},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.142,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.132,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226452","spectrum_index":14129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"931409-24-4","exact_mass":444.242,"inchikey":"WGOJWDWKHJHXSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.25,"smiles":"CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1","spectrum_id":"CCMSLIB00016226453","spectrum_index":14130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol","exact_mass":377.103,"inchikey":"NZEBWFSFYQECNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.11,"smiles":"CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016226454","spectrum_index":14131},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-707035","exact_mass":410.106,"inchikey":"VNIWZCGZPBJWBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.096,"smiles":"Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O","spectrum_id":"CCMSLIB00016226455","spectrum_index":14132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHANDROSTENOLONE","exact_mass":300.209,"inchikey":"XWALNWXLMVGSFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.217,"smiles":"CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O","spectrum_id":"CCMSLIB00016226456","spectrum_index":14133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118101-09-0","exact_mass":398.175,"inchikey":"KDFQABSFVYLGPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.183,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016226457","spectrum_index":14134},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118101-09-0","exact_mass":398.175,"inchikey":"KDFQABSFVYLGPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.165,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016226458","spectrum_index":14135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6634-56-6","exact_mass":484.266,"inchikey":"JWNUBAIGCVTLMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.274,"smiles":"CC(CCC(=O)O)(c1cc(CN2CCOCC2)c(O)cc1)c1cc(CN2CCOCC2)c(O)cc1","spectrum_id":"CCMSLIB00016226459","spectrum_index":14136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pentiapine","exact_mass":299.121,"inchikey":"FACMWMBWGSPRKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.129,"smiles":"CN1CCN(C2=Nc3ccccc3Sc3nccn23)CC1","spectrum_id":"CCMSLIB00016226460","spectrum_index":14137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Metipranolol","exact_mass":309.194,"inchikey":"BQIPXWYNLPYNHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.202,"smiles":"CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C","spectrum_id":"CCMSLIB00016226461","spectrum_index":14138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tetrazepam","exact_mass":288.103,"inchikey":"IQWYAQCHYZHJOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.111,"smiles":"CN1C(=O)CN=C(C2=CCCCC2)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016226462","spectrum_index":14139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amitriptyline","exact_mass":277.184,"inchikey":"KRMDCWKBEZIMAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.191,"smiles":"CN(C)CCC=C1c2ccccc2CCc2ccccc12","spectrum_id":"CCMSLIB00016226463","spectrum_index":14140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2614W94","exact_mass":344.033,"inchikey":"ZWKJZNQUILFRHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.04,"smiles":"CC(Oc1cc2c(cc1)S(=O)(=O)c1ccccc1O2)C(F)(F)F","spectrum_id":"CCMSLIB00016226464","spectrum_index":14141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"64854-64-4","exact_mass":603.272,"inchikey":"HYZHONGSQNXMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.28,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]","spectrum_id":"CCMSLIB00016226465","spectrum_index":14142},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"64854-64-4","exact_mass":603.272,"inchikey":"HYZHONGSQNXMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":626.262,"smiles":"CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]","spectrum_id":"CCMSLIB00016226466","spectrum_index":14143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.141,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.149,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226467","spectrum_index":14144},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.141,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.131,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226468","spectrum_index":14145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXETIMIDE","exact_mass":362.2,"inchikey":"LQQIVYSCPWCSSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.208,"smiles":"O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016226469","spectrum_index":14146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"931409-24-4","exact_mass":444.242,"inchikey":"WGOJWDWKHJHXSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.25,"smiles":"CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1","spectrum_id":"CCMSLIB00016226470","spectrum_index":14147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol","exact_mass":377.103,"inchikey":"NZEBWFSFYQECNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.111,"smiles":"CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016226471","spectrum_index":14148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHANDROSTENOLONE","exact_mass":300.209,"inchikey":"XWALNWXLMVGSFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.217,"smiles":"CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O","spectrum_id":"CCMSLIB00016226472","spectrum_index":14149},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118101-09-0","exact_mass":398.174,"inchikey":"KDFQABSFVYLGPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.164,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016226473","spectrum_index":14150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"118101-09-0","exact_mass":398.174,"inchikey":"KDFQABSFVYLGPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.182,"smiles":"Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1","spectrum_id":"CCMSLIB00016226474","spectrum_index":14151},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXETIMIDE","exact_mass":362.193,"inchikey":"LQQIVYSCPWCSSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.182,"smiles":"O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1","spectrum_id":"CCMSLIB00016226475","spectrum_index":14152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4991W93","exact_mass":313.18,"inchikey":"JLDUTSKKXXJGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.187,"smiles":"CN(C)C1CC(c2c[nH]c3c2cc(CC2COC(=O)N2)cc3)C1","spectrum_id":"CCMSLIB00016226476","spectrum_index":14153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linagliptin","exact_mass":472.234,"inchikey":"LTXREWYXXSTFRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.242,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C","spectrum_id":"CCMSLIB00016226477","spectrum_index":14154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rodocaine","exact_mass":320.166,"inchikey":"ICLIXBRUSBYXEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.174,"smiles":"Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1","spectrum_id":"CCMSLIB00016226478","spectrum_index":14155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC672431","exact_mass":538.255,"inchikey":"HNDAPGXWFDLKOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.263,"smiles":"NC(=O)C1CC(=O)NCCCC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1","spectrum_id":"CCMSLIB00016226479","spectrum_index":14156},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apimostinel","exact_mass":503.274,"inchikey":"DVBUEXCIEIAXPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.264,"smiles":"CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O","spectrum_id":"CCMSLIB00016226480","spectrum_index":14157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apimostinel","exact_mass":503.274,"inchikey":"DVBUEXCIEIAXPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.282,"smiles":"CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O","spectrum_id":"CCMSLIB00016226481","spectrum_index":14158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Delimotecan","exact_mass":620.26,"inchikey":"MWOPHYKKEDTKAZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":621.267,"smiles":"CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(OCCCNC(=O)CNC(=O)CNC(=O)CN)cc2","spectrum_id":"CCMSLIB00016226482","spectrum_index":14159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIMAZOSIN","exact_mass":435.212,"inchikey":"YNZXWQJZEDLQEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.22,"smiles":"COc1c(OC)c(OC)c2nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc(N)c2c1","spectrum_id":"CCMSLIB00016226483","spectrum_index":14160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxorubicin","exact_mass":543.174,"inchikey":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.181,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016226484","spectrum_index":14161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1254035-84-1","exact_mass":462.191,"inchikey":"BKKPIQPFRAPEAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.199,"smiles":"COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1","spectrum_id":"CCMSLIB00016226486","spectrum_index":14162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3134","exact_mass":457.199,"inchikey":"ZWUFGBNOUKQGBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.206,"smiles":"Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1","spectrum_id":"CCMSLIB00016226487","spectrum_index":14163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol","exact_mass":377.103,"inchikey":"NZEBWFSFYQECNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.11,"smiles":"CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016226488","spectrum_index":14164},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etripamil","exact_mass":452.268,"inchikey":"VAZNEHLGJGSQEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.258,"smiles":"COC(=O)c1cccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)c1","spectrum_id":"CCMSLIB00016226489","spectrum_index":14165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etripamil","exact_mass":452.268,"inchikey":"VAZNEHLGJGSQEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.276,"smiles":"COC(=O)c1cccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)c1","spectrum_id":"CCMSLIB00016226490","spectrum_index":14166},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefetamet pivoxil","exact_mass":511.12,"inchikey":"DASYMCLQENWCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.109,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016226491","spectrum_index":14167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefetamet pivoxil","exact_mass":511.12,"inchikey":"DASYMCLQENWCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.127,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016226492","spectrum_index":14168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL561074","exact_mass":330.268,"inchikey":"PYKUTRHZEJHOFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.276,"smiles":"CCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C","spectrum_id":"CCMSLIB00016226493","spectrum_index":14169},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL561074","exact_mass":330.267,"inchikey":"PYKUTRHZEJHOFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.257,"smiles":"CCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C","spectrum_id":"CCMSLIB00016226494","spectrum_index":14170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norethindrone","exact_mass":298.193,"inchikey":"VIKNJXKGJWUCNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.201,"smiles":"C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C","spectrum_id":"CCMSLIB00016226495","spectrum_index":14171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gangamicin","exact_mass":284.153,"inchikey":"UCBSXTTUNYWOCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.161,"smiles":"O=C1C(NC2CCCCCCC2)=CC(=O)c2c1cccn2","spectrum_id":"CCMSLIB00016226496","spectrum_index":14172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selexipag","exact_mass":496.215,"inchikey":"QXWZQTURMXZVHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.222,"smiles":"CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1","spectrum_id":"CCMSLIB00016226497","spectrum_index":14173},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.172,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.162,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226498","spectrum_index":14174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.172,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.18,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226499","spectrum_index":14175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9452900","exact_mass":413.162,"inchikey":"FBBNYSDJDZOGMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.17,"smiles":"COC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016226500","spectrum_index":14176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4991W93","exact_mass":313.179,"inchikey":"JLDUTSKKXXJGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.187,"smiles":"CN(C)C1CC(c2c[nH]c3c2cc(CC2COC(=O)N2)cc3)C1","spectrum_id":"CCMSLIB00016226502","spectrum_index":14177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rodocaine","exact_mass":320.166,"inchikey":"ICLIXBRUSBYXEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.174,"smiles":"Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1","spectrum_id":"CCMSLIB00016226503","spectrum_index":14178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1254035-84-1","exact_mass":462.19,"inchikey":"BKKPIQPFRAPEAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.198,"smiles":"COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1","spectrum_id":"CCMSLIB00016226504","spectrum_index":14179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL561074","exact_mass":330.268,"inchikey":"PYKUTRHZEJHOFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.275,"smiles":"CCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C","spectrum_id":"CCMSLIB00016226505","spectrum_index":14180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC672431","exact_mass":538.253,"inchikey":"HNDAPGXWFDLKOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.261,"smiles":"NC(=O)C1CC(=O)NCCCC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1","spectrum_id":"CCMSLIB00016226506","spectrum_index":14181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apimostinel","exact_mass":503.274,"inchikey":"DVBUEXCIEIAXPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.282,"smiles":"CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O","spectrum_id":"CCMSLIB00016226507","spectrum_index":14182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIMAZOSIN","exact_mass":435.212,"inchikey":"YNZXWQJZEDLQEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.22,"smiles":"COc1c(OC)c(OC)c2nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc(N)c2c1","spectrum_id":"CCMSLIB00016226509","spectrum_index":14183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxorubicin","exact_mass":543.174,"inchikey":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.182,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016226510","spectrum_index":14184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Demoxepam","exact_mass":286.051,"inchikey":"PSADRZMLSXCSAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.059,"smiles":"O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1","spectrum_id":"CCMSLIB00016226511","spectrum_index":14185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3134","exact_mass":457.198,"inchikey":"ZWUFGBNOUKQGBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.206,"smiles":"Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1","spectrum_id":"CCMSLIB00016226512","spectrum_index":14186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol","exact_mass":377.102,"inchikey":"NZEBWFSFYQECNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.11,"smiles":"CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016226513","spectrum_index":14187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefetamet pivoxil","exact_mass":511.12,"inchikey":"DASYMCLQENWCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.128,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016226514","spectrum_index":14188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gangamicin","exact_mass":284.153,"inchikey":"UCBSXTTUNYWOCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.16,"smiles":"O=C1C(NC2CCCCCCC2)=CC(=O)c2c1cccn2","spectrum_id":"CCMSLIB00016226517","spectrum_index":14189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selexipag","exact_mass":496.215,"inchikey":"QXWZQTURMXZVHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.223,"smiles":"CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1","spectrum_id":"CCMSLIB00016226518","spectrum_index":14190},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.174,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.163,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226519","spectrum_index":14191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.174,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.181,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226520","spectrum_index":14192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9452900","exact_mass":413.163,"inchikey":"FBBNYSDJDZOGMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.171,"smiles":"COC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016226521","spectrum_index":14193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"119256-94-9","exact_mass":417.267,"inchikey":"PVZFWDHLBCYJIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.275,"smiles":"CCCCC1(CCCC)CCc2c(cccc2OCc2nc3ccccc3cc2)C1O","spectrum_id":"CCMSLIB00016226522","spectrum_index":14194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4991W93","exact_mass":313.179,"inchikey":"JLDUTSKKXXJGGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.187,"smiles":"CN(C)C1CC(c2c[nH]c3c2cc(CC2COC(=O)N2)cc3)C1","spectrum_id":"CCMSLIB00016226523","spectrum_index":14195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rodocaine","exact_mass":320.166,"inchikey":"ICLIXBRUSBYXEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.174,"smiles":"Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1","spectrum_id":"CCMSLIB00016226524","spectrum_index":14196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL561074","exact_mass":330.268,"inchikey":"PYKUTRHZEJHOFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.276,"smiles":"CCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C","spectrum_id":"CCMSLIB00016226525","spectrum_index":14197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC672431","exact_mass":538.254,"inchikey":"HNDAPGXWFDLKOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.262,"smiles":"NC(=O)C1CC(=O)NCCCC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1","spectrum_id":"CCMSLIB00016226526","spectrum_index":14198},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apimostinel","exact_mass":503.274,"inchikey":"DVBUEXCIEIAXPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.264,"smiles":"CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O","spectrum_id":"CCMSLIB00016226527","spectrum_index":14199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apimostinel","exact_mass":503.274,"inchikey":"DVBUEXCIEIAXPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.282,"smiles":"CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O","spectrum_id":"CCMSLIB00016226528","spectrum_index":14200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIMAZOSIN","exact_mass":435.212,"inchikey":"YNZXWQJZEDLQEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.22,"smiles":"COc1c(OC)c(OC)c2nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc(N)c2c1","spectrum_id":"CCMSLIB00016226529","spectrum_index":14201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxorubicin","exact_mass":543.173,"inchikey":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.181,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016226530","spectrum_index":14202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1254035-84-1","exact_mass":462.19,"inchikey":"BKKPIQPFRAPEAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.198,"smiles":"COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1","spectrum_id":"CCMSLIB00016226531","spectrum_index":14203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Demoxepam","exact_mass":286.051,"inchikey":"PSADRZMLSXCSAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.059,"smiles":"O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1","spectrum_id":"CCMSLIB00016226533","spectrum_index":14204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3134","exact_mass":457.198,"inchikey":"ZWUFGBNOUKQGBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.206,"smiles":"Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1","spectrum_id":"CCMSLIB00016226534","spectrum_index":14205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol","exact_mass":377.103,"inchikey":"NZEBWFSFYQECNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.11,"smiles":"CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016226535","spectrum_index":14206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefetamet pivoxil","exact_mass":511.12,"inchikey":"DASYMCLQENWCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.128,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016226536","spectrum_index":14207},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefetamet pivoxil","exact_mass":511.12,"inchikey":"DASYMCLQENWCJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.11,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016226537","spectrum_index":14208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Gangamicin","exact_mass":284.152,"inchikey":"UCBSXTTUNYWOCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.16,"smiles":"O=C1C(NC2CCCCCCC2)=CC(=O)c2c1cccn2","spectrum_id":"CCMSLIB00016226538","spectrum_index":14209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selexipag","exact_mass":496.215,"inchikey":"QXWZQTURMXZVHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.223,"smiles":"CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1","spectrum_id":"CCMSLIB00016226540","spectrum_index":14210},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.173,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.163,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226541","spectrum_index":14211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ragaglitazar","exact_mass":419.173,"inchikey":"WMUIIGVAWPWQAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.181,"smiles":"CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226542","spectrum_index":14212},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9452900","exact_mass":413.163,"inchikey":"FBBNYSDJDZOGMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.153,"smiles":"COC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016226543","spectrum_index":14213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9452900","exact_mass":413.163,"inchikey":"FBBNYSDJDZOGMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.171,"smiles":"COC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1","spectrum_id":"CCMSLIB00016226544","spectrum_index":14214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zolunicant","exact_mass":368.21,"inchikey":"DTJQBBHYRQYDEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.218,"smiles":"COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13","spectrum_id":"CCMSLIB00016226545","spectrum_index":14215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.142,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.15,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226546","spectrum_index":14216},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.142,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.132,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226547","spectrum_index":14217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thonzylamine","exact_mass":286.18,"inchikey":"GULNIHOSWFYMRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.188,"smiles":"COc1ccc(CN(CCN(C)C)c2ncccn2)cc1","spectrum_id":"CCMSLIB00016226548","spectrum_index":14218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trabodenoson","exact_mass":380.145,"inchikey":"AQLVRTWKJDTWQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.153,"smiles":"O=[N+]([O-])OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016226549","spectrum_index":14219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-16618 free base","exact_mass":344.164,"inchikey":"GDMFQEYMRVQWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.172,"smiles":"N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016226550","spectrum_index":14220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"100241-46-1","exact_mass":284.164,"inchikey":"DDOAUTHWSCUHQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.172,"smiles":"COc1nnc(N2CCN(c3cccc(C)c3)CC2)cc1","spectrum_id":"CCMSLIB00016226551","spectrum_index":14221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolnapersine","exact_mass":322.204,"inchikey":"ZYGBSDBJSDMKLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.212,"smiles":"Cc1ccccc1N1CCN(C2CCc3c(ccc(O)c3)C2)CC1","spectrum_id":"CCMSLIB00016226552","spectrum_index":14222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone hemisuccinate","exact_mass":462.225,"inchikey":"VWQWXZAWFPZJDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.233,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016226553","spectrum_index":14223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DSM421","exact_mass":358.097,"inchikey":"HDLFZCDEGAWEFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.105,"smiles":"Cc1nc2nc(C(C)(F)F)nn2c(Nc2cnc(C(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00016226554","spectrum_index":14224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.225,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016226555","spectrum_index":14225},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.207,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016226556","spectrum_index":14226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BVT-14225","exact_mass":401.064,"inchikey":"PNFMZAHWOASGJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.071,"smiles":"CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2c(C)c(Cl)ccc2)n1","spectrum_id":"CCMSLIB00016226557","spectrum_index":14227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1779419","exact_mass":622.166,"inchikey":"CCDGXHHJZYGCCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.174,"smiles":"CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1","spectrum_id":"CCMSLIB00016226558","spectrum_index":14228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXAMETHASONE ACETATE","exact_mass":434.211,"inchikey":"AKUJBENLRBOFTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.218,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016226559","spectrum_index":14229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEGESTROL ACETATE","exact_mass":384.23,"inchikey":"RQZAXGRLVPAYTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.238,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016226560","spectrum_index":14230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXCHLORPHENIRAMINE","exact_mass":274.124,"inchikey":"SOYKEARSMXGVTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.132,"smiles":"CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016226561","spectrum_index":14231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thonzylamine","exact_mass":286.179,"inchikey":"GULNIHOSWFYMRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.187,"smiles":"COc1ccc(CN(CCN(C)C)c2ncccn2)cc1","spectrum_id":"CCMSLIB00016226562","spectrum_index":14232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trabodenoson","exact_mass":380.144,"inchikey":"AQLVRTWKJDTWQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.152,"smiles":"O=[N+]([O-])OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016226563","spectrum_index":14233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zolunicant","exact_mass":368.21,"inchikey":"DTJQBBHYRQYDEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.218,"smiles":"COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13","spectrum_id":"CCMSLIB00016226564","spectrum_index":14234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolnapersine","exact_mass":322.204,"inchikey":"ZYGBSDBJSDMKLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.212,"smiles":"Cc1ccccc1N1CCN(C2CCc3c(ccc(O)c3)C2)CC1","spectrum_id":"CCMSLIB00016226565","spectrum_index":14235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clenbuterol","exact_mass":276.08,"inchikey":"STJMRWALKKWQGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.088,"smiles":"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1","spectrum_id":"CCMSLIB00016226566","spectrum_index":14236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.142,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.15,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226567","spectrum_index":14237},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.142,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.132,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226568","spectrum_index":14238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-16618 free base","exact_mass":344.163,"inchikey":"GDMFQEYMRVQWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.171,"smiles":"N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016226569","spectrum_index":14239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cipamfylline","exact_mass":275.138,"inchikey":"KSPYMJJKQMWWNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.146,"smiles":"Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1","spectrum_id":"CCMSLIB00016226570","spectrum_index":14240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone hemisuccinate","exact_mass":462.224,"inchikey":"VWQWXZAWFPZJDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.232,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016226572","spectrum_index":14241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DSM421","exact_mass":358.097,"inchikey":"HDLFZCDEGAWEFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.105,"smiles":"Cc1nc2nc(C(C)(F)F)nn2c(Nc2cnc(C(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00016226573","spectrum_index":14242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.225,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016226575","spectrum_index":14243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1779419","exact_mass":622.166,"inchikey":"CCDGXHHJZYGCCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.174,"smiles":"CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1","spectrum_id":"CCMSLIB00016226576","spectrum_index":14244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXAMETHASONE ACETATE","exact_mass":434.21,"inchikey":"AKUJBENLRBOFTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.218,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016226577","spectrum_index":14245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEGESTROL ACETATE","exact_mass":384.23,"inchikey":"RQZAXGRLVPAYTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.238,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016226578","spectrum_index":14246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXCHLORPHENIRAMINE","exact_mass":274.123,"inchikey":"SOYKEARSMXGVTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.131,"smiles":"CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016226579","spectrum_index":14247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thonzylamine","exact_mass":286.18,"inchikey":"GULNIHOSWFYMRN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.188,"smiles":"COc1ccc(CN(CCN(C)C)c2ncccn2)cc1","spectrum_id":"CCMSLIB00016226580","spectrum_index":14248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trabodenoson","exact_mass":380.144,"inchikey":"AQLVRTWKJDTWQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.152,"smiles":"O=[N+]([O-])OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016226581","spectrum_index":14249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zolunicant","exact_mass":368.21,"inchikey":"DTJQBBHYRQYDEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.218,"smiles":"COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13","spectrum_id":"CCMSLIB00016226582","spectrum_index":14250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tolnapersine","exact_mass":322.204,"inchikey":"ZYGBSDBJSDMKLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.212,"smiles":"Cc1ccccc1N1CCN(C2CCc3c(ccc(O)c3)C2)CC1","spectrum_id":"CCMSLIB00016226583","spectrum_index":14251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1779419","exact_mass":622.165,"inchikey":"CCDGXHHJZYGCCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.173,"smiles":"CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1","spectrum_id":"CCMSLIB00016226584","spectrum_index":14252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clenbuterol","exact_mass":276.079,"inchikey":"STJMRWALKKWQGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.087,"smiles":"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1","spectrum_id":"CCMSLIB00016226586","spectrum_index":14253},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.141,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.131,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226587","spectrum_index":14254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate","exact_mass":474.141,"inchikey":"ZBSURXIIEJERBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.149,"smiles":"COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226588","spectrum_index":14255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"F-16618 free base","exact_mass":344.164,"inchikey":"GDMFQEYMRVQWAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.171,"smiles":"N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1","spectrum_id":"CCMSLIB00016226589","spectrum_index":14256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cipamfylline","exact_mass":275.138,"inchikey":"KSPYMJJKQMWWNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.146,"smiles":"Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1","spectrum_id":"CCMSLIB00016226590","spectrum_index":14257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortisone hemisuccinate","exact_mass":462.225,"inchikey":"VWQWXZAWFPZJDA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.233,"smiles":"CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016226592","spectrum_index":14258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DSM421","exact_mass":358.097,"inchikey":"HDLFZCDEGAWEFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.105,"smiles":"Cc1nc2nc(C(C)(F)F)nn2c(Nc2cnc(C(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00016226593","spectrum_index":14259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.225,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016226594","spectrum_index":14260},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.207,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016226595","spectrum_index":14261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEXAMETHASONE ACETATE","exact_mass":434.21,"inchikey":"AKUJBENLRBOFTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.218,"smiles":"CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016226596","spectrum_index":14262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hydroxydione hydrogen succinate","exact_mass":432.251,"inchikey":"KLRNMIUKAXHHFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.259,"smiles":"CC12CCC(=O)CC1CCC1C2CCC2(C)C(C(=O)COC(=O)CCC(=O)O)CCC12","spectrum_id":"CCMSLIB00016226598","spectrum_index":14263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEGESTROL ACETATE","exact_mass":384.23,"inchikey":"RQZAXGRLVPAYTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.238,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016226599","spectrum_index":14264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinuperone","exact_mass":377.19,"inchikey":"YLCFZLMWTUMGKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.198,"smiles":"O=C(CCCN1CCN(c2cc3ccccc3cn2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016226600","spectrum_index":14265},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cl-316243 Free diacid","exact_mass":421.093,"inchikey":"JEDJMKTVUPSHFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.083,"smiles":"CC(Cc1cc2c(cc1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016226601","spectrum_index":14266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cl-316243 Free diacid","exact_mass":421.093,"inchikey":"JEDJMKTVUPSHFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.101,"smiles":"CC(Cc1cc2c(cc1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016226602","spectrum_index":14267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flutazolam","exact_mass":376.099,"inchikey":"WMFSSTNVXWNLKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.107,"smiles":"O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO","spectrum_id":"CCMSLIB00016226603","spectrum_index":14268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-114271","exact_mass":404.102,"inchikey":"YVIXXPCJZAUQHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.11,"smiles":"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016226604","spectrum_index":14269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Odiparcil","exact_mass":324.067,"inchikey":"JRHNIQQUVJOPQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.074,"smiles":"Cc1cc(=O)oc2c1ccc(OC1SCC(O)C(O)C1O)c2","spectrum_id":"CCMSLIB00016226605","spectrum_index":14270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxiperomide","exact_mass":337.18,"inchikey":"NVDBBGBUTKLRSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.187,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1","spectrum_id":"CCMSLIB00016226606","spectrum_index":14271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"domperidone","exact_mass":425.162,"inchikey":"FGXWKSZFVQUSTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.17,"smiles":"O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016226607","spectrum_index":14272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epirubicin","exact_mass":543.173,"inchikey":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.181,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016226609","spectrum_index":14273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ombrabulin","exact_mass":402.18,"inchikey":"IXWNTLSTOZFSCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.187,"smiles":"COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00016226610","spectrum_index":14274},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ombrabulin","exact_mass":402.18,"inchikey":"IXWNTLSTOZFSCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.169,"smiles":"COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00016226611","spectrum_index":14275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Relugolix","exact_mass":623.175,"inchikey":"AOMXMOCNKJTRQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.183,"smiles":"CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1","spectrum_id":"CCMSLIB00016226612","spectrum_index":14276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"170142-20-8","exact_mass":383.068,"inchikey":"PSTDMIAVUUYOOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.075,"smiles":"COc1cc(C)c(-n2[nH]c(=O)c3c(c(=O)c4c(cc(Cl)cc4)[nH]3)c2=O)cc1","spectrum_id":"CCMSLIB00016226613","spectrum_index":14277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Faropenem daloxate","exact_mass":397.084,"inchikey":"JQBKWZPHJOEQAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.091,"smiles":"Cc1c(COC(=O)C2=C(C3CCCO3)SC3C(C(C)O)C(=O)N23)oc(=O)o1","spectrum_id":"CCMSLIB00016226614","spectrum_index":14278},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Faropenem daloxate","exact_mass":397.083,"inchikey":"JQBKWZPHJOEQAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.073,"smiles":"Cc1c(COC(=O)C2=C(C3CCCO3)SC3C(C(C)O)C(=O)N23)oc(=O)o1","spectrum_id":"CCMSLIB00016226615","spectrum_index":14279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nedisertib","exact_mass":481.132,"inchikey":"MOWXJLUYGFNTAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.14,"smiles":"COc1nnc(C(O)c2c(Cl)cc(F)c(-c3c4ccc(N5CCOCC5)cc4ncn3)c2)cc1","spectrum_id":"CCMSLIB00016226617","spectrum_index":14280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-486757","exact_mass":439.122,"inchikey":"MQWMHMZNBGQNMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.13,"smiles":"OC1(c2ncccn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl","spectrum_id":"CCMSLIB00016226618","spectrum_index":14281},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elgodipine","exact_mass":524.232,"inchikey":"ZGRIPYHIFXGCHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.222,"smiles":"CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1","spectrum_id":"CCMSLIB00016226619","spectrum_index":14282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elgodipine","exact_mass":524.232,"inchikey":"ZGRIPYHIFXGCHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.24,"smiles":"CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1","spectrum_id":"CCMSLIB00016226620","spectrum_index":14283},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Velsecorat","exact_mass":606.228,"inchikey":"ZZWJKLGCDHYVMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":629.218,"smiles":"CC(NC(=O)C(C)(F)F)C(Oc1cc2c(cc1)n(-c1cccc(C(=O)NC3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2","spectrum_id":"CCMSLIB00016226621","spectrum_index":14284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Velsecorat","exact_mass":606.228,"inchikey":"ZZWJKLGCDHYVMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.236,"smiles":"CC(NC(=O)C(C)(F)F)C(Oc1cc2c(cc1)n(-c1cccc(C(=O)NC3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2","spectrum_id":"CCMSLIB00016226622","spectrum_index":14285},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.077,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":638.066,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016226623","spectrum_index":14286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.077,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.085,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016226624","spectrum_index":14287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"170142-20-8","exact_mass":383.067,"inchikey":"PSTDMIAVUUYOOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.075,"smiles":"COc1cc(C)c(-n2[nH]c(=O)c3c(c(=O)c4c(cc(Cl)cc4)[nH]3)c2=O)cc1","spectrum_id":"CCMSLIB00016226625","spectrum_index":14288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinuperone","exact_mass":377.19,"inchikey":"YLCFZLMWTUMGKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.198,"smiles":"O=C(CCCN1CCN(c2cc3ccccc3cn2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016226626","spectrum_index":14289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-486757","exact_mass":439.122,"inchikey":"MQWMHMZNBGQNMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.13,"smiles":"OC1(c2ncccn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl","spectrum_id":"CCMSLIB00016226627","spectrum_index":14290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.078,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.085,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016226628","spectrum_index":14291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cl-316243 Free diacid","exact_mass":421.093,"inchikey":"JEDJMKTVUPSHFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.1,"smiles":"CC(Cc1cc2c(cc1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016226629","spectrum_index":14292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flutazolam","exact_mass":376.099,"inchikey":"WMFSSTNVXWNLKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.107,"smiles":"O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO","spectrum_id":"CCMSLIB00016226630","spectrum_index":14293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-114271","exact_mass":404.102,"inchikey":"YVIXXPCJZAUQHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.11,"smiles":"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016226631","spectrum_index":14294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxiperomide","exact_mass":337.18,"inchikey":"NVDBBGBUTKLRSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.187,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1","spectrum_id":"CCMSLIB00016226632","spectrum_index":14295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"domperidone","exact_mass":425.162,"inchikey":"FGXWKSZFVQUSTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.17,"smiles":"O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016226634","spectrum_index":14296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epirubicin","exact_mass":543.174,"inchikey":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.182,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016226635","spectrum_index":14297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ombrabulin","exact_mass":402.18,"inchikey":"IXWNTLSTOZFSCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.188,"smiles":"COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00016226636","spectrum_index":14298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elacestrant","exact_mass":458.294,"inchikey":"SIFNOOUKXBRGGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.301,"smiles":"CCNCCc1ccc(CN(CC)c2c(C3CCc4c(ccc(O)c4)C3)ccc(OC)c2)cc1","spectrum_id":"CCMSLIB00016226637","spectrum_index":14299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nedisertib","exact_mass":481.131,"inchikey":"MOWXJLUYGFNTAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.139,"smiles":"COc1nnc(C(O)c2c(Cl)cc(F)c(-c3c4ccc(N5CCOCC5)cc4ncn3)c2)cc1","spectrum_id":"CCMSLIB00016226639","spectrum_index":14300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elgodipine","exact_mass":524.232,"inchikey":"ZGRIPYHIFXGCHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.24,"smiles":"CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1","spectrum_id":"CCMSLIB00016226640","spectrum_index":14301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cinuperone","exact_mass":377.19,"inchikey":"YLCFZLMWTUMGKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.198,"smiles":"O=C(CCCN1CCN(c2cc3ccccc3cn2)CC1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016226642","spectrum_index":14302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-486757","exact_mass":439.122,"inchikey":"MQWMHMZNBGQNMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.13,"smiles":"OC1(c2ncccn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl","spectrum_id":"CCMSLIB00016226643","spectrum_index":14303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.078,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.086,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016226644","spectrum_index":14304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cl-316243 Free diacid","exact_mass":421.093,"inchikey":"JEDJMKTVUPSHFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.101,"smiles":"CC(Cc1cc2c(cc1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016226645","spectrum_index":14305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flutazolam","exact_mass":376.099,"inchikey":"WMFSSTNVXWNLKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.107,"smiles":"O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO","spectrum_id":"CCMSLIB00016226646","spectrum_index":14306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-114271","exact_mass":404.102,"inchikey":"YVIXXPCJZAUQHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.11,"smiles":"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016226647","spectrum_index":14307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxiperomide","exact_mass":337.18,"inchikey":"NVDBBGBUTKLRSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.187,"smiles":"O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1","spectrum_id":"CCMSLIB00016226648","spectrum_index":14308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"domperidone","exact_mass":425.162,"inchikey":"FGXWKSZFVQUSTL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.169,"smiles":"O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1","spectrum_id":"CCMSLIB00016226650","spectrum_index":14309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epirubicin","exact_mass":543.174,"inchikey":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.182,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016226651","spectrum_index":14310},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ombrabulin","exact_mass":402.18,"inchikey":"IXWNTLSTOZFSCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.169,"smiles":"COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00016226652","spectrum_index":14311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ombrabulin","exact_mass":402.18,"inchikey":"IXWNTLSTOZFSCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.187,"smiles":"COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00016226653","spectrum_index":14312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elacestrant","exact_mass":458.293,"inchikey":"SIFNOOUKXBRGGB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.301,"smiles":"CCNCCc1ccc(CN(CC)c2c(C3CCc4c(ccc(O)c4)C3)ccc(OC)c2)cc1","spectrum_id":"CCMSLIB00016226655","spectrum_index":14313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"170142-20-8","exact_mass":383.068,"inchikey":"PSTDMIAVUUYOOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.075,"smiles":"COc1cc(C)c(-n2[nH]c(=O)c3c(c(=O)c4c(cc(Cl)cc4)[nH]3)c2=O)cc1","spectrum_id":"CCMSLIB00016226656","spectrum_index":14314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nedisertib","exact_mass":481.13,"inchikey":"MOWXJLUYGFNTAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.138,"smiles":"COc1nnc(C(O)c2c(Cl)cc(F)c(-c3c4ccc(N5CCOCC5)cc4ncn3)c2)cc1","spectrum_id":"CCMSLIB00016226659","spectrum_index":14315},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elgodipine","exact_mass":524.233,"inchikey":"ZGRIPYHIFXGCHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.222,"smiles":"CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1","spectrum_id":"CCMSLIB00016226660","spectrum_index":14316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elgodipine","exact_mass":524.233,"inchikey":"ZGRIPYHIFXGCHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.24,"smiles":"CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1","spectrum_id":"CCMSLIB00016226661","spectrum_index":14317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketorfanol","exact_mass":311.189,"inchikey":"ORMBBVGVPWUEMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"O=C1CCC2C3Cc4c(c(O)ccc4)C2(CCN3CC2CC2)C1","spectrum_id":"CCMSLIB00016226662","spectrum_index":14318},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mizagliflozin","exact_mass":564.316,"inchikey":"LREHMKLEOJAVMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.305,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1","spectrum_id":"CCMSLIB00016226663","spectrum_index":14319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mizagliflozin","exact_mass":564.316,"inchikey":"LREHMKLEOJAVMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.324,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1","spectrum_id":"CCMSLIB00016226664","spectrum_index":14320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluconazole","exact_mass":306.104,"inchikey":"RFHAOTPXVQNOHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.112,"smiles":"OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016226665","spectrum_index":14321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FS64O4K98A","exact_mass":533.21,"inchikey":"BIHPYGVYKSQDLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.218,"smiles":"N=C(N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC(=O)O)C(c2ccccc2)c2ccccc2)s1","spectrum_id":"CCMSLIB00016226666","spectrum_index":14322},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FS64O4K98A","exact_mass":533.21,"inchikey":"BIHPYGVYKSQDLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.2,"smiles":"N=C(N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC(=O)O)C(c2ccccc2)c2ccccc2)s1","spectrum_id":"CCMSLIB00016226667","spectrum_index":14323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC325","exact_mass":335.165,"inchikey":"DVLGNTKUOQIJCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.173,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCCCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016226668","spectrum_index":14324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"oxymetazoline","exact_mass":260.189,"inchikey":"WYWIFABBXFUGLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.197,"smiles":"Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1","spectrum_id":"CCMSLIB00016226670","spectrum_index":14325},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.104,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.094,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016226671","spectrum_index":14326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.104,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.112,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016226672","spectrum_index":14327},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ME-3407","exact_mass":298.045,"inchikey":"BUXNKFNNJJTLOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.034,"smiles":"CCCCOC(=O)C[S+]([O-])c1nc2cccnc2s1","spectrum_id":"CCMSLIB00016226673","spectrum_index":14328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ME-3407","exact_mass":298.044,"inchikey":"BUXNKFNNJJTLOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.052,"smiles":"CCCCOC(=O)C[S+]([O-])c1nc2cccnc2s1","spectrum_id":"CCMSLIB00016226674","spectrum_index":14329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"583045-76-5","exact_mass":462.084,"inchikey":"FFSKQESNYWHALV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.092,"smiles":"COc1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)cc2)cc2CCN(C)CCc2c1","spectrum_id":"CCMSLIB00016226675","spectrum_index":14330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"124444-77-5","exact_mass":335.125,"inchikey":"TXIRGEIUXFTVHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.133,"smiles":"O=C(c1cnccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016226676","spectrum_index":14331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nandrolone","exact_mass":274.193,"inchikey":"NPAGDVCDWIYMMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.201,"smiles":"CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O","spectrum_id":"CCMSLIB00016226677","spectrum_index":14332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Naminidil","exact_mass":269.164,"inchikey":"PGYDRGZVXVVZQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.172,"smiles":"CC(N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C","spectrum_id":"CCMSLIB00016226678","spectrum_index":14333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4187752","exact_mass":333.23,"inchikey":"SMKOQYDIZVBLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.238,"smiles":"CN1C(=O)CCC2(C)C3CCC4(C)C(C(=O)O)CCC4C3CCC12","spectrum_id":"CCMSLIB00016226679","spectrum_index":14334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1103500-20-4","exact_mass":539.138,"inchikey":"RPVDFHPBGBMWID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.146,"smiles":"Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2","spectrum_id":"CCMSLIB00016226680","spectrum_index":14335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PQB59TQ9EA","exact_mass":507.259,"inchikey":"LHFTWCKXENCOHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.267,"smiles":"CC(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016226681","spectrum_index":14336},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orvepitant","exact_mass":628.265,"inchikey":"XWNBGDJPEXZSQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":651.255,"smiles":"Cc1c(C2CC(N3CCN4C(=O)CCC4C3)CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1","spectrum_id":"CCMSLIB00016226682","spectrum_index":14337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orvepitant","exact_mass":628.265,"inchikey":"XWNBGDJPEXZSQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":629.273,"smiles":"Cc1c(C2CC(N3CCN4C(=O)CCC4C3)CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1","spectrum_id":"CCMSLIB00016226683","spectrum_index":14338},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL284918","exact_mass":501.158,"inchikey":"UFZKNCXXIFQTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.148,"smiles":"CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1","spectrum_id":"CCMSLIB00016226684","spectrum_index":14339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL284918","exact_mass":501.158,"inchikey":"UFZKNCXXIFQTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.166,"smiles":"CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1","spectrum_id":"CCMSLIB00016226685","spectrum_index":14340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163293","exact_mass":340.179,"inchikey":"HRFANORJFZGBMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.187,"smiles":"CCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)ccc(C#N)c21","spectrum_id":"CCMSLIB00016226686","spectrum_index":14341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Probimane","exact_mass":466.252,"inchikey":"MAUYWACILHVRLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.26,"smiles":"CC(CN1CC(=O)N(CN2CCOCC2)C(=O)C1)N1CC(=O)N(CN2CCOCC2)C(=O)C1","spectrum_id":"CCMSLIB00016226687","spectrum_index":14342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"583045-76-5","exact_mass":462.084,"inchikey":"FFSKQESNYWHALV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.092,"smiles":"COc1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)cc2)cc2CCN(C)CCc2c1","spectrum_id":"CCMSLIB00016226688","spectrum_index":14343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketorfanol","exact_mass":311.189,"inchikey":"ORMBBVGVPWUEMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"O=C1CCC2C3Cc4c(c(O)ccc4)C2(CCN3CC2CC2)C1","spectrum_id":"CCMSLIB00016226689","spectrum_index":14344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluconazole","exact_mass":306.105,"inchikey":"RFHAOTPXVQNOHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.112,"smiles":"OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016226690","spectrum_index":14345},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mizagliflozin","exact_mass":564.316,"inchikey":"LREHMKLEOJAVMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.306,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1","spectrum_id":"CCMSLIB00016226691","spectrum_index":14346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mizagliflozin","exact_mass":564.316,"inchikey":"LREHMKLEOJAVMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.324,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1","spectrum_id":"CCMSLIB00016226692","spectrum_index":14347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VRC325","exact_mass":335.165,"inchikey":"DVLGNTKUOQIJCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.173,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCCCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016226693","spectrum_index":14348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nepinalone","exact_mass":271.194,"inchikey":"RVXGRCNWGOHSDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.202,"smiles":"CC1(CCN2CCCCC2)C(=O)CCc2ccccc21","spectrum_id":"CCMSLIB00016226694","spectrum_index":14349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.104,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.112,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016226695","spectrum_index":14350},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.104,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.094,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016226696","spectrum_index":14351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"124444-77-5","exact_mass":335.125,"inchikey":"TXIRGEIUXFTVHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.133,"smiles":"O=C(c1cnccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016226697","spectrum_index":14352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nandrolone","exact_mass":274.193,"inchikey":"NPAGDVCDWIYMMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.201,"smiles":"CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O","spectrum_id":"CCMSLIB00016226698","spectrum_index":14353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4187752","exact_mass":333.231,"inchikey":"SMKOQYDIZVBLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.238,"smiles":"CN1C(=O)CCC2(C)C3CCC4(C)C(C(=O)O)CCC4C3CCC12","spectrum_id":"CCMSLIB00016226699","spectrum_index":14354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1103500-20-4","exact_mass":539.138,"inchikey":"RPVDFHPBGBMWID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.145,"smiles":"Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2","spectrum_id":"CCMSLIB00016226700","spectrum_index":14355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PQB59TQ9EA","exact_mass":507.259,"inchikey":"LHFTWCKXENCOHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.267,"smiles":"CC(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016226701","spectrum_index":14356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orvepitant","exact_mass":628.264,"inchikey":"XWNBGDJPEXZSQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":629.272,"smiles":"Cc1c(C2CC(N3CCN4C(=O)CCC4C3)CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1","spectrum_id":"CCMSLIB00016226702","spectrum_index":14357},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL284918","exact_mass":501.159,"inchikey":"UFZKNCXXIFQTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.148,"smiles":"CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1","spectrum_id":"CCMSLIB00016226704","spectrum_index":14358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL284918","exact_mass":501.159,"inchikey":"UFZKNCXXIFQTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.167,"smiles":"CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1","spectrum_id":"CCMSLIB00016226705","spectrum_index":14359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Probimane","exact_mass":466.254,"inchikey":"MAUYWACILHVRLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.262,"smiles":"CC(CN1CC(=O)N(CN2CCOCC2)C(=O)C1)N1CC(=O)N(CN2CCOCC2)C(=O)C1","spectrum_id":"CCMSLIB00016226706","spectrum_index":14360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"583045-76-5","exact_mass":462.084,"inchikey":"FFSKQESNYWHALV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.092,"smiles":"COc1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)cc2)cc2CCN(C)CCc2c1","spectrum_id":"CCMSLIB00016226707","spectrum_index":14361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketorfanol","exact_mass":311.189,"inchikey":"ORMBBVGVPWUEMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"O=C1CCC2C3Cc4c(c(O)ccc4)C2(CCN3CC2CC2)C1","spectrum_id":"CCMSLIB00016226708","spectrum_index":14362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluconazole","exact_mass":306.105,"inchikey":"RFHAOTPXVQNOHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.112,"smiles":"OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1","spectrum_id":"CCMSLIB00016226709","spectrum_index":14363},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mizagliflozin","exact_mass":564.316,"inchikey":"LREHMKLEOJAVMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.306,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1","spectrum_id":"CCMSLIB00016226710","spectrum_index":14364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mizagliflozin","exact_mass":564.316,"inchikey":"LREHMKLEOJAVMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.324,"smiles":"Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1","spectrum_id":"CCMSLIB00016226711","spectrum_index":14365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nepinalone","exact_mass":271.194,"inchikey":"RVXGRCNWGOHSDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.202,"smiles":"CC1(CCN2CCCCC2)C(=O)CCc2ccccc21","spectrum_id":"CCMSLIB00016226712","spectrum_index":14366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.104,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.112,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016226713","spectrum_index":14367},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methicillin","exact_mass":380.104,"inchikey":"RJQXTJLFIWVMTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.094,"smiles":"COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O","spectrum_id":"CCMSLIB00016226714","spectrum_index":14368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"124444-77-5","exact_mass":335.125,"inchikey":"TXIRGEIUXFTVHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.133,"smiles":"O=C(c1cnccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1","spectrum_id":"CCMSLIB00016226715","spectrum_index":14369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nandrolone","exact_mass":274.193,"inchikey":"NPAGDVCDWIYMMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.201,"smiles":"CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O","spectrum_id":"CCMSLIB00016226716","spectrum_index":14370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4187752","exact_mass":333.23,"inchikey":"SMKOQYDIZVBLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.238,"smiles":"CN1C(=O)CCC2(C)C3CCC4(C)C(C(=O)O)CCC4C3CCC12","spectrum_id":"CCMSLIB00016226717","spectrum_index":14371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1103500-20-4","exact_mass":539.138,"inchikey":"RPVDFHPBGBMWID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.146,"smiles":"Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2","spectrum_id":"CCMSLIB00016226718","spectrum_index":14372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PQB59TQ9EA","exact_mass":507.259,"inchikey":"LHFTWCKXENCOHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.266,"smiles":"CC(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016226719","spectrum_index":14373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Orvepitant","exact_mass":628.264,"inchikey":"XWNBGDJPEXZSQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":629.272,"smiles":"Cc1c(C2CC(N3CCN4C(=O)CCC4C3)CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1","spectrum_id":"CCMSLIB00016226721","spectrum_index":14374},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL284918","exact_mass":501.159,"inchikey":"UFZKNCXXIFQTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.149,"smiles":"CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1","spectrum_id":"CCMSLIB00016226722","spectrum_index":14375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL284918","exact_mass":501.159,"inchikey":"UFZKNCXXIFQTNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.167,"smiles":"CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1","spectrum_id":"CCMSLIB00016226723","spectrum_index":14376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Probimane","exact_mass":466.253,"inchikey":"MAUYWACILHVRLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.261,"smiles":"CC(CN1CC(=O)N(CN2CCOCC2)C(=O)C1)N1CC(=O)N(CN2CCOCC2)C(=O)C1","spectrum_id":"CCMSLIB00016226724","spectrum_index":14377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Transcainide","exact_mass":373.274,"inchikey":"MFKCGXDCHAFQQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.282,"smiles":"Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016226725","spectrum_index":14378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL196666","exact_mass":537.274,"inchikey":"QNLSCNDZNSALTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.282,"smiles":"COc1c(N2CC(C)NC(C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1","spectrum_id":"CCMSLIB00016226726","spectrum_index":14379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MN7RR3VQL7","exact_mass":524.192,"inchikey":"YIEVWZCZMDYKQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.2,"smiles":"CCOc1cnc(Cc2nc3c(ccc(N(C)S(=O)(=O)c4cccs4)c3)n2CC2CCCCC2)cc1","spectrum_id":"CCMSLIB00016226727","spectrum_index":14380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tecadenoson","exact_mass":337.14,"inchikey":"OESBDSFYJMDRJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.148,"smiles":"OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016226729","spectrum_index":14381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inogatran","exact_mass":438.296,"inchikey":"CDPROXZBMHOBTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.304,"smiles":"NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O","spectrum_id":"CCMSLIB00016226730","spectrum_index":14382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quifenadine","exact_mass":293.179,"inchikey":"PZMAHNDJABQWGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.186,"smiles":"OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2","spectrum_id":"CCMSLIB00016226731","spectrum_index":14383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bamirastine","exact_mass":527.29,"inchikey":"WTBRUSNNZKWTMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.298,"smiles":"CC(C)(C(=O)O)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1","spectrum_id":"CCMSLIB00016226732","spectrum_index":14384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SP-420","exact_mass":355.109,"inchikey":"YASYAEVZKXPYIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.117,"smiles":"COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1","spectrum_id":"CCMSLIB00016226733","spectrum_index":14385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"188048-45-5","exact_mass":380.141,"inchikey":"RGHLFUKUTGFTCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.149,"smiles":"COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC","spectrum_id":"CCMSLIB00016226735","spectrum_index":14386},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"188048-45-5","exact_mass":380.141,"inchikey":"RGHLFUKUTGFTCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.131,"smiles":"COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC","spectrum_id":"CCMSLIB00016226736","spectrum_index":14387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Indatraline","exact_mass":291.058,"inchikey":"SVFXPTLYMIXFRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.066,"smiles":"CNC1CC(c2cc(Cl)c(Cl)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016226737","spectrum_index":14388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elesclomol","exact_mass":400.103,"inchikey":"BKJIXTWSNXCKJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.111,"smiles":"CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1","spectrum_id":"CCMSLIB00016226738","spectrum_index":14389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eltanexor","exact_mass":428.083,"inchikey":"JFBAVWVBLRIWHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.091,"smiles":"NC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1","spectrum_id":"CCMSLIB00016226739","spectrum_index":14390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brequinar","exact_mass":375.108,"inchikey":"PHEZJEYUWHETKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.116,"smiles":"Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O","spectrum_id":"CCMSLIB00016226740","spectrum_index":14391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE3085","exact_mass":317.087,"inchikey":"OKCJNSDIVCXYAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.094,"smiles":"O=C(NC1Cc2ccccc2C1)c1cc2c(cc1)OC(F)(F)O2","spectrum_id":"CCMSLIB00016226742","spectrum_index":14392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162805","exact_mass":492.133,"inchikey":"MSYADIMOBGLZQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.141,"smiles":"COC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1","spectrum_id":"CCMSLIB00016226743","spectrum_index":14393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6634-56-6","exact_mass":484.261,"inchikey":"JWNUBAIGCVTLMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.269,"smiles":"CC(CCC(=O)O)(c1cc(CN2CCOCC2)c(O)cc1)c1cc(CN2CCOCC2)c(O)cc1","spectrum_id":"CCMSLIB00016226744","spectrum_index":14394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inogatran","exact_mass":438.296,"inchikey":"CDPROXZBMHOBTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.304,"smiles":"NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O","spectrum_id":"CCMSLIB00016226745","spectrum_index":14395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 20696","exact_mass":297.137,"inchikey":"XJXVIMPVSQZEGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.144,"smiles":"CN(C)CCOC(=O)C1Oc2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016226746","spectrum_index":14396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"188048-45-5","exact_mass":380.141,"inchikey":"RGHLFUKUTGFTCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.149,"smiles":"COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC","spectrum_id":"CCMSLIB00016226747","spectrum_index":14397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL196666","exact_mass":537.274,"inchikey":"QNLSCNDZNSALTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.282,"smiles":"COc1c(N2CC(C)NC(C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1","spectrum_id":"CCMSLIB00016226748","spectrum_index":14398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE3085","exact_mass":317.087,"inchikey":"OKCJNSDIVCXYAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.095,"smiles":"O=C(NC1Cc2ccccc2C1)c1cc2c(cc1)OC(F)(F)O2","spectrum_id":"CCMSLIB00016226749","spectrum_index":14399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Transcainide","exact_mass":373.274,"inchikey":"MFKCGXDCHAFQQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.282,"smiles":"Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016226750","spectrum_index":14400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quifenadine","exact_mass":293.178,"inchikey":"PZMAHNDJABQWGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.186,"smiles":"OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2","spectrum_id":"CCMSLIB00016226752","spectrum_index":14401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bamirastine","exact_mass":527.289,"inchikey":"WTBRUSNNZKWTMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.297,"smiles":"CC(C)(C(=O)O)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1","spectrum_id":"CCMSLIB00016226753","spectrum_index":14402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SP-420","exact_mass":355.109,"inchikey":"YASYAEVZKXPYIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.117,"smiles":"COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1","spectrum_id":"CCMSLIB00016226754","spectrum_index":14403},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SP-420","exact_mass":355.109,"inchikey":"YASYAEVZKXPYIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.099,"smiles":"COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1","spectrum_id":"CCMSLIB00016226755","spectrum_index":14404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eltanexor","exact_mass":428.082,"inchikey":"JFBAVWVBLRIWHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.09,"smiles":"NC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1","spectrum_id":"CCMSLIB00016226756","spectrum_index":14405},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brequinar","exact_mass":375.108,"inchikey":"PHEZJEYUWHETKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.098,"smiles":"Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O","spectrum_id":"CCMSLIB00016226757","spectrum_index":14406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brequinar","exact_mass":375.108,"inchikey":"PHEZJEYUWHETKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.116,"smiles":"Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O","spectrum_id":"CCMSLIB00016226758","spectrum_index":14407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162805","exact_mass":492.133,"inchikey":"MSYADIMOBGLZQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.141,"smiles":"COC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1","spectrum_id":"CCMSLIB00016226759","spectrum_index":14408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 20696","exact_mass":297.137,"inchikey":"XJXVIMPVSQZEGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.145,"smiles":"CN(C)CCOC(=O)C1Oc2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016226760","spectrum_index":14409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eltanexor","exact_mass":428.082,"inchikey":"JFBAVWVBLRIWHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.09,"smiles":"NC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1","spectrum_id":"CCMSLIB00016226761","spectrum_index":14410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL196666","exact_mass":537.275,"inchikey":"QNLSCNDZNSALTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.282,"smiles":"COc1c(N2CC(C)NC(C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1","spectrum_id":"CCMSLIB00016226762","spectrum_index":14411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVE3085","exact_mass":317.087,"inchikey":"OKCJNSDIVCXYAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.095,"smiles":"O=C(NC1Cc2ccccc2C1)c1cc2c(cc1)OC(F)(F)O2","spectrum_id":"CCMSLIB00016226763","spectrum_index":14412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inogatran","exact_mass":438.296,"inchikey":"CDPROXZBMHOBTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.304,"smiles":"NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O","spectrum_id":"CCMSLIB00016226764","spectrum_index":14413},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inogatran","exact_mass":438.296,"inchikey":"CDPROXZBMHOBTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.286,"smiles":"NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O","spectrum_id":"CCMSLIB00016226765","spectrum_index":14414},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Transcainide","exact_mass":373.273,"inchikey":"MFKCGXDCHAFQQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.262,"smiles":"Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016226766","spectrum_index":14415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Transcainide","exact_mass":373.273,"inchikey":"MFKCGXDCHAFQQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.28,"smiles":"Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016226767","spectrum_index":14416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quifenadine","exact_mass":293.178,"inchikey":"PZMAHNDJABQWGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.186,"smiles":"OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2","spectrum_id":"CCMSLIB00016226768","spectrum_index":14417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bamirastine","exact_mass":527.289,"inchikey":"WTBRUSNNZKWTMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.296,"smiles":"CC(C)(C(=O)O)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1","spectrum_id":"CCMSLIB00016226769","spectrum_index":14418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SP-420","exact_mass":355.109,"inchikey":"YASYAEVZKXPYIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.117,"smiles":"COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1","spectrum_id":"CCMSLIB00016226770","spectrum_index":14419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"188048-45-5","exact_mass":380.14,"inchikey":"RGHLFUKUTGFTCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.148,"smiles":"COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC","spectrum_id":"CCMSLIB00016226771","spectrum_index":14420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brequinar","exact_mass":375.107,"inchikey":"PHEZJEYUWHETKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.115,"smiles":"Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O","spectrum_id":"CCMSLIB00016226772","spectrum_index":14421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162805","exact_mass":492.133,"inchikey":"MSYADIMOBGLZQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.141,"smiles":"COC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1","spectrum_id":"CCMSLIB00016226774","spectrum_index":14422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.167,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016226775","spectrum_index":14423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolnaftate","exact_mass":307.103,"inchikey":"FUSNMLFNXJSCDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.111,"smiles":"Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1","spectrum_id":"CCMSLIB00016226776","spectrum_index":14424},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Caloxetic acid","exact_mass":527.211,"inchikey":"AQOXEJNYXXLRQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.201,"smiles":"CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1","spectrum_id":"CCMSLIB00016226777","spectrum_index":14425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Caloxetic acid","exact_mass":527.211,"inchikey":"AQOXEJNYXXLRQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.219,"smiles":"CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1","spectrum_id":"CCMSLIB00016226778","spectrum_index":14426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alosetron","exact_mass":294.148,"inchikey":"JSWZEAMFRNKZNL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.156,"smiles":"Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1","spectrum_id":"CCMSLIB00016226779","spectrum_index":14427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEP-37440","exact_mass":579.272,"inchikey":"BCSHRERPHLTPEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.28,"smiles":"CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl","spectrum_id":"CCMSLIB00016226780","spectrum_index":14428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"capeserod","exact_mass":456.156,"inchikey":"MDBNTXARNGRHEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.164,"smiles":"Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2","spectrum_id":"CCMSLIB00016226781","spectrum_index":14429},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.152,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016226782","spectrum_index":14430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.17,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016226783","spectrum_index":14431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"122024-96-8","exact_mass":412.183,"inchikey":"FVGKAJGOHWOXLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.19,"smiles":"CC(=O)OC1C(=O)N(CCN(C)C)c2c(cc(C)cc2)SC1c1ccc(C)cc1","spectrum_id":"CCMSLIB00016226784","spectrum_index":14432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radotinib","exact_mass":530.179,"inchikey":"DUPWHXBITIZIKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.187,"smiles":"Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5nccnc5)n4)c(C)cc3)c2)cn1","spectrum_id":"CCMSLIB00016226785","spectrum_index":14433},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivenprost","exact_mass":450.208,"inchikey":"FBQUXLIJKPWCAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.197,"smiles":"COCc1cccc(CC(O)C=CC2C(O)CC(=O)C2CCSCCCC(=O)OC)c1","spectrum_id":"CCMSLIB00016226787","spectrum_index":14434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161486","exact_mass":427.226,"inchikey":"CMNGXYDMBZROEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.234,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1","spectrum_id":"CCMSLIB00016226788","spectrum_index":14435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clostebol","exact_mass":322.17,"inchikey":"KCZCIYZKSLLNNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.178,"smiles":"CC12CCC(=O)C(Cl)=C1CCC1C2CCC2(C)C(O)CCC12","spectrum_id":"CCMSLIB00016226789","spectrum_index":14436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AM-461","exact_mass":459.207,"inchikey":"SDHFXINHZHARIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.215,"smiles":"COc1c(Oc2c(CSC(C)(C)C)cc(NC(=O)C(C)(C)C)cc2)cc(CC(=O)O)cc1","spectrum_id":"CCMSLIB00016226790","spectrum_index":14437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1152782-19-8","exact_mass":392.135,"inchikey":"MEAQCLPMSVEOQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.142,"smiles":"O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1","spectrum_id":"CCMSLIB00016226791","spectrum_index":14438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"122024-96-8","exact_mass":412.183,"inchikey":"FVGKAJGOHWOXLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.191,"smiles":"CC(=O)OC1C(=O)N(CCN(C)C)c2c(cc(C)cc2)SC1c1ccc(C)cc1","spectrum_id":"CCMSLIB00016226792","spectrum_index":14439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radotinib","exact_mass":530.179,"inchikey":"DUPWHXBITIZIKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.186,"smiles":"Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5nccnc5)n4)c(C)cc3)c2)cn1","spectrum_id":"CCMSLIB00016226793","spectrum_index":14440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161486","exact_mass":427.227,"inchikey":"CMNGXYDMBZROEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.235,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1","spectrum_id":"CCMSLIB00016226794","spectrum_index":14441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolnaftate","exact_mass":307.103,"inchikey":"FUSNMLFNXJSCDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.111,"smiles":"Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1","spectrum_id":"CCMSLIB00016226795","spectrum_index":14442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.16,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.168,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016226797","spectrum_index":14443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEP-37440","exact_mass":579.273,"inchikey":"BCSHRERPHLTPEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.281,"smiles":"CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl","spectrum_id":"CCMSLIB00016226800","spectrum_index":14444},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEP-37440","exact_mass":579.273,"inchikey":"BCSHRERPHLTPEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":602.263,"smiles":"CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl","spectrum_id":"CCMSLIB00016226801","spectrum_index":14445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"capeserod","exact_mass":456.157,"inchikey":"MDBNTXARNGRHEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.165,"smiles":"Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2","spectrum_id":"CCMSLIB00016226802","spectrum_index":14446},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.163,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.16,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016226803","spectrum_index":14447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.163,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.17,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016226804","spectrum_index":14448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clostebol","exact_mass":322.17,"inchikey":"KCZCIYZKSLLNNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.178,"smiles":"CC12CCC(=O)C(Cl)=C1CCC1C2CCC2(C)C(O)CCC12","spectrum_id":"CCMSLIB00016226805","spectrum_index":14449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AM-461","exact_mass":459.208,"inchikey":"SDHFXINHZHARIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.216,"smiles":"COc1c(Oc2c(CSC(C)(C)C)cc(NC(=O)C(C)(C)C)cc2)cc(CC(=O)O)cc1","spectrum_id":"CCMSLIB00016226806","spectrum_index":14450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1152782-19-8","exact_mass":392.135,"inchikey":"MEAQCLPMSVEOQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.143,"smiles":"O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1","spectrum_id":"CCMSLIB00016226807","spectrum_index":14451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Caloxetic acid","exact_mass":527.212,"inchikey":"AQOXEJNYXXLRQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.22,"smiles":"CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1","spectrum_id":"CCMSLIB00016226808","spectrum_index":14452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"122024-96-8","exact_mass":412.183,"inchikey":"FVGKAJGOHWOXLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.191,"smiles":"CC(=O)OC1C(=O)N(CCN(C)C)c2c(cc(C)cc2)SC1c1ccc(C)cc1","spectrum_id":"CCMSLIB00016226809","spectrum_index":14453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radotinib","exact_mass":530.179,"inchikey":"DUPWHXBITIZIKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.187,"smiles":"Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5nccnc5)n4)c(C)cc3)c2)cn1","spectrum_id":"CCMSLIB00016226810","spectrum_index":14454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolnaftate","exact_mass":307.103,"inchikey":"FUSNMLFNXJSCDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.111,"smiles":"Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1","spectrum_id":"CCMSLIB00016226811","spectrum_index":14455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.167,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016226812","spectrum_index":14456},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.149,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016226813","spectrum_index":14457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CEP-37440","exact_mass":579.272,"inchikey":"BCSHRERPHLTPEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.28,"smiles":"CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl","spectrum_id":"CCMSLIB00016226816","spectrum_index":14458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"capeserod","exact_mass":456.157,"inchikey":"MDBNTXARNGRHEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.165,"smiles":"Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2","spectrum_id":"CCMSLIB00016226818","spectrum_index":14459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.17,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016226819","spectrum_index":14460},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.16,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016226820","spectrum_index":14461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161486","exact_mass":427.227,"inchikey":"CMNGXYDMBZROEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.235,"smiles":"CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1","spectrum_id":"CCMSLIB00016226821","spectrum_index":14462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clostebol","exact_mass":322.17,"inchikey":"KCZCIYZKSLLNNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.178,"smiles":"CC12CCC(=O)C(Cl)=C1CCC1C2CCC2(C)C(O)CCC12","spectrum_id":"CCMSLIB00016226822","spectrum_index":14463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AM-461","exact_mass":459.207,"inchikey":"SDHFXINHZHARIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.215,"smiles":"COc1c(Oc2c(CSC(C)(C)C)cc(NC(=O)C(C)(C)C)cc2)cc(CC(=O)O)cc1","spectrum_id":"CCMSLIB00016226823","spectrum_index":14464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1152782-19-8","exact_mass":392.135,"inchikey":"MEAQCLPMSVEOQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.143,"smiles":"O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1","spectrum_id":"CCMSLIB00016226824","spectrum_index":14465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilengitide","exact_mass":588.302,"inchikey":"AMLYAMJWYAIXIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.31,"smiles":"CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C","spectrum_id":"CCMSLIB00016226825","spectrum_index":14466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clozapine","exact_mass":326.13,"inchikey":"QZUDBNBUXVUHMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.138,"smiles":"CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1","spectrum_id":"CCMSLIB00016226826","spectrum_index":14467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"327031-55-0","exact_mass":317.139,"inchikey":"UQOSBPRTQFFUOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.147,"smiles":"CC(=NNc1nc2c(nn1)c1cccc(C)c1[nH]2)c1ccccn1","spectrum_id":"CCMSLIB00016226827","spectrum_index":14468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160134","exact_mass":348.112,"inchikey":"GRYGJWZBRPLBQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.12,"smiles":"COC(=O)CCN1CCN(c2cc(SC(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016226828","spectrum_index":14469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEXIPAFANT","exact_mass":458.2,"inchikey":"AQRXDPFOYJSPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.207,"smiles":"CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1","spectrum_id":"CCMSLIB00016226829","spectrum_index":14470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IMD-0354","exact_mass":383.015,"inchikey":"CHILCFMQWMQVAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.023,"smiles":"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(O)ccc(Cl)c1","spectrum_id":"CCMSLIB00016226830","spectrum_index":14471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"135017-30-0","exact_mass":354.218,"inchikey":"OKPXRTAMAGECKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.226,"smiles":"N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCC2)o1","spectrum_id":"CCMSLIB00016226831","spectrum_index":14472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amygdalin","exact_mass":457.159,"inchikey":"XUCIJNAGGSZNQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.167,"smiles":"N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1","spectrum_id":"CCMSLIB00016226832","spectrum_index":14473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138107-58-1","exact_mass":497.191,"inchikey":"XPXOBWWMCFKOKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.199,"smiles":"N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016226833","spectrum_index":14474},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138107-58-1","exact_mass":497.191,"inchikey":"XPXOBWWMCFKOKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.181,"smiles":"N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016226834","spectrum_index":14475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UV-4B","exact_mass":319.236,"inchikey":"TYTARGBBJQKLAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.244,"smiles":"COCCCCCCCCCN1CC(O)C(O)C(O)C1CO","spectrum_id":"CCMSLIB00016226835","spectrum_index":14476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"575474-82-7","exact_mass":312.103,"inchikey":"TVKGTSHBQZEFEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.111,"smiles":"Oc1cccc(Nc2ncc(F)c(Nc3cc(O)ccc3)n2)c1","spectrum_id":"CCMSLIB00016226836","spectrum_index":14477},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163340","exact_mass":359.095,"inchikey":"RSWAMGLQEBPHID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.085,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016226837","spectrum_index":14478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163340","exact_mass":359.096,"inchikey":"RSWAMGLQEBPHID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.103,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016226838","spectrum_index":14479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCR2 antagonist 3","exact_mass":308.191,"inchikey":"GAHPWXLXWUVMIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.198,"smiles":"Cc1c(F)ccc(C(=O)N(C)C(CN2CC(O)C2)C(C)C)c1","spectrum_id":"CCMSLIB00016226839","spectrum_index":14480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triletide","exact_mass":505.232,"inchikey":"ZHAGGRWTJXROKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.24,"smiles":"COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O","spectrum_id":"CCMSLIB00016226840","spectrum_index":14481},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triletide","exact_mass":505.232,"inchikey":"ZHAGGRWTJXROKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.222,"smiles":"COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O","spectrum_id":"CCMSLIB00016226841","spectrum_index":14482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sotrastaurin","exact_mass":438.181,"inchikey":"OAVGBZOFDPFGPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.189,"smiles":"CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1","spectrum_id":"CCMSLIB00016226842","spectrum_index":14483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pumaprazole","exact_mass":338.175,"inchikey":"NZQTVUWEPPDOKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.183,"smiles":"COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12","spectrum_id":"CCMSLIB00016226843","spectrum_index":14484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Omtriptolide","exact_mass":460.173,"inchikey":"HROMYAWHLUOUPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.181,"smiles":"CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016226844","spectrum_index":14485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorediplon","exact_mass":394.091,"inchikey":"NQPOCLFSADOXBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.099,"smiles":"CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016226845","spectrum_index":14486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PGD2-IN-1","exact_mass":459.112,"inchikey":"FJKKCRCBBAXLQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.12,"smiles":"COc1nc(-c2cc(C(C)(C)C(=O)O)ccc2)cc(NCCc2c(Cl)cc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016226846","spectrum_index":14487},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-664511","exact_mass":522.248,"inchikey":"USEDUTJSKDZBGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.237,"smiles":"COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1","spectrum_id":"CCMSLIB00016226847","spectrum_index":14488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-664511","exact_mass":522.248,"inchikey":"USEDUTJSKDZBGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.256,"smiles":"COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1","spectrum_id":"CCMSLIB00016226848","spectrum_index":14489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgs-25462","exact_mass":558.192,"inchikey":"JTQWXNZXTRVPHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.199,"smiles":"O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226849","spectrum_index":14490},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cgs-25462","exact_mass":558.192,"inchikey":"JTQWXNZXTRVPHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.181,"smiles":"O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1","spectrum_id":"CCMSLIB00016226850","spectrum_index":14491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eprobemide","exact_mass":282.114,"inchikey":"YYFGRAGNYHYWEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.122,"smiles":"O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226851","spectrum_index":14492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilengitide","exact_mass":588.302,"inchikey":"AMLYAMJWYAIXIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.31,"smiles":"CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C","spectrum_id":"CCMSLIB00016226852","spectrum_index":14493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCR2 antagonist 3","exact_mass":308.191,"inchikey":"GAHPWXLXWUVMIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.198,"smiles":"Cc1c(F)ccc(C(=O)N(C)C(CN2CC(O)C2)C(C)C)c1","spectrum_id":"CCMSLIB00016226853","spectrum_index":14494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clozapine","exact_mass":326.13,"inchikey":"QZUDBNBUXVUHMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.138,"smiles":"CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1","spectrum_id":"CCMSLIB00016226854","spectrum_index":14495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sotrastaurin","exact_mass":438.181,"inchikey":"OAVGBZOFDPFGPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.189,"smiles":"CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1","spectrum_id":"CCMSLIB00016226855","spectrum_index":14496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pumaprazole","exact_mass":338.175,"inchikey":"NZQTVUWEPPDOKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.183,"smiles":"COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12","spectrum_id":"CCMSLIB00016226856","spectrum_index":14497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"327031-55-0","exact_mass":317.139,"inchikey":"UQOSBPRTQFFUOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.147,"smiles":"CC(=NNc1nc2c(nn1)c1cccc(C)c1[nH]2)c1ccccn1","spectrum_id":"CCMSLIB00016226857","spectrum_index":14498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dextrofemine","exact_mass":269.178,"inchikey":"URCIJDUOBBSMII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.186,"smiles":"CC(COc1ccccc1)NC(C)Cc1ccccc1","spectrum_id":"CCMSLIB00016226858","spectrum_index":14499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEXIPAFANT","exact_mass":458.2,"inchikey":"AQRXDPFOYJSPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.207,"smiles":"CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1","spectrum_id":"CCMSLIB00016226859","spectrum_index":14500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"135017-30-0","exact_mass":354.217,"inchikey":"OKPXRTAMAGECKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.225,"smiles":"N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCC2)o1","spectrum_id":"CCMSLIB00016226861","spectrum_index":14501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138107-58-1","exact_mass":497.191,"inchikey":"XPXOBWWMCFKOKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.199,"smiles":"N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016226862","spectrum_index":14502},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138107-58-1","exact_mass":497.191,"inchikey":"XPXOBWWMCFKOKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.181,"smiles":"N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016226863","spectrum_index":14503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UV-4B","exact_mass":319.236,"inchikey":"TYTARGBBJQKLAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.244,"smiles":"COCCCCCCCCCN1CC(O)C(O)C(O)C1CO","spectrum_id":"CCMSLIB00016226865","spectrum_index":14504},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163340","exact_mass":359.096,"inchikey":"RSWAMGLQEBPHID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.086,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016226866","spectrum_index":14505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163340","exact_mass":359.095,"inchikey":"RSWAMGLQEBPHID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.103,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016226867","spectrum_index":14506},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triletide","exact_mass":505.233,"inchikey":"ZHAGGRWTJXROKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.223,"smiles":"COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O","spectrum_id":"CCMSLIB00016226868","spectrum_index":14507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triletide","exact_mass":505.233,"inchikey":"ZHAGGRWTJXROKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.241,"smiles":"COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O","spectrum_id":"CCMSLIB00016226870","spectrum_index":14508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorediplon","exact_mass":394.09,"inchikey":"NQPOCLFSADOXBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.098,"smiles":"CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016226871","spectrum_index":14509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PGD2-IN-1","exact_mass":459.112,"inchikey":"FJKKCRCBBAXLQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.119,"smiles":"COc1nc(-c2cc(C(C)(C)C(=O)O)ccc2)cc(NCCc2c(Cl)cc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016226872","spectrum_index":14510},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-664511","exact_mass":522.248,"inchikey":"USEDUTJSKDZBGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.237,"smiles":"COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1","spectrum_id":"CCMSLIB00016226873","spectrum_index":14511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-664511","exact_mass":522.248,"inchikey":"USEDUTJSKDZBGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.256,"smiles":"COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1","spectrum_id":"CCMSLIB00016226874","spectrum_index":14512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eprobemide","exact_mass":282.114,"inchikey":"YYFGRAGNYHYWEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.122,"smiles":"O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226875","spectrum_index":14513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilengitide","exact_mass":588.301,"inchikey":"AMLYAMJWYAIXIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.309,"smiles":"CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C","spectrum_id":"CCMSLIB00016226876","spectrum_index":14514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CCR2 antagonist 3","exact_mass":308.191,"inchikey":"GAHPWXLXWUVMIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.198,"smiles":"Cc1c(F)ccc(C(=O)N(C)C(CN2CC(O)C2)C(C)C)c1","spectrum_id":"CCMSLIB00016226877","spectrum_index":14515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clozapine","exact_mass":326.13,"inchikey":"QZUDBNBUXVUHMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.138,"smiles":"CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1","spectrum_id":"CCMSLIB00016226878","spectrum_index":14516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sotrastaurin","exact_mass":438.181,"inchikey":"OAVGBZOFDPFGPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.189,"smiles":"CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1","spectrum_id":"CCMSLIB00016226879","spectrum_index":14517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pumaprazole","exact_mass":338.175,"inchikey":"NZQTVUWEPPDOKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.183,"smiles":"COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12","spectrum_id":"CCMSLIB00016226880","spectrum_index":14518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"327031-55-0","exact_mass":317.139,"inchikey":"UQOSBPRTQFFUOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.147,"smiles":"CC(=NNc1nc2c(nn1)c1cccc(C)c1[nH]2)c1ccccn1","spectrum_id":"CCMSLIB00016226881","spectrum_index":14519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dextrofemine","exact_mass":269.179,"inchikey":"URCIJDUOBBSMII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.186,"smiles":"CC(COc1ccccc1)NC(C)Cc1ccccc1","spectrum_id":"CCMSLIB00016226882","spectrum_index":14520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEXIPAFANT","exact_mass":458.199,"inchikey":"AQRXDPFOYJSPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.207,"smiles":"CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1","spectrum_id":"CCMSLIB00016226883","spectrum_index":14521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"135017-30-0","exact_mass":354.217,"inchikey":"OKPXRTAMAGECKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.225,"smiles":"N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCC2)o1","spectrum_id":"CCMSLIB00016226884","spectrum_index":14522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138107-58-1","exact_mass":497.191,"inchikey":"XPXOBWWMCFKOKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.199,"smiles":"N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016226886","spectrum_index":14523},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"138107-58-1","exact_mass":497.191,"inchikey":"XPXOBWWMCFKOKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.181,"smiles":"N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1","spectrum_id":"CCMSLIB00016226887","spectrum_index":14524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UV-4B","exact_mass":319.236,"inchikey":"TYTARGBBJQKLAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.244,"smiles":"COCCCCCCCCCN1CC(O)C(O)C(O)C1CO","spectrum_id":"CCMSLIB00016226888","spectrum_index":14525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163340","exact_mass":359.095,"inchikey":"RSWAMGLQEBPHID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.103,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016226889","spectrum_index":14526},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163340","exact_mass":359.096,"inchikey":"RSWAMGLQEBPHID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.085,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016226890","spectrum_index":14527},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triletide","exact_mass":505.233,"inchikey":"ZHAGGRWTJXROKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.222,"smiles":"COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O","spectrum_id":"CCMSLIB00016226891","spectrum_index":14528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Triletide","exact_mass":505.233,"inchikey":"ZHAGGRWTJXROKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.241,"smiles":"COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O","spectrum_id":"CCMSLIB00016226892","spectrum_index":14529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorediplon","exact_mass":394.09,"inchikey":"NQPOCLFSADOXBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.098,"smiles":"CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1","spectrum_id":"CCMSLIB00016226893","spectrum_index":14530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PGD2-IN-1","exact_mass":459.112,"inchikey":"FJKKCRCBBAXLQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.12,"smiles":"COc1nc(-c2cc(C(C)(C)C(=O)O)ccc2)cc(NCCc2c(Cl)cc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016226894","spectrum_index":14531},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-664511","exact_mass":522.248,"inchikey":"USEDUTJSKDZBGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.238,"smiles":"COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1","spectrum_id":"CCMSLIB00016226895","spectrum_index":14532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-664511","exact_mass":522.248,"inchikey":"USEDUTJSKDZBGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.256,"smiles":"COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1","spectrum_id":"CCMSLIB00016226896","spectrum_index":14533},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CP-664511","exact_mass":522.248,"inchikey":"USEDUTJSKDZBGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.282,"smiles":"COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1","spectrum_id":"CCMSLIB00016226897","spectrum_index":14534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pridinol","exact_mass":295.194,"inchikey":"RQXCLMGKHJWMOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016226898","spectrum_index":14535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"50SF8H9DCZ","exact_mass":532.25,"inchikey":"ZGFJFBOLVLFLLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.258,"smiles":"CC(C)(O)c1cc2c(cc1)OCc1c(cccn1)C2=CCCN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1","spectrum_id":"CCMSLIB00016226899","spectrum_index":14536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxaflumazine","exact_mass":507.217,"inchikey":"GXCXYCOOYDMQOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.225,"smiles":"FC(F)(F)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCC2OCCCO2)CC1","spectrum_id":"CCMSLIB00016226900","spectrum_index":14537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7262826","exact_mass":361.145,"inchikey":"ZZAHGXRAZDVLJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.153,"smiles":"CC(C)C(CS)C(=O)NC(Cc1ccc(-n2cccn2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016226901","spectrum_index":14538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162820","exact_mass":426.042,"inchikey":"PDJVTDMUFGCKJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.05,"smiles":"Cc1c(COc2cc(Cl)c(C(N)=O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1","spectrum_id":"CCMSLIB00016226902","spectrum_index":14539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162731","exact_mass":452.877,"inchikey":"UXLXVDHDZRBQOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.885,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226903","spectrum_index":14540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cercainide","exact_mass":396.3,"inchikey":"ZUOZQEHRRLAEBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.307,"smiles":"CCN(CC)CCOCC(COc1ccccc1OC)OCCN(CC)CC","spectrum_id":"CCMSLIB00016226904","spectrum_index":14541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pritelivir","exact_mass":402.082,"inchikey":"IVZKZONQVYTCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.09,"smiles":"Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1","spectrum_id":"CCMSLIB00016226905","spectrum_index":14542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raubasin","exact_mass":352.179,"inchikey":"GRTOGORTSDXSFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.187,"smiles":"COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12","spectrum_id":"CCMSLIB00016226907","spectrum_index":14543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1610358-53-6","exact_mass":404.112,"inchikey":"YZCUMZWULWOUMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.12,"smiles":"COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1","spectrum_id":"CCMSLIB00016226908","spectrum_index":14544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BB-83698","exact_mass":530.311,"inchikey":"IBEANEPZNLVRRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.318,"smiles":"CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2cc3c(cc2)OCO3)CC1","spectrum_id":"CCMSLIB00016226909","spectrum_index":14545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-03814735","exact_mass":474.2,"inchikey":"RYYNGWLOYLRZLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.208,"smiles":"CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1","spectrum_id":"CCMSLIB00016226910","spectrum_index":14546},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-03814735","exact_mass":474.2,"inchikey":"RYYNGWLOYLRZLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.19,"smiles":"CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1","spectrum_id":"CCMSLIB00016226911","spectrum_index":14547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CyPPA","exact_mass":285.196,"inchikey":"USEMRPYUFJNFQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.204,"smiles":"Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1","spectrum_id":"CCMSLIB00016226912","spectrum_index":14548},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"docarpamine","exact_mass":470.173,"inchikey":"ZLVMAMIPILWYHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.163,"smiles":"CCOC(=O)Oc1c(OC(=O)OCC)cc(CCNC(=O)C(CCSC)NC(C)=O)cc1","spectrum_id":"CCMSLIB00016226913","spectrum_index":14549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flucloxacillin","exact_mass":453.056,"inchikey":"UIOFUWFRIANQPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.064,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1","spectrum_id":"CCMSLIB00016226914","spectrum_index":14550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162920","exact_mass":471.203,"inchikey":"SVFBKRQZSXTEKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.211,"smiles":"CNS(=O)(=O)c1cc(C(=O)NCC2CCCCN2C(=O)OC(C)(C)C)c(OC)c(OC)c1","spectrum_id":"CCMSLIB00016226915","spectrum_index":14551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Anecortave acetate","exact_mass":386.209,"inchikey":"YUWPMEXLKGOSBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.217,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C","spectrum_id":"CCMSLIB00016226916","spectrum_index":14552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KT2-962 free acid","exact_mass":495.095,"inchikey":"ONMQCKPUEFDWIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.103,"smiles":"CC(C)c1ccc2-c(c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc2S(=O)(=O)O)cc1","spectrum_id":"CCMSLIB00016226917","spectrum_index":14553},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLPG0974","exact_mass":484.122,"inchikey":"MPMKMQHJHDHPBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.112,"smiles":"CC1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12","spectrum_id":"CCMSLIB00016226918","spectrum_index":14554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLPG0974","exact_mass":484.122,"inchikey":"MPMKMQHJHDHPBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.13,"smiles":"CC1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12","spectrum_id":"CCMSLIB00016226919","spectrum_index":14555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diaplasinin","exact_mass":501.253,"inchikey":"BDPXZFKVHDEPIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.261,"smiles":"CCCCCc1c(-c2cc3c(cc2)cc(OCc2n[nH]nn2)cc3)n(Cc2ccccc2)c2ccccc12","spectrum_id":"CCMSLIB00016226920","spectrum_index":14556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milbemycin oxime","exact_mass":541.303,"inchikey":"VDBGCWFGLMXRIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.311,"smiles":"CC1=CCC2CC(CC3(CCC(C)C(C)O3)O2)OC(=O)C2C=C(C)C(=NO)C3OCC(=CC=CC(C)C1)C23O","spectrum_id":"CCMSLIB00016226921","spectrum_index":14557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pridinol","exact_mass":295.194,"inchikey":"RQXCLMGKHJWMOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016226922","spectrum_index":14558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxaflumazine","exact_mass":507.218,"inchikey":"GXCXYCOOYDMQOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.225,"smiles":"FC(F)(F)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCC2OCCCO2)CC1","spectrum_id":"CCMSLIB00016226923","spectrum_index":14559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162820","exact_mass":426.042,"inchikey":"PDJVTDMUFGCKJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.05,"smiles":"Cc1c(COc2cc(Cl)c(C(N)=O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1","spectrum_id":"CCMSLIB00016226924","spectrum_index":14560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diaplasinin","exact_mass":501.253,"inchikey":"BDPXZFKVHDEPIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.261,"smiles":"CCCCCc1c(-c2cc3c(cc2)cc(OCc2n[nH]nn2)cc3)n(Cc2ccccc2)c2ccccc12","spectrum_id":"CCMSLIB00016226925","spectrum_index":14561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162731","exact_mass":452.876,"inchikey":"UXLXVDHDZRBQOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.884,"smiles":"Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016226926","spectrum_index":14562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cercainide","exact_mass":396.299,"inchikey":"ZUOZQEHRRLAEBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.307,"smiles":"CCN(CC)CCOCC(COc1ccccc1OC)OCCN(CC)CC","spectrum_id":"CCMSLIB00016226927","spectrum_index":14563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazadrol","exact_mass":287.083,"inchikey":"DITYEPYMBCHKLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.09,"smiles":"OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016226928","spectrum_index":14564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pritelivir","exact_mass":402.083,"inchikey":"IVZKZONQVYTCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.091,"smiles":"Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1","spectrum_id":"CCMSLIB00016226929","spectrum_index":14565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raubasin","exact_mass":352.179,"inchikey":"GRTOGORTSDXSFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.187,"smiles":"COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12","spectrum_id":"CCMSLIB00016226930","spectrum_index":14566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BB-83698","exact_mass":530.311,"inchikey":"IBEANEPZNLVRRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.319,"smiles":"CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2cc3c(cc2)OCO3)CC1","spectrum_id":"CCMSLIB00016226931","spectrum_index":14567},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BB-83698","exact_mass":530.311,"inchikey":"IBEANEPZNLVRRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.301,"smiles":"CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2cc3c(cc2)OCO3)CC1","spectrum_id":"CCMSLIB00016226932","spectrum_index":14568},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-03814735","exact_mass":474.199,"inchikey":"RYYNGWLOYLRZLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.189,"smiles":"CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1","spectrum_id":"CCMSLIB00016226933","spectrum_index":14569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-03814735","exact_mass":474.199,"inchikey":"RYYNGWLOYLRZLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.207,"smiles":"CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1","spectrum_id":"CCMSLIB00016226934","spectrum_index":14570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CyPPA","exact_mass":285.196,"inchikey":"USEMRPYUFJNFQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.203,"smiles":"Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1","spectrum_id":"CCMSLIB00016226935","spectrum_index":14571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"50SF8H9DCZ","exact_mass":532.25,"inchikey":"ZGFJFBOLVLFLLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.258,"smiles":"CC(C)(O)c1cc2c(cc1)OCc1c(cccn1)C2=CCCN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1","spectrum_id":"CCMSLIB00016226936","spectrum_index":14572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pritelivir","exact_mass":402.083,"inchikey":"IVZKZONQVYTCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.09,"smiles":"Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1","spectrum_id":"CCMSLIB00016226937","spectrum_index":14573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pridinol","exact_mass":295.194,"inchikey":"RQXCLMGKHJWMOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.202,"smiles":"OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016226938","spectrum_index":14574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxaflumazine","exact_mass":507.218,"inchikey":"GXCXYCOOYDMQOK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.226,"smiles":"FC(F)(F)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCC2OCCCO2)CC1","spectrum_id":"CCMSLIB00016226939","spectrum_index":14575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162820","exact_mass":426.042,"inchikey":"PDJVTDMUFGCKJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.05,"smiles":"Cc1c(COc2cc(Cl)c(C(N)=O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1","spectrum_id":"CCMSLIB00016226940","spectrum_index":14576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cercainide","exact_mass":396.299,"inchikey":"ZUOZQEHRRLAEBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.307,"smiles":"CCN(CC)CCOCC(COc1ccccc1OC)OCCN(CC)CC","spectrum_id":"CCMSLIB00016226941","spectrum_index":14577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazadrol","exact_mass":287.083,"inchikey":"DITYEPYMBCHKLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.09,"smiles":"OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016226942","spectrum_index":14578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raubasin","exact_mass":352.179,"inchikey":"GRTOGORTSDXSFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.187,"smiles":"COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12","spectrum_id":"CCMSLIB00016226943","spectrum_index":14579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BB-83698","exact_mass":530.31,"inchikey":"IBEANEPZNLVRRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.318,"smiles":"CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2cc3c(cc2)OCO3)CC1","spectrum_id":"CCMSLIB00016226945","spectrum_index":14580},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-03814735","exact_mass":474.199,"inchikey":"RYYNGWLOYLRZLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.189,"smiles":"CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1","spectrum_id":"CCMSLIB00016226946","spectrum_index":14581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-03814735","exact_mass":474.199,"inchikey":"RYYNGWLOYLRZLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.207,"smiles":"CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1","spectrum_id":"CCMSLIB00016226947","spectrum_index":14582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CyPPA","exact_mass":285.196,"inchikey":"USEMRPYUFJNFQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.204,"smiles":"Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1","spectrum_id":"CCMSLIB00016226948","spectrum_index":14583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"50SF8H9DCZ","exact_mass":532.25,"inchikey":"ZGFJFBOLVLFLLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.257,"smiles":"CC(C)(O)c1cc2c(cc1)OCc1c(cccn1)C2=CCCN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1","spectrum_id":"CCMSLIB00016226949","spectrum_index":14584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flucloxacillin","exact_mass":453.056,"inchikey":"UIOFUWFRIANQPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.064,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1","spectrum_id":"CCMSLIB00016226950","spectrum_index":14585},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Flucloxacillin","exact_mass":453.056,"inchikey":"UIOFUWFRIANQPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.046,"smiles":"Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1","spectrum_id":"CCMSLIB00016226951","spectrum_index":14586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"72821-05-7","exact_mass":295.143,"inchikey":"CUYLJVJMQPPTOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.151,"smiles":"COc1cccc(CN2C[Si](C)(C)O[Si](C)(C)C2)c1","spectrum_id":"CCMSLIB00016226952","spectrum_index":14587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"132746-60-2","exact_mass":412.252,"inchikey":"FLNYLINBEZROPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.26,"smiles":"COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016226953","spectrum_index":14588},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelitrexol","exact_mass":463.153,"inchikey":"QXOPTIPQEVJERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.142,"smiles":"Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016226954","spectrum_index":14589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelitrexol","exact_mass":463.153,"inchikey":"QXOPTIPQEVJERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.16,"smiles":"Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016226955","spectrum_index":14590},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raltitrexed","exact_mass":458.126,"inchikey":"IVTVGDXNLFLDRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.116,"smiles":"Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1","spectrum_id":"CCMSLIB00016226956","spectrum_index":14591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raltitrexed","exact_mass":458.126,"inchikey":"IVTVGDXNLFLDRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.134,"smiles":"Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1","spectrum_id":"CCMSLIB00016226957","spectrum_index":14592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spirofylline","exact_mass":480.213,"inchikey":"DSRGPEAMMDAUGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.221,"smiles":"Cn1c(=O)c2c(ncn2CC(=O)N2CC3(CCN(CCc4ccccc4)CC3)OC2=O)n(C)c1=O","spectrum_id":"CCMSLIB00016226958","spectrum_index":14593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEDROXALOL","exact_mass":372.169,"inchikey":"MPQWSYJGFLADEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.177,"smiles":"CC(CCc1cc2c(cc1)OCO2)NCC(O)c1cc(C(N)=O)c(O)cc1","spectrum_id":"CCMSLIB00016226959","spectrum_index":14594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-1775","exact_mass":500.265,"inchikey":"BKWJAKQVGHWELA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.273,"smiles":"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1","spectrum_id":"CCMSLIB00016226960","spectrum_index":14595},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candoxatrilat","exact_mass":399.225,"inchikey":"ACZWIDANLCXHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.189,"smiles":"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016226961","spectrum_index":14596},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candoxatrilat","exact_mass":399.225,"inchikey":"ACZWIDANLCXHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.223,"smiles":"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016226962","spectrum_index":14597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candoxatrilat","exact_mass":399.225,"inchikey":"ACZWIDANLCXHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.233,"smiles":"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016226963","spectrum_index":14598},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candoxatrilat","exact_mass":399.225,"inchikey":"ACZWIDANLCXHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.215,"smiles":"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016226964","spectrum_index":14599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"120280-33-3","exact_mass":280.121,"inchikey":"IPASVSRDRRKZCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.129,"smiles":"CC1(C)CC(c2cccc[n+]2[O-])c2c(ccc(C#N)c2)O1","spectrum_id":"CCMSLIB00016226966","spectrum_index":14600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAUROCHENODEOXYCHOLIC ACID","exact_mass":499.296,"inchikey":"BHTRKEVKTKCXOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.304,"smiles":"CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00016226967","spectrum_index":14601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spectinomycin","exact_mass":332.164,"inchikey":"UNFWWIHTNXNPBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.171,"smiles":"CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O","spectrum_id":"CCMSLIB00016226968","spectrum_index":14602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DW-1350","exact_mass":453.21,"inchikey":"JDXVNCOKDAGOAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.217,"smiles":"Cc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(C(C)C)s1","spectrum_id":"CCMSLIB00016226969","spectrum_index":14603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxprenoate","exact_mass":402.278,"inchikey":"DNHCHRGCTVRAFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.286,"smiles":"CCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3(O)CCC(=O)O)C12","spectrum_id":"CCMSLIB00016226970","spectrum_index":14604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eleclazine","exact_mass":415.115,"inchikey":"YNUAEEJQYHYLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.123,"smiles":"O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1","spectrum_id":"CCMSLIB00016226971","spectrum_index":14605},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eleclazine","exact_mass":415.115,"inchikey":"YNUAEEJQYHYLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.105,"smiles":"O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1","spectrum_id":"CCMSLIB00016226972","spectrum_index":14606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mianserin","exact_mass":264.163,"inchikey":"UEQUQVLFIPOEMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.171,"smiles":"CN1CCN2c3ccccc3Cc3ccccc3C2C1","spectrum_id":"CCMSLIB00016226973","spectrum_index":14607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"72821-05-7","exact_mass":295.143,"inchikey":"CUYLJVJMQPPTOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.151,"smiles":"COc1cccc(CN2C[Si](C)(C)O[Si](C)(C)C2)c1","spectrum_id":"CCMSLIB00016226974","spectrum_index":14608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"132746-60-2","exact_mass":412.252,"inchikey":"FLNYLINBEZROPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.26,"smiles":"COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016226975","spectrum_index":14609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelitrexol","exact_mass":463.153,"inchikey":"QXOPTIPQEVJERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.161,"smiles":"Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016226976","spectrum_index":14610},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelitrexol","exact_mass":463.153,"inchikey":"QXOPTIPQEVJERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.143,"smiles":"Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016226977","spectrum_index":14611},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raltitrexed","exact_mass":458.126,"inchikey":"IVTVGDXNLFLDRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.115,"smiles":"Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1","spectrum_id":"CCMSLIB00016226978","spectrum_index":14612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raltitrexed","exact_mass":458.126,"inchikey":"IVTVGDXNLFLDRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.134,"smiles":"Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1","spectrum_id":"CCMSLIB00016226979","spectrum_index":14613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEDROXALOL","exact_mass":372.169,"inchikey":"MPQWSYJGFLADEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.176,"smiles":"CC(CCc1cc2c(cc1)OCO2)NCC(O)c1cc(C(N)=O)c(O)cc1","spectrum_id":"CCMSLIB00016226980","spectrum_index":14614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-1775","exact_mass":500.265,"inchikey":"BKWJAKQVGHWELA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.273,"smiles":"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1","spectrum_id":"CCMSLIB00016226981","spectrum_index":14615},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candoxatrilat","exact_mass":399.226,"inchikey":"ACZWIDANLCXHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.216,"smiles":"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016226982","spectrum_index":14616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candoxatrilat","exact_mass":399.226,"inchikey":"ACZWIDANLCXHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.234,"smiles":"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016226983","spectrum_index":14617},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candoxatrilat","exact_mass":399.226,"inchikey":"ACZWIDANLCXHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.223,"smiles":"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016226984","spectrum_index":14618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"120280-33-3","exact_mass":280.121,"inchikey":"IPASVSRDRRKZCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.129,"smiles":"CC1(C)CC(c2cccc[n+]2[O-])c2c(ccc(C#N)c2)O1","spectrum_id":"CCMSLIB00016226985","spectrum_index":14619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spectinomycin","exact_mass":332.164,"inchikey":"UNFWWIHTNXNPBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.171,"smiles":"CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O","spectrum_id":"CCMSLIB00016226986","spectrum_index":14620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DW-1350","exact_mass":453.209,"inchikey":"JDXVNCOKDAGOAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.217,"smiles":"Cc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(C(C)C)s1","spectrum_id":"CCMSLIB00016226987","spectrum_index":14621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxprenoate","exact_mass":402.277,"inchikey":"DNHCHRGCTVRAFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.285,"smiles":"CCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3(O)CCC(=O)O)C12","spectrum_id":"CCMSLIB00016226988","spectrum_index":14622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eleclazine","exact_mass":415.114,"inchikey":"YNUAEEJQYHYLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.122,"smiles":"O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1","spectrum_id":"CCMSLIB00016226990","spectrum_index":14623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mianserin","exact_mass":264.163,"inchikey":"UEQUQVLFIPOEMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.17,"smiles":"CN1CCN2c3ccccc3Cc3ccccc3C2C1","spectrum_id":"CCMSLIB00016226991","spectrum_index":14624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"72821-05-7","exact_mass":295.143,"inchikey":"CUYLJVJMQPPTOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.151,"smiles":"COc1cccc(CN2C[Si](C)(C)O[Si](C)(C)C2)c1","spectrum_id":"CCMSLIB00016226992","spectrum_index":14625},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelitrexol","exact_mass":463.152,"inchikey":"QXOPTIPQEVJERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.142,"smiles":"Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016226993","spectrum_index":14626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pelitrexol","exact_mass":463.152,"inchikey":"QXOPTIPQEVJERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.16,"smiles":"Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1","spectrum_id":"CCMSLIB00016226994","spectrum_index":14627},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raltitrexed","exact_mass":458.126,"inchikey":"IVTVGDXNLFLDRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.116,"smiles":"Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1","spectrum_id":"CCMSLIB00016226995","spectrum_index":14628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raltitrexed","exact_mass":458.126,"inchikey":"IVTVGDXNLFLDRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.134,"smiles":"Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1","spectrum_id":"CCMSLIB00016226996","spectrum_index":14629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEDROXALOL","exact_mass":372.169,"inchikey":"MPQWSYJGFLADEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.177,"smiles":"CC(CCc1cc2c(cc1)OCO2)NCC(O)c1cc(C(N)=O)c(O)cc1","spectrum_id":"CCMSLIB00016226997","spectrum_index":14630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-1775","exact_mass":500.266,"inchikey":"BKWJAKQVGHWELA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.273,"smiles":"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1","spectrum_id":"CCMSLIB00016226998","spectrum_index":14631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candoxatrilat","exact_mass":399.225,"inchikey":"ACZWIDANLCXHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.233,"smiles":"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016226999","spectrum_index":14632},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"candoxatrilat","exact_mass":399.225,"inchikey":"ACZWIDANLCXHBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.215,"smiles":"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O","spectrum_id":"CCMSLIB00016227000","spectrum_index":14633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"120280-33-3","exact_mass":280.121,"inchikey":"IPASVSRDRRKZCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.129,"smiles":"CC1(C)CC(c2cccc[n+]2[O-])c2c(ccc(C#N)c2)O1","spectrum_id":"CCMSLIB00016227001","spectrum_index":14634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"132746-60-2","exact_mass":412.252,"inchikey":"FLNYLINBEZROPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.26,"smiles":"COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227002","spectrum_index":14635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Spectinomycin","exact_mass":332.164,"inchikey":"UNFWWIHTNXNPBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.171,"smiles":"CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O","spectrum_id":"CCMSLIB00016227003","spectrum_index":14636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DW-1350","exact_mass":453.208,"inchikey":"JDXVNCOKDAGOAM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.216,"smiles":"Cc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(C(C)C)s1","spectrum_id":"CCMSLIB00016227004","spectrum_index":14637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oxprenoate","exact_mass":402.277,"inchikey":"DNHCHRGCTVRAFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.285,"smiles":"CCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3(O)CCC(=O)O)C12","spectrum_id":"CCMSLIB00016227005","spectrum_index":14638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eleclazine","exact_mass":415.115,"inchikey":"YNUAEEJQYHYLMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.123,"smiles":"O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1","spectrum_id":"CCMSLIB00016227006","spectrum_index":14639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefoselisum","exact_mass":522.109,"inchikey":"ZINFAXPQMLDEEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.117,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016227007","spectrum_index":14640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LIBENZAPRIL","exact_mass":363.179,"inchikey":"AXTCRUUITQKBAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.187,"smiles":"NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O","spectrum_id":"CCMSLIB00016227008","spectrum_index":14641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nofecainide","exact_mass":340.179,"inchikey":"KUHVZVZAYMLXGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.186,"smiles":"CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1","spectrum_id":"CCMSLIB00016227009","spectrum_index":14642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lecozotan","exact_mass":483.228,"inchikey":"NRPQELCNMADTOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.235,"smiles":"CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1","spectrum_id":"CCMSLIB00016227010","spectrum_index":14643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Umespirone","exact_mass":512.3,"inchikey":"BXNRTMZZILHVNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.308,"smiles":"CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C","spectrum_id":"CCMSLIB00016227011","spectrum_index":14644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deferasirox","exact_mass":373.106,"inchikey":"BOFQWVMAQOTZIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.114,"smiles":"O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1","spectrum_id":"CCMSLIB00016227012","spectrum_index":14645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(-)-Epigallocatechin gallate","exact_mass":458.085,"inchikey":"WMBWREPUVVBILR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.093,"smiles":"O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1","spectrum_id":"CCMSLIB00016227013","spectrum_index":14646},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(-)-Epigallocatechin gallate","exact_mass":458.084,"inchikey":"WMBWREPUVVBILR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.074,"smiles":"O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1","spectrum_id":"CCMSLIB00016227014","spectrum_index":14647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiapamil","exact_mass":555.195,"inchikey":"ZROUQTNYPCANTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.203,"smiles":"COc1c(OC)cc(CCN(C)CCCC2(c3cc(OC)c(OC)cc3)S(=O)(=O)CCCS2(=O)=O)cc1","spectrum_id":"CCMSLIB00016227015","spectrum_index":14648},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiapamil","exact_mass":555.195,"inchikey":"ZROUQTNYPCANTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.185,"smiles":"COc1c(OC)cc(CCN(C)CCCC2(c3cc(OC)c(OC)cc3)S(=O)(=O)CCCS2(=O)=O)cc1","spectrum_id":"CCMSLIB00016227016","spectrum_index":14649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Iclaprim","exact_mass":354.169,"inchikey":"HWJPWWYTGBZDEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.177,"smiles":"COc1c(OC)c2c(C=CC(C3CC3)O2)c(Cc2cnc(N)nc2N)c1","spectrum_id":"CCMSLIB00016227017","spectrum_index":14650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP3026","exact_mass":580.294,"inchikey":"MGGBYMDAPCCKCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.301,"smiles":"COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1","spectrum_id":"CCMSLIB00016227018","spectrum_index":14651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S 16924","exact_mass":385.169,"inchikey":"DXBFVLGYPFUTEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.177,"smiles":"O=C(CC1CCN(CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016227019","spectrum_index":14652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"936339-60-5","exact_mass":358.143,"inchikey":"WSEKTEUGRLFBSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.151,"smiles":"Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)cccn1","spectrum_id":"CCMSLIB00016227020","spectrum_index":14653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Substituted piperidines-1","exact_mass":517.317,"inchikey":"NLJAGSJEAGPLOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.324,"smiles":"CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC(c2ccccc2CCc2n[nH]nn2)CC1","spectrum_id":"CCMSLIB00016227021","spectrum_index":14654},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WN-1316","exact_mass":349.19,"inchikey":"JPLQUMVXDBHHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.18,"smiles":"Cc1cc(C)c(N(C)CC(=O)Nc2ncc(-c3ccccn3)[nH]2)c(C)c1","spectrum_id":"CCMSLIB00016227022","spectrum_index":14655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WN-1316","exact_mass":349.19,"inchikey":"JPLQUMVXDBHHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.198,"smiles":"Cc1cc(C)c(N(C)CC(=O)Nc2ncc(-c3ccccn3)[nH]2)c(C)c1","spectrum_id":"CCMSLIB00016227023","spectrum_index":14656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LY2334737","exact_mass":389.177,"inchikey":"MEOYFIHNRBNEPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.184,"smiles":"CCCC(CCC)C(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1","spectrum_id":"CCMSLIB00016227024","spectrum_index":14657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epertinib","exact_mass":559.177,"inchikey":"IBCIAMOTBDGBJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.185,"smiles":"CC#CC(=NOCC1COCCN1)c1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1","spectrum_id":"CCMSLIB00016227025","spectrum_index":14658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"630407-66-8","exact_mass":471.128,"inchikey":"HIBWHHQXUSKNOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.135,"smiles":"COc1c(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc2CCN(C)CCc2c1","spectrum_id":"CCMSLIB00016227026","spectrum_index":14659},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-839","exact_mass":571.161,"inchikey":"PRAAPINBUWJLGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.151,"smiles":"O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1","spectrum_id":"CCMSLIB00016227027","spectrum_index":14660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-839","exact_mass":571.161,"inchikey":"PRAAPINBUWJLGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.169,"smiles":"O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1","spectrum_id":"CCMSLIB00016227028","spectrum_index":14661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofibride","exact_mass":327.123,"inchikey":"CXQGFLBVUNUQIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.131,"smiles":"CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016227029","spectrum_index":14662},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Embusartan","exact_mass":461.186,"inchikey":"LYVGOAYMIAQLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.176,"smiles":"CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227030","spectrum_index":14663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Embusartan","exact_mass":461.186,"inchikey":"LYVGOAYMIAQLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.194,"smiles":"CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227031","spectrum_index":14664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pemafibrate","exact_mass":490.211,"inchikey":"ZHKNLJLMDFQVHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.219,"smiles":"CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O","spectrum_id":"CCMSLIB00016227032","spectrum_index":14665},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pemafibrate","exact_mass":490.211,"inchikey":"ZHKNLJLMDFQVHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.2,"smiles":"CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O","spectrum_id":"CCMSLIB00016227033","spectrum_index":14666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefoselisum","exact_mass":522.112,"inchikey":"ZINFAXPQMLDEEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.119,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016227034","spectrum_index":14667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LIBENZAPRIL","exact_mass":363.18,"inchikey":"AXTCRUUITQKBAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.188,"smiles":"NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O","spectrum_id":"CCMSLIB00016227035","spectrum_index":14668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fenspiride","exact_mass":260.153,"inchikey":"FVNFBBAOMBJTST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.161,"smiles":"O=C1NCC2(CCN(CCc3ccccc3)CC2)O1","spectrum_id":"CCMSLIB00016227036","spectrum_index":14669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nofecainide","exact_mass":340.179,"inchikey":"KUHVZVZAYMLXGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.187,"smiles":"CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1","spectrum_id":"CCMSLIB00016227037","spectrum_index":14670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP3026","exact_mass":580.294,"inchikey":"MGGBYMDAPCCKCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.302,"smiles":"COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1","spectrum_id":"CCMSLIB00016227038","spectrum_index":14671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deferasirox","exact_mass":373.107,"inchikey":"BOFQWVMAQOTZIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.115,"smiles":"O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1","spectrum_id":"CCMSLIB00016227039","spectrum_index":14672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S 16924","exact_mass":385.169,"inchikey":"DXBFVLGYPFUTEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.177,"smiles":"O=C(CC1CCN(CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016227040","spectrum_index":14673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lecozotan","exact_mass":483.228,"inchikey":"NRPQELCNMADTOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.236,"smiles":"CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1","spectrum_id":"CCMSLIB00016227041","spectrum_index":14674},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lecozotan","exact_mass":483.228,"inchikey":"NRPQELCNMADTOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.218,"smiles":"CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1","spectrum_id":"CCMSLIB00016227042","spectrum_index":14675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"936339-60-5","exact_mass":358.143,"inchikey":"WSEKTEUGRLFBSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.151,"smiles":"Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)cccn1","spectrum_id":"CCMSLIB00016227044","spectrum_index":14676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Substituted piperidines-1","exact_mass":517.317,"inchikey":"NLJAGSJEAGPLOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.325,"smiles":"CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC(c2ccccc2CCc2n[nH]nn2)CC1","spectrum_id":"CCMSLIB00016227045","spectrum_index":14677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Umespirone","exact_mass":512.299,"inchikey":"BXNRTMZZILHVNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.307,"smiles":"CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C","spectrum_id":"CCMSLIB00016227046","spectrum_index":14678},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Umespirone","exact_mass":512.299,"inchikey":"BXNRTMZZILHVNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.289,"smiles":"CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C","spectrum_id":"CCMSLIB00016227047","spectrum_index":14679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-839","exact_mass":571.161,"inchikey":"PRAAPINBUWJLGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.169,"smiles":"O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1","spectrum_id":"CCMSLIB00016227048","spectrum_index":14680},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-839","exact_mass":571.161,"inchikey":"PRAAPINBUWJLGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.151,"smiles":"O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1","spectrum_id":"CCMSLIB00016227049","spectrum_index":14681},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofibride","exact_mass":327.124,"inchikey":"CXQGFLBVUNUQIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.088,"smiles":"CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016227050","spectrum_index":14682},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofibride","exact_mass":327.124,"inchikey":"CXQGFLBVUNUQIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.114,"smiles":"CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016227051","spectrum_index":14683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofibride","exact_mass":327.124,"inchikey":"CXQGFLBVUNUQIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.132,"smiles":"CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016227052","spectrum_index":14684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Embusartan","exact_mass":461.187,"inchikey":"LYVGOAYMIAQLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.194,"smiles":"CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227053","spectrum_index":14685},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Embusartan","exact_mass":461.187,"inchikey":"LYVGOAYMIAQLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.176,"smiles":"CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227054","spectrum_index":14686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pemafibrate","exact_mass":490.21,"inchikey":"ZHKNLJLMDFQVHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.218,"smiles":"CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O","spectrum_id":"CCMSLIB00016227055","spectrum_index":14687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefoselisum","exact_mass":522.109,"inchikey":"ZINFAXPQMLDEEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.117,"smiles":"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CSC12)c1csc(N)n1","spectrum_id":"CCMSLIB00016227056","spectrum_index":14688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LIBENZAPRIL","exact_mass":363.179,"inchikey":"AXTCRUUITQKBAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.187,"smiles":"NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O","spectrum_id":"CCMSLIB00016227057","spectrum_index":14689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fenspiride","exact_mass":260.153,"inchikey":"FVNFBBAOMBJTST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.161,"smiles":"O=C1NCC2(CCN(CCc3ccccc3)CC2)O1","spectrum_id":"CCMSLIB00016227058","spectrum_index":14690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nofecainide","exact_mass":340.179,"inchikey":"KUHVZVZAYMLXGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.186,"smiles":"CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1","spectrum_id":"CCMSLIB00016227059","spectrum_index":14691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WN-1316","exact_mass":349.19,"inchikey":"JPLQUMVXDBHHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.198,"smiles":"Cc1cc(C)c(N(C)CC(=O)Nc2ncc(-c3ccccn3)[nH]2)c(C)c1","spectrum_id":"CCMSLIB00016227060","spectrum_index":14692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deferasirox","exact_mass":373.107,"inchikey":"BOFQWVMAQOTZIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.115,"smiles":"O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1","spectrum_id":"CCMSLIB00016227061","spectrum_index":14693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP3026","exact_mass":580.294,"inchikey":"MGGBYMDAPCCKCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.302,"smiles":"COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1","spectrum_id":"CCMSLIB00016227062","spectrum_index":14694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S 16924","exact_mass":385.169,"inchikey":"DXBFVLGYPFUTEZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.177,"smiles":"O=C(CC1CCN(CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016227063","spectrum_index":14695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lecozotan","exact_mass":483.227,"inchikey":"NRPQELCNMADTOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.235,"smiles":"CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1","spectrum_id":"CCMSLIB00016227064","spectrum_index":14696},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lecozotan","exact_mass":483.227,"inchikey":"NRPQELCNMADTOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.216,"smiles":"CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1","spectrum_id":"CCMSLIB00016227065","spectrum_index":14697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"936339-60-5","exact_mass":358.143,"inchikey":"WSEKTEUGRLFBSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.15,"smiles":"Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)cccn1","spectrum_id":"CCMSLIB00016227066","spectrum_index":14698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Substituted piperidines-1","exact_mass":517.317,"inchikey":"NLJAGSJEAGPLOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.325,"smiles":"CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC(c2ccccc2CCc2n[nH]nn2)CC1","spectrum_id":"CCMSLIB00016227068","spectrum_index":14699},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Umespirone","exact_mass":512.3,"inchikey":"BXNRTMZZILHVNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.289,"smiles":"CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C","spectrum_id":"CCMSLIB00016227069","spectrum_index":14700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Umespirone","exact_mass":512.3,"inchikey":"BXNRTMZZILHVNJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.307,"smiles":"CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C","spectrum_id":"CCMSLIB00016227070","spectrum_index":14701},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-839","exact_mass":571.162,"inchikey":"PRAAPINBUWJLGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.151,"smiles":"O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1","spectrum_id":"CCMSLIB00016227071","spectrum_index":14702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB-839","exact_mass":571.162,"inchikey":"PRAAPINBUWJLGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.169,"smiles":"O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1","spectrum_id":"CCMSLIB00016227072","spectrum_index":14703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofibride","exact_mass":327.124,"inchikey":"CXQGFLBVUNUQIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.131,"smiles":"CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016227073","spectrum_index":14704},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofibride","exact_mass":327.124,"inchikey":"CXQGFLBVUNUQIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.087,"smiles":"CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016227074","spectrum_index":14705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Embusartan","exact_mass":461.186,"inchikey":"LYVGOAYMIAQLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.194,"smiles":"CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227075","spectrum_index":14706},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Embusartan","exact_mass":461.186,"inchikey":"LYVGOAYMIAQLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.176,"smiles":"CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227076","spectrum_index":14707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pemafibrate","exact_mass":490.211,"inchikey":"ZHKNLJLMDFQVHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.218,"smiles":"CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O","spectrum_id":"CCMSLIB00016227077","spectrum_index":14708},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pemafibrate","exact_mass":490.211,"inchikey":"ZHKNLJLMDFQVHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.2,"smiles":"CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O","spectrum_id":"CCMSLIB00016227078","spectrum_index":14709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cephapirin","exact_mass":423.056,"inchikey":"UQLLWWBDSUHNEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.063,"smiles":"CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1","spectrum_id":"CCMSLIB00016227079","spectrum_index":14710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenpiprane","exact_mass":279.199,"inchikey":"JXJPYHDHJZJWRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.207,"smiles":"c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227080","spectrum_index":14711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SLV-317 free base","exact_mass":635.245,"inchikey":"SXASYKWUZQHLET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":636.252,"smiles":"O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2n[nH]nc2CN2CCOCC2)CC1Cc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016227081","spectrum_index":14712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"112733-08-1","exact_mass":423.986,"inchikey":"XLOHSVVOWVIPFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.994,"smiles":"O=C(O)Cn1c(=O)n(Cc2c(F)cc(Br)cc2)c(=O)c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016227082","spectrum_index":14713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diphacinone","exact_mass":340.109,"inchikey":"JYGLAHSAISAEAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.117,"smiles":"O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227084","spectrum_index":14714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc-4392","exact_mass":391.226,"inchikey":"RRLWEQBPSAFVAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.234,"smiles":"Cc1c(C)c(N2CCN(CCCOc3cc4c(cc3)ccc(=O)[nH]4)CC2)ccc1","spectrum_id":"CCMSLIB00016227085","spectrum_index":14715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dexamethasone","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.208,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016227086","spectrum_index":14716},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.219,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227087","spectrum_index":14717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.237,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227088","spectrum_index":14718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL378856","exact_mass":324.114,"inchikey":"IDNIWMWKAMOXLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.122,"smiles":"COc1cc2c(cc1)NC(=O)C(CSC)N2C(=O)OC(C)C","spectrum_id":"CCMSLIB00016227089","spectrum_index":14719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Draflazine","exact_mass":603.198,"inchikey":"IWMYIWLIESDFRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.206,"smiles":"NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl","spectrum_id":"CCMSLIB00016227090","spectrum_index":14720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cholylsarcosine","exact_mass":479.325,"inchikey":"DRRMEMPJCIGHMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.333,"smiles":"CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016227091","spectrum_index":14721},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ambamustine","exact_mass":628.204,"inchikey":"XPGDODOEEWLHOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":651.194,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(Cc1cc(N(CCCl)CCCl)ccc1)NC(=O)C(N)Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016227092","spectrum_index":14722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ambamustine","exact_mass":628.204,"inchikey":"XPGDODOEEWLHOI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":629.212,"smiles":"CCOC(=O)C(CCSC)NC(=O)C(Cc1cc(N(CCCl)CCCl)ccc1)NC(=O)C(N)Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016227093","spectrum_index":14723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"897644-83-6","exact_mass":426.07,"inchikey":"OHMPXDCOVKOOAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.077,"smiles":"O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016227094","spectrum_index":14724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radalbuvir","exact_mass":543.265,"inchikey":"MUICUPWICXUNRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.273,"smiles":"CC1=CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)(COC3CCOC3)CC2)CC1","spectrum_id":"CCMSLIB00016227095","spectrum_index":14725},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radalbuvir","exact_mass":543.265,"inchikey":"MUICUPWICXUNRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.255,"smiles":"CC1=CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)(COC3CCOC3)CC2)CC1","spectrum_id":"CCMSLIB00016227096","spectrum_index":14726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cephapirin","exact_mass":423.056,"inchikey":"UQLLWWBDSUHNEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.064,"smiles":"CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1","spectrum_id":"CCMSLIB00016227097","spectrum_index":14727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MELPERONE","exact_mass":263.169,"inchikey":"DKMFBWQBDIGMHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.177,"smiles":"CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016227098","spectrum_index":14728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Blarcamesine","exact_mass":281.178,"inchikey":"BOTHKNZTGGXFEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.186,"smiles":"CN(C)CC1CCOC1(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227099","spectrum_index":14729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenpiprane","exact_mass":279.199,"inchikey":"JXJPYHDHJZJWRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.207,"smiles":"c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227100","spectrum_index":14730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Draflazine","exact_mass":603.198,"inchikey":"IWMYIWLIESDFRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.205,"smiles":"NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl","spectrum_id":"CCMSLIB00016227101","spectrum_index":14731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radalbuvir","exact_mass":543.266,"inchikey":"MUICUPWICXUNRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.273,"smiles":"CC1=CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)(COC3CCOC3)CC2)CC1","spectrum_id":"CCMSLIB00016227102","spectrum_index":14732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diphacinone","exact_mass":340.11,"inchikey":"JYGLAHSAISAEAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.117,"smiles":"O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227103","spectrum_index":14733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc-4392","exact_mass":391.226,"inchikey":"RRLWEQBPSAFVAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.234,"smiles":"Cc1c(C)c(N2CCN(CCCOc3cc4c(cc3)ccc(=O)[nH]4)CC2)ccc1","spectrum_id":"CCMSLIB00016227105","spectrum_index":14734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dexamethasone","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.208,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016227106","spectrum_index":14735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SLV-317 free base","exact_mass":635.244,"inchikey":"SXASYKWUZQHLET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":636.252,"smiles":"O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2n[nH]nc2CN2CCOCC2)CC1Cc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016227107","spectrum_index":14736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.237,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227108","spectrum_index":14737},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.219,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227109","spectrum_index":14738},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.193,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227110","spectrum_index":14739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ILEPCIMIDE","exact_mass":259.121,"inchikey":"BLPUOQGPBJPXRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.129,"smiles":"O=C(C=Cc1cc2c(cc1)OCO2)N1CCCCC1","spectrum_id":"CCMSLIB00016227111","spectrum_index":14740},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cholylsarcosine","exact_mass":479.324,"inchikey":"DRRMEMPJCIGHMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.314,"smiles":"CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016227112","spectrum_index":14741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cholylsarcosine","exact_mass":479.325,"inchikey":"DRRMEMPJCIGHMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.332,"smiles":"CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016227113","spectrum_index":14742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"897644-83-6","exact_mass":426.07,"inchikey":"OHMPXDCOVKOOAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.078,"smiles":"O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016227114","spectrum_index":14743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cephapirin","exact_mass":423.055,"inchikey":"UQLLWWBDSUHNEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.063,"smiles":"CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1","spectrum_id":"CCMSLIB00016227115","spectrum_index":14744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MELPERONE","exact_mass":263.169,"inchikey":"DKMFBWQBDIGMHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.177,"smiles":"CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016227116","spectrum_index":14745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fenpiprane","exact_mass":279.199,"inchikey":"JXJPYHDHJZJWRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.207,"smiles":"c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227117","spectrum_index":14746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SLV-317 free base","exact_mass":635.243,"inchikey":"SXASYKWUZQHLET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":636.251,"smiles":"O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2n[nH]nc2CN2CCOCC2)CC1Cc1c[nH]c2ccccc12","spectrum_id":"CCMSLIB00016227118","spectrum_index":14747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Draflazine","exact_mass":603.197,"inchikey":"IWMYIWLIESDFRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.205,"smiles":"NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl","spectrum_id":"CCMSLIB00016227119","spectrum_index":14748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Radalbuvir","exact_mass":543.266,"inchikey":"MUICUPWICXUNRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.273,"smiles":"CC1=CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)(COC3CCOC3)CC2)CC1","spectrum_id":"CCMSLIB00016227120","spectrum_index":14749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Diphacinone","exact_mass":340.109,"inchikey":"JYGLAHSAISAEAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.117,"smiles":"O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227121","spectrum_index":14750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Blarcamesine","exact_mass":281.179,"inchikey":"BOTHKNZTGGXFEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.186,"smiles":"CN(C)CC1CCOC1(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227122","spectrum_index":14751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Opc-4392","exact_mass":391.226,"inchikey":"RRLWEQBPSAFVAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.234,"smiles":"Cc1c(C)c(N2CCN(CCCOc3cc4c(cc3)ccc(=O)[nH]4)CC2)ccc1","spectrum_id":"CCMSLIB00016227123","spectrum_index":14752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dexamethasone","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.208,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00016227124","spectrum_index":14753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL378856","exact_mass":324.114,"inchikey":"IDNIWMWKAMOXLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.122,"smiles":"COc1cc2c(cc1)NC(=O)C(CSC)N2C(=O)OC(C)C","spectrum_id":"CCMSLIB00016227125","spectrum_index":14754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.237,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227127","spectrum_index":14755},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.219,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227128","spectrum_index":14756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ILEPCIMIDE","exact_mass":259.121,"inchikey":"BLPUOQGPBJPXRL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.129,"smiles":"O=C(C=Cc1cc2c(cc1)OCO2)N1CCCCC1","spectrum_id":"CCMSLIB00016227129","spectrum_index":14757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cholylsarcosine","exact_mass":479.324,"inchikey":"DRRMEMPJCIGHMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.332,"smiles":"CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016227130","spectrum_index":14758},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cholylsarcosine","exact_mass":479.324,"inchikey":"DRRMEMPJCIGHMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.313,"smiles":"CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C","spectrum_id":"CCMSLIB00016227131","spectrum_index":14759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"897644-83-6","exact_mass":426.07,"inchikey":"OHMPXDCOVKOOAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.078,"smiles":"O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1","spectrum_id":"CCMSLIB00016227132","spectrum_index":14760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161055","exact_mass":390.13,"inchikey":"HMRARORRDHCLOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.138,"smiles":"CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2cc1","spectrum_id":"CCMSLIB00016227133","spectrum_index":14761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"morniflumate","exact_mass":395.146,"inchikey":"LDXSPUSKBDTEKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.154,"smiles":"O=C(OCCN1CCOCC1)c1c(Nc2cccc(C(F)(F)F)c2)nccc1","spectrum_id":"CCMSLIB00016227134","spectrum_index":14762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABP-700","exact_mass":314.127,"inchikey":"DRAFVCKNYNQOKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.134,"smiles":"COC(=O)C1(OC(=O)c2cncn2C(C)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016227135","spectrum_index":14763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIPITROBAN","exact_mass":391.085,"inchikey":"NJDYXRUUHUXUDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.093,"smiles":"CC(C)(CC(=O)O)Cc1nc2c(ncc(Cl)c2)n1Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016227136","spectrum_index":14764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"galanthamine","exact_mass":287.152,"inchikey":"ASUTZQLVASHGKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1","spectrum_id":"CCMSLIB00016227137","spectrum_index":14765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC 663284","exact_mass":321.088,"inchikey":"BMKPVDQDJQWBPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.096,"smiles":"O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2c1cccn2","spectrum_id":"CCMSLIB00016227138","spectrum_index":14766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brinzolamide","exact_mass":383.065,"inchikey":"HCRKCZRJWPKOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.073,"smiles":"CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2","spectrum_id":"CCMSLIB00016227139","spectrum_index":14767},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-28326","exact_mass":421.273,"inchikey":"BESKMDLUOAVUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.262,"smiles":"CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C","spectrum_id":"CCMSLIB00016227140","spectrum_index":14768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-28326","exact_mass":421.273,"inchikey":"BESKMDLUOAVUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.28,"smiles":"CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C","spectrum_id":"CCMSLIB00016227141","spectrum_index":14769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aderbasib","exact_mass":416.206,"inchikey":"DJXMSZSZEIKLQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.214,"smiles":"COC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016227142","spectrum_index":14770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.193,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016227143","spectrum_index":14771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8033","exact_mass":471.136,"inchikey":"VMJFTOSOFDEKTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.144,"smiles":"Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1","spectrum_id":"CCMSLIB00016227144","spectrum_index":14772},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8033","exact_mass":471.136,"inchikey":"VMJFTOSOFDEKTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.126,"smiles":"Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1","spectrum_id":"CCMSLIB00016227145","spectrum_index":14773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defensamide","exact_mass":293.163,"inchikey":"GBTVWZMJUZJPBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.171,"smiles":"CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC","spectrum_id":"CCMSLIB00016227146","spectrum_index":14774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-9160","exact_mass":415.1,"inchikey":"RJWBOLLTMJMYNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.107,"smiles":"CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O","spectrum_id":"CCMSLIB00016227147","spectrum_index":14775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XL041","exact_mass":608.112,"inchikey":"HNAJDMYOTDNOBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.12,"smiles":"CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1","spectrum_id":"CCMSLIB00016227149","spectrum_index":14776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cobimetinib","exact_mass":531.063,"inchikey":"BSMCAPRUBJMWDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.071,"smiles":"O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1","spectrum_id":"CCMSLIB00016227150","spectrum_index":14777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide","exact_mass":419.123,"inchikey":"YTRZDTTZCDSVOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.131,"smiles":"NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016227151","spectrum_index":14778},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide","exact_mass":419.123,"inchikey":"YTRZDTTZCDSVOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.113,"smiles":"NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016227152","spectrum_index":14779},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ITX-5061 free base","exact_mass":583.236,"inchikey":"UUROSJLZNDSXRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.225,"smiles":"COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O","spectrum_id":"CCMSLIB00016227153","spectrum_index":14780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ITX-5061 free base","exact_mass":583.236,"inchikey":"UUROSJLZNDSXRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.243,"smiles":"COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O","spectrum_id":"CCMSLIB00016227154","spectrum_index":14781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"468060-99-3","exact_mass":329.989,"inchikey":"ALGFQPMFHIDLFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.997,"smiles":"Cc1cc2c(cc1)oc(-c1c(O)ccc(Br)c1)cc2=O","spectrum_id":"CCMSLIB00016227155","spectrum_index":14782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163073","exact_mass":497.079,"inchikey":"GXCACTNXGZGRGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.087,"smiles":"O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016227156","spectrum_index":14783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162912","exact_mass":412.037,"inchikey":"UCHFRKZERAJSOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.045,"smiles":"O=C(NCc1cscc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016227157","spectrum_index":14784},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saroglitazar","exact_mass":439.182,"inchikey":"MRWFZSLZNUJVQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.171,"smiles":"CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016227158","spectrum_index":14785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saroglitazar","exact_mass":439.182,"inchikey":"MRWFZSLZNUJVQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.19,"smiles":"CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016227159","spectrum_index":14786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC 663284","exact_mass":321.088,"inchikey":"BMKPVDQDJQWBPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.096,"smiles":"O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2c1cccn2","spectrum_id":"CCMSLIB00016227160","spectrum_index":14787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-28326","exact_mass":421.273,"inchikey":"BESKMDLUOAVUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.281,"smiles":"CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C","spectrum_id":"CCMSLIB00016227161","spectrum_index":14788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8033","exact_mass":471.136,"inchikey":"VMJFTOSOFDEKTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.144,"smiles":"Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1","spectrum_id":"CCMSLIB00016227162","spectrum_index":14789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XL041","exact_mass":608.112,"inchikey":"HNAJDMYOTDNOBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.119,"smiles":"CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1","spectrum_id":"CCMSLIB00016227163","spectrum_index":14790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"morniflumate","exact_mass":395.146,"inchikey":"LDXSPUSKBDTEKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.154,"smiles":"O=C(OCCN1CCOCC1)c1c(Nc2cccc(C(F)(F)F)c2)nccc1","spectrum_id":"CCMSLIB00016227164","spectrum_index":14791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ITX-5061 free base","exact_mass":583.235,"inchikey":"UUROSJLZNDSXRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.243,"smiles":"COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O","spectrum_id":"CCMSLIB00016227165","spectrum_index":14792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"468060-99-3","exact_mass":329.989,"inchikey":"ALGFQPMFHIDLFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.997,"smiles":"Cc1cc2c(cc1)oc(-c1c(O)ccc(Br)c1)cc2=O","spectrum_id":"CCMSLIB00016227166","spectrum_index":14793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIPITROBAN","exact_mass":391.086,"inchikey":"NJDYXRUUHUXUDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.094,"smiles":"CC(C)(CC(=O)O)Cc1nc2c(ncc(Cl)c2)n1Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016227167","spectrum_index":14794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162912","exact_mass":412.037,"inchikey":"UCHFRKZERAJSOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.045,"smiles":"O=C(NCc1cscc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016227168","spectrum_index":14795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"galanthamine","exact_mass":287.152,"inchikey":"ASUTZQLVASHGKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1","spectrum_id":"CCMSLIB00016227169","spectrum_index":14796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brinzolamide","exact_mass":383.065,"inchikey":"HCRKCZRJWPKOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.073,"smiles":"CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2","spectrum_id":"CCMSLIB00016227170","spectrum_index":14797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aderbasib","exact_mass":416.207,"inchikey":"DJXMSZSZEIKLQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.215,"smiles":"COC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016227171","spectrum_index":14798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.192,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.2,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016227172","spectrum_index":14799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161055","exact_mass":390.129,"inchikey":"HMRARORRDHCLOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.137,"smiles":"CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2cc1","spectrum_id":"CCMSLIB00016227173","spectrum_index":14800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defensamide","exact_mass":293.163,"inchikey":"GBTVWZMJUZJPBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.171,"smiles":"CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC","spectrum_id":"CCMSLIB00016227175","spectrum_index":14801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-9160","exact_mass":415.1,"inchikey":"RJWBOLLTMJMYNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.108,"smiles":"CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O","spectrum_id":"CCMSLIB00016227176","spectrum_index":14802},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-9160","exact_mass":415.1,"inchikey":"RJWBOLLTMJMYNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.09,"smiles":"CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O","spectrum_id":"CCMSLIB00016227177","spectrum_index":14803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cobimetinib","exact_mass":531.063,"inchikey":"BSMCAPRUBJMWDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.071,"smiles":"O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1","spectrum_id":"CCMSLIB00016227178","spectrum_index":14804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide","exact_mass":419.123,"inchikey":"YTRZDTTZCDSVOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.131,"smiles":"NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016227179","spectrum_index":14805},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide","exact_mass":419.123,"inchikey":"YTRZDTTZCDSVOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.113,"smiles":"NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016227180","spectrum_index":14806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163073","exact_mass":497.078,"inchikey":"GXCACTNXGZGRGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.086,"smiles":"O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016227181","spectrum_index":14807},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163073","exact_mass":497.078,"inchikey":"GXCACTNXGZGRGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.068,"smiles":"O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016227182","spectrum_index":14808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saroglitazar","exact_mass":439.181,"inchikey":"MRWFZSLZNUJVQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.188,"smiles":"CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016227183","spectrum_index":14809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC 663284","exact_mass":321.088,"inchikey":"BMKPVDQDJQWBPD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.096,"smiles":"O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2c1cccn2","spectrum_id":"CCMSLIB00016227184","spectrum_index":14810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XL041","exact_mass":608.112,"inchikey":"HNAJDMYOTDNOBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.119,"smiles":"CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1","spectrum_id":"CCMSLIB00016227185","spectrum_index":14811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"morniflumate","exact_mass":395.146,"inchikey":"LDXSPUSKBDTEKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.154,"smiles":"O=C(OCCN1CCOCC1)c1c(Nc2cccc(C(F)(F)F)c2)nccc1","spectrum_id":"CCMSLIB00016227186","spectrum_index":14812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"468060-99-3","exact_mass":329.989,"inchikey":"ALGFQPMFHIDLFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.997,"smiles":"Cc1cc2c(cc1)oc(-c1c(O)ccc(Br)c1)cc2=O","spectrum_id":"CCMSLIB00016227187","spectrum_index":14813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MIPITROBAN","exact_mass":391.086,"inchikey":"NJDYXRUUHUXUDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.093,"smiles":"CC(C)(CC(=O)O)Cc1nc2c(ncc(Cl)c2)n1Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016227188","spectrum_index":14814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162912","exact_mass":412.037,"inchikey":"UCHFRKZERAJSOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.045,"smiles":"O=C(NCc1cscc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F","spectrum_id":"CCMSLIB00016227189","spectrum_index":14815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"galanthamine","exact_mass":287.153,"inchikey":"ASUTZQLVASHGKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1","spectrum_id":"CCMSLIB00016227190","spectrum_index":14816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brinzolamide","exact_mass":383.065,"inchikey":"HCRKCZRJWPKOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.073,"smiles":"CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2","spectrum_id":"CCMSLIB00016227191","spectrum_index":14817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPC-28326","exact_mass":421.273,"inchikey":"BESKMDLUOAVUJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.281,"smiles":"CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C","spectrum_id":"CCMSLIB00016227192","spectrum_index":14818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aderbasib","exact_mass":416.206,"inchikey":"DJXMSZSZEIKLQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.214,"smiles":"COC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1","spectrum_id":"CCMSLIB00016227194","spectrum_index":14819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8033","exact_mass":471.137,"inchikey":"VMJFTOSOFDEKTM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.145,"smiles":"Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1","spectrum_id":"CCMSLIB00016227196","spectrum_index":14820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BRL-52656","exact_mass":354.193,"inchikey":"RFTWMVGLYKJUCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.201,"smiles":"O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1","spectrum_id":"CCMSLIB00016227197","spectrum_index":14821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161055","exact_mass":390.13,"inchikey":"HMRARORRDHCLOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.138,"smiles":"CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2cc1","spectrum_id":"CCMSLIB00016227198","spectrum_index":14822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defensamide","exact_mass":293.163,"inchikey":"GBTVWZMJUZJPBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.171,"smiles":"CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC","spectrum_id":"CCMSLIB00016227199","spectrum_index":14823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-9160","exact_mass":415.1,"inchikey":"RJWBOLLTMJMYNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.108,"smiles":"CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O","spectrum_id":"CCMSLIB00016227200","spectrum_index":14824},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-9160","exact_mass":415.1,"inchikey":"RJWBOLLTMJMYNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.09,"smiles":"CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O","spectrum_id":"CCMSLIB00016227201","spectrum_index":14825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cobimetinib","exact_mass":531.064,"inchikey":"BSMCAPRUBJMWDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.071,"smiles":"O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1","spectrum_id":"CCMSLIB00016227202","spectrum_index":14826},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide","exact_mass":419.124,"inchikey":"YTRZDTTZCDSVOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.114,"smiles":"NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016227203","spectrum_index":14827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide","exact_mass":419.124,"inchikey":"YTRZDTTZCDSVOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.132,"smiles":"NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1","spectrum_id":"CCMSLIB00016227204","spectrum_index":14828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ITX-5061 free base","exact_mass":583.236,"inchikey":"UUROSJLZNDSXRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.244,"smiles":"COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O","spectrum_id":"CCMSLIB00016227205","spectrum_index":14829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163073","exact_mass":497.079,"inchikey":"GXCACTNXGZGRGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.087,"smiles":"O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016227206","spectrum_index":14830},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163073","exact_mass":497.079,"inchikey":"GXCACTNXGZGRGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.069,"smiles":"O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1","spectrum_id":"CCMSLIB00016227207","spectrum_index":14831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saroglitazar","exact_mass":439.181,"inchikey":"MRWFZSLZNUJVQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.189,"smiles":"CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00016227208","spectrum_index":14832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-813160","exact_mass":484.328,"inchikey":"CMVHFGNTABZQJU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.336,"smiles":"CC(=O)NC1CC(NC(C)(C)C)CCC1N1CCC(Nc2ncnc3cc(C(C)(C)C)nn23)C1=O","spectrum_id":"CCMSLIB00016227209","spectrum_index":14833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethacizine","exact_mass":413.178,"inchikey":"PQXGNJKJMFUPPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.186,"smiles":"CCOC(=O)Nc1cc2c(cc1)Sc1ccccc1N2C(=O)CCN(CC)CC","spectrum_id":"CCMSLIB00016227210","spectrum_index":14834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pimodivir","exact_mass":399.151,"inchikey":"JGPXDNKSIXAZEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.159,"smiles":"O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F","spectrum_id":"CCMSLIB00016227211","spectrum_index":14835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"867334-05-2","exact_mass":475.178,"inchikey":"AQSSMEORRLJZLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.186,"smiles":"Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(O)c2)c1","spectrum_id":"CCMSLIB00016227212","spectrum_index":14836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-[2-(4-chlorophenyl)-5-(2-furyl)-4-oxazolyl]acetic acid","exact_mass":303.03,"inchikey":"KOJIULHCZVCANA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.038,"smiles":"O=C(O)Cc1c(-c2ccco2)oc(-c2ccc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016227213","spectrum_index":14837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MET-enkephalin","exact_mass":573.226,"inchikey":"YFGBQHOOROIVKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.234,"smiles":"CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016227214","spectrum_index":14838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"331771-20-1","exact_mass":513.238,"inchikey":"OGNYUTNQZVRGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.246,"smiles":"COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1","spectrum_id":"CCMSLIB00016227216","spectrum_index":14839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.237,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227217","spectrum_index":14840},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.219,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227218","spectrum_index":14841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4365146","exact_mass":409.11,"inchikey":"LKZCTOQTOWSTJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.118,"smiles":"Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016227219","spectrum_index":14842},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Leminoprazole","exact_mass":341.156,"inchikey":"PSIREIZGKQBEEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.146,"smiles":"CC(C)CN(C)c1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016227220","spectrum_index":14843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Leminoprazole","exact_mass":341.156,"inchikey":"PSIREIZGKQBEEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.164,"smiles":"CC(C)CN(C)c1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1","spectrum_id":"CCMSLIB00016227221","spectrum_index":14844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1161925-41-2","exact_mass":502.256,"inchikey":"YNIGIJNKAURBRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.263,"smiles":"CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO","spectrum_id":"CCMSLIB00016227222","spectrum_index":14845},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1161925-41-2","exact_mass":502.256,"inchikey":"YNIGIJNKAURBRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.245,"smiles":"CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO","spectrum_id":"CCMSLIB00016227223","spectrum_index":14846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telinavir","exact_mass":604.337,"inchikey":"ZILOOGIOHVCEKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.345,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016227224","spectrum_index":14847},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB2R-IN-1","exact_mass":608.104,"inchikey":"NHSFQIHOYMIPMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":631.094,"smiles":"CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016227225","spectrum_index":14848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB2R-IN-1","exact_mass":608.104,"inchikey":"NHSFQIHOYMIPMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.112,"smiles":"CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016227226","spectrum_index":14849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"331771-20-1","exact_mass":513.238,"inchikey":"OGNYUTNQZVRGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.246,"smiles":"COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1","spectrum_id":"CCMSLIB00016227227","spectrum_index":14850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mardepodect","exact_mass":392.164,"inchikey":"AZEXWHKOMMASPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.172,"smiles":"Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1","spectrum_id":"CCMSLIB00016227228","spectrum_index":14851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pimodivir","exact_mass":399.151,"inchikey":"JGPXDNKSIXAZEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.159,"smiles":"O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F","spectrum_id":"CCMSLIB00016227229","spectrum_index":14852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"867334-05-2","exact_mass":475.178,"inchikey":"AQSSMEORRLJZLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.186,"smiles":"Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(O)c2)c1","spectrum_id":"CCMSLIB00016227230","spectrum_index":14853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-[2-(4-chlorophenyl)-5-(2-furyl)-4-oxazolyl]acetic acid","exact_mass":303.03,"inchikey":"KOJIULHCZVCANA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.038,"smiles":"O=C(O)Cc1c(-c2ccco2)oc(-c2ccc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016227231","spectrum_index":14854},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MET-enkephalin","exact_mass":573.225,"inchikey":"YFGBQHOOROIVKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":596.215,"smiles":"CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016227232","spectrum_index":14855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MET-enkephalin","exact_mass":573.225,"inchikey":"YFGBQHOOROIVKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.233,"smiles":"CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016227233","spectrum_index":14856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethacizine","exact_mass":413.178,"inchikey":"PQXGNJKJMFUPPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.186,"smiles":"CCOC(=O)Nc1cc2c(cc1)Sc1ccccc1N2C(=O)CCN(CC)CC","spectrum_id":"CCMSLIB00016227234","spectrum_index":14857},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.219,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227235","spectrum_index":14858},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.193,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227236","spectrum_index":14859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.237,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227237","spectrum_index":14860},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4365146","exact_mass":409.11,"inchikey":"LKZCTOQTOWSTJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.1,"smiles":"Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016227238","spectrum_index":14861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4365146","exact_mass":409.11,"inchikey":"LKZCTOQTOWSTJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.118,"smiles":"Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016227239","spectrum_index":14862},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1161925-41-2","exact_mass":502.255,"inchikey":"YNIGIJNKAURBRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.245,"smiles":"CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO","spectrum_id":"CCMSLIB00016227240","spectrum_index":14863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1161925-41-2","exact_mass":502.255,"inchikey":"YNIGIJNKAURBRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.263,"smiles":"CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO","spectrum_id":"CCMSLIB00016227241","spectrum_index":14864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telinavir","exact_mass":604.337,"inchikey":"ZILOOGIOHVCEKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.345,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016227242","spectrum_index":14865},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB2R-IN-1","exact_mass":608.104,"inchikey":"NHSFQIHOYMIPMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":631.094,"smiles":"CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016227243","spectrum_index":14866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB2R-IN-1","exact_mass":608.104,"inchikey":"NHSFQIHOYMIPMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.112,"smiles":"CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016227244","spectrum_index":14867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"331771-20-1","exact_mass":513.237,"inchikey":"OGNYUTNQZVRGMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.245,"smiles":"COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1","spectrum_id":"CCMSLIB00016227245","spectrum_index":14868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ethacizine","exact_mass":413.178,"inchikey":"PQXGNJKJMFUPPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.186,"smiles":"CCOC(=O)Nc1cc2c(cc1)Sc1ccccc1N2C(=O)CCN(CC)CC","spectrum_id":"CCMSLIB00016227246","spectrum_index":14869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pimodivir","exact_mass":399.151,"inchikey":"JGPXDNKSIXAZEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.159,"smiles":"O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F","spectrum_id":"CCMSLIB00016227247","spectrum_index":14870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"867334-05-2","exact_mass":475.178,"inchikey":"AQSSMEORRLJZLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.186,"smiles":"Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(O)c2)c1","spectrum_id":"CCMSLIB00016227248","spectrum_index":14871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-[2-(4-chlorophenyl)-5-(2-furyl)-4-oxazolyl]acetic acid","exact_mass":303.03,"inchikey":"KOJIULHCZVCANA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.037,"smiles":"O=C(O)Cc1c(-c2ccco2)oc(-c2ccc(Cl)cc2)n1","spectrum_id":"CCMSLIB00016227249","spectrum_index":14872},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MET-enkephalin","exact_mass":573.226,"inchikey":"YFGBQHOOROIVKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":596.216,"smiles":"CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016227250","spectrum_index":14873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MET-enkephalin","exact_mass":573.226,"inchikey":"YFGBQHOOROIVKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.234,"smiles":"CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016227251","spectrum_index":14874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mardepodect","exact_mass":392.164,"inchikey":"AZEXWHKOMMASPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.172,"smiles":"Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1","spectrum_id":"CCMSLIB00016227252","spectrum_index":14875},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.193,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227253","spectrum_index":14876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.237,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227254","spectrum_index":14877},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Litronesib","exact_mass":511.229,"inchikey":"YVAFBXLHPINSIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.219,"smiles":"CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016227255","spectrum_index":14878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL4365146","exact_mass":409.11,"inchikey":"LKZCTOQTOWSTJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.118,"smiles":"Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12","spectrum_id":"CCMSLIB00016227257","spectrum_index":14879},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1161925-41-2","exact_mass":502.255,"inchikey":"YNIGIJNKAURBRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.245,"smiles":"CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO","spectrum_id":"CCMSLIB00016227258","spectrum_index":14880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1161925-41-2","exact_mass":502.256,"inchikey":"YNIGIJNKAURBRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.263,"smiles":"CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO","spectrum_id":"CCMSLIB00016227259","spectrum_index":14881},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telinavir","exact_mass":604.337,"inchikey":"ZILOOGIOHVCEKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.334,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016227260","spectrum_index":14882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telinavir","exact_mass":604.337,"inchikey":"ZILOOGIOHVCEKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.345,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016227261","spectrum_index":14883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB2R-IN-1","exact_mass":608.104,"inchikey":"NHSFQIHOYMIPMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.112,"smiles":"CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016227262","spectrum_index":14884},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB2R-IN-1","exact_mass":608.104,"inchikey":"NHSFQIHOYMIPMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":631.094,"smiles":"CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1","spectrum_id":"CCMSLIB00016227263","spectrum_index":14885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Molidustat","exact_mass":314.124,"inchikey":"IJMBOKOTALXLKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.132,"smiles":"O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1","spectrum_id":"CCMSLIB00016227264","spectrum_index":14886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1738777","exact_mass":436.284,"inchikey":"KNKVRVLSJVIXQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.292,"smiles":"CCC(O)(CC)c1ncc(N2CCC(Cc3ccccc3N3CCN(C)CC3)C2=O)cc1","spectrum_id":"CCMSLIB00016227265","spectrum_index":14887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CORONARIDINE","exact_mass":338.2,"inchikey":"NVVDQMVGALBDGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.208,"smiles":"CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13","spectrum_id":"CCMSLIB00016227266","spectrum_index":14888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VAPIPROST","exact_mass":477.289,"inchikey":"GQGRDYWMOPRROR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.297,"smiles":"O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1","spectrum_id":"CCMSLIB00016227267","spectrum_index":14889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3824460","exact_mass":518.099,"inchikey":"HRICZKVMTVXKFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.107,"smiles":"CCCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc2c1=O","spectrum_id":"CCMSLIB00016227268","spectrum_index":14890},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iomeprol","exact_mass":776.853,"inchikey":"NJKDOADNQSYQEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":799.843,"smiles":"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016227269","spectrum_index":14891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.234,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.241,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016227270","spectrum_index":14892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"homoharringtonine","exact_mass":545.263,"inchikey":"HYFHYPWGAURHIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.271,"smiles":"COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016227271","spectrum_index":14893},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UR-12670","exact_mass":438.243,"inchikey":"HXCOKIFMWJDWPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.233,"smiles":"Cc1nc2c(ccnc2)n1CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016227272","spectrum_index":14894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UR-12670","exact_mass":438.243,"inchikey":"HXCOKIFMWJDWPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.251,"smiles":"Cc1nc2c(ccnc2)n1CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016227273","spectrum_index":14895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162743","exact_mass":415.202,"inchikey":"UVWJOYOCLSQOIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.209,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016227274","spectrum_index":14896},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etersalate","exact_mass":357.122,"inchikey":"PXBFSRVXEKCBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.112,"smiles":"CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227275","spectrum_index":14897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTA-188","exact_mass":368.222,"inchikey":"LNKHWGSSSPTTHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.229,"smiles":"CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227278","spectrum_index":14898},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163079","exact_mass":384.064,"inchikey":"KSULMHYHOXRVQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.053,"smiles":"COc1c(NC(=S)SCCC(=O)O)c2c(cc1)sc(C(C)(C)C)n2","spectrum_id":"CCMSLIB00016227279","spectrum_index":14899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163079","exact_mass":384.064,"inchikey":"KSULMHYHOXRVQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.071,"smiles":"COc1c(NC(=S)SCCC(=O)O)c2c(cc1)sc(C(C)(C)C)n2","spectrum_id":"CCMSLIB00016227280","spectrum_index":14900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinaprilat","exact_mass":410.191,"inchikey":"FLSLEGPOVLMJMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.199,"smiles":"CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2CC1C(=O)O","spectrum_id":"CCMSLIB00016227281","spectrum_index":14901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83863-44-9","exact_mass":346.135,"inchikey":"LGBHNNGNTSGBAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.143,"smiles":"COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1","spectrum_id":"CCMSLIB00016227282","spectrum_index":14902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162790","exact_mass":408.212,"inchikey":"IMYNIDAYRIAIED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.22,"smiles":"CN(c1ccc(C=CCC(NC(=O)C2CCCCC2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016227283","spectrum_index":14903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"homoharringtonine","exact_mass":545.262,"inchikey":"HYFHYPWGAURHIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.27,"smiles":"COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016227284","spectrum_index":14904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1738777","exact_mass":436.283,"inchikey":"KNKVRVLSJVIXQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.291,"smiles":"CCC(O)(CC)c1ncc(N2CCC(Cc3ccccc3N3CCN(C)CC3)C2=O)cc1","spectrum_id":"CCMSLIB00016227285","spectrum_index":14905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CORONARIDINE","exact_mass":338.2,"inchikey":"NVVDQMVGALBDGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.208,"smiles":"CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13","spectrum_id":"CCMSLIB00016227286","spectrum_index":14906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VAPIPROST","exact_mass":477.289,"inchikey":"GQGRDYWMOPRROR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.297,"smiles":"O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1","spectrum_id":"CCMSLIB00016227287","spectrum_index":14907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163079","exact_mass":384.064,"inchikey":"KSULMHYHOXRVQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.072,"smiles":"COc1c(NC(=S)SCCC(=O)O)c2c(cc1)sc(C(C)(C)C)n2","spectrum_id":"CCMSLIB00016227288","spectrum_index":14908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3824460","exact_mass":518.098,"inchikey":"HRICZKVMTVXKFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.106,"smiles":"CCCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc2c1=O","spectrum_id":"CCMSLIB00016227289","spectrum_index":14909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83863-44-9","exact_mass":346.135,"inchikey":"LGBHNNGNTSGBAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.143,"smiles":"COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1","spectrum_id":"CCMSLIB00016227290","spectrum_index":14910},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iomeprol","exact_mass":776.852,"inchikey":"NJKDOADNQSYQEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":799.842,"smiles":"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016227291","spectrum_index":14911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iomeprol","exact_mass":776.852,"inchikey":"NJKDOADNQSYQEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":777.86,"smiles":"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016227292","spectrum_index":14912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.233,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.241,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016227293","spectrum_index":14913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UR-12670","exact_mass":438.242,"inchikey":"HXCOKIFMWJDWPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.25,"smiles":"Cc1nc2c(ccnc2)n1CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016227294","spectrum_index":14914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162743","exact_mass":415.201,"inchikey":"UVWJOYOCLSQOIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.209,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016227295","spectrum_index":14915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etersalate","exact_mass":357.121,"inchikey":"PXBFSRVXEKCBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.129,"smiles":"CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227296","spectrum_index":14916},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etersalate","exact_mass":357.121,"inchikey":"PXBFSRVXEKCBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.111,"smiles":"CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227297","spectrum_index":14917},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTA-188","exact_mass":368.221,"inchikey":"LNKHWGSSSPTTHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.211,"smiles":"CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227299","spectrum_index":14918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTA-188","exact_mass":368.221,"inchikey":"LNKHWGSSSPTTHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.229,"smiles":"CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227300","spectrum_index":14919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162790","exact_mass":408.212,"inchikey":"IMYNIDAYRIAIED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.219,"smiles":"CN(c1ccc(C=CCC(NC(=O)C2CCCCC2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016227301","spectrum_index":14920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"homoharringtonine","exact_mass":545.262,"inchikey":"HYFHYPWGAURHIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.27,"smiles":"COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4","spectrum_id":"CCMSLIB00016227302","spectrum_index":14921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL1738777","exact_mass":436.284,"inchikey":"KNKVRVLSJVIXQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.292,"smiles":"CCC(O)(CC)c1ncc(N2CCC(Cc3ccccc3N3CCN(C)CC3)C2=O)cc1","spectrum_id":"CCMSLIB00016227303","spectrum_index":14922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CORONARIDINE","exact_mass":338.2,"inchikey":"NVVDQMVGALBDGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.208,"smiles":"CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13","spectrum_id":"CCMSLIB00016227304","spectrum_index":14923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UR-12670","exact_mass":438.243,"inchikey":"HXCOKIFMWJDWPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.25,"smiles":"Cc1nc2c(ccnc2)n1CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016227305","spectrum_index":14924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VAPIPROST","exact_mass":477.289,"inchikey":"GQGRDYWMOPRROR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.296,"smiles":"O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1","spectrum_id":"CCMSLIB00016227306","spectrum_index":14925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163079","exact_mass":384.064,"inchikey":"KSULMHYHOXRVQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.072,"smiles":"COc1c(NC(=S)SCCC(=O)O)c2c(cc1)sc(C(C)(C)C)n2","spectrum_id":"CCMSLIB00016227307","spectrum_index":14926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3824460","exact_mass":518.099,"inchikey":"HRICZKVMTVXKFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.107,"smiles":"CCCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc2c1=O","spectrum_id":"CCMSLIB00016227308","spectrum_index":14927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"83863-44-9","exact_mass":346.135,"inchikey":"LGBHNNGNTSGBAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.143,"smiles":"COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1","spectrum_id":"CCMSLIB00016227309","spectrum_index":14928},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iomeprol","exact_mass":776.855,"inchikey":"NJKDOADNQSYQEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":799.844,"smiles":"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016227310","spectrum_index":14929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"iomeprol","exact_mass":776.855,"inchikey":"NJKDOADNQSYQEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":777.862,"smiles":"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","spectrum_id":"CCMSLIB00016227311","spectrum_index":14930},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.234,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.224,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016227312","spectrum_index":14931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LX7101","exact_mass":451.233,"inchikey":"PWPNYABQEOGNNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.241,"smiles":"Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2","spectrum_id":"CCMSLIB00016227313","spectrum_index":14932},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162743","exact_mass":415.201,"inchikey":"UVWJOYOCLSQOIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.191,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016227314","spectrum_index":14933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162743","exact_mass":415.201,"inchikey":"UVWJOYOCLSQOIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.209,"smiles":"CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016227315","spectrum_index":14934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etersalate","exact_mass":357.121,"inchikey":"PXBFSRVXEKCBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.129,"smiles":"CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227316","spectrum_index":14935},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etersalate","exact_mass":357.121,"inchikey":"PXBFSRVXEKCBFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.111,"smiles":"CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227317","spectrum_index":14936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTA-188","exact_mass":368.222,"inchikey":"LNKHWGSSSPTTHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.23,"smiles":"CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227318","spectrum_index":14937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162790","exact_mass":408.211,"inchikey":"IMYNIDAYRIAIED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.219,"smiles":"CN(c1ccc(C=CCC(NC(=O)C2CCCCC2)C(=O)O)cc1)c1ncccn1","spectrum_id":"CCMSLIB00016227320","spectrum_index":14938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JPH203","exact_mass":471.075,"inchikey":"XNRZJPQTMQZBCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.083,"smiles":"Nc1cc(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1","spectrum_id":"CCMSLIB00016227321","spectrum_index":14939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"157126-18-6","exact_mass":386.059,"inchikey":"RCGCZPXSRLLKCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.067,"smiles":"O=P(O)(O)C(CCCc1cc(Oc2ccccc2)ccc1)S(=O)(=O)O","spectrum_id":"CCMSLIB00016227322","spectrum_index":14940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":431.041,"inchikey":"JRGCRGOFQOCUTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.049,"smiles":"CSc1nc(Oc2cccc(OS(=O)(=O)F)c2)cc(-n2ccc3ccccc32)n1","spectrum_id":"CCMSLIB00016227323","spectrum_index":14941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160911","exact_mass":397.129,"inchikey":"KIUBHBBIKJOLIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.137,"smiles":"O=P(O)(O)COc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016227324","spectrum_index":14942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.245,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.252,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016227326","spectrum_index":14943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160892","exact_mass":418.237,"inchikey":"YLBMXAVGXLBUCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.245,"smiles":"CCN(CC)CCCN1C(=O)c2c3nc(-c4ccccc4)[nH]c3ccc2C(C)(C)C1=O","spectrum_id":"CCMSLIB00016227327","spectrum_index":14944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiamulin","exact_mass":493.323,"inchikey":"UURAUHCOJAIIRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.331,"smiles":"C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016227328","spectrum_index":14945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofosbuvir impurity K","exact_mass":545.133,"inchikey":"SFPFZQKYPOWCSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.141,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227329","spectrum_index":14946},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.218,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.208,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016227330","spectrum_index":14947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.218,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.226,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016227331","spectrum_index":14948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Afacifenacin","exact_mass":481.198,"inchikey":"IJUMFEAYOMCXAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.206,"smiles":"O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016227332","spectrum_index":14949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.226,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.234,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227333","spectrum_index":14950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":345.012,"inchikey":"UCCHGNJPTVQSFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.02,"smiles":"O=C(O)c1ccc(F)c(COc2ccc(OS(=O)(=O)F)cc2)n1","spectrum_id":"CCMSLIB00016227334","spectrum_index":14951},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.251,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.241,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016227335","spectrum_index":14952},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.251,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.248,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016227336","spectrum_index":14953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tacalcitol","exact_mass":416.327,"inchikey":"BJYLYJCXYAMOFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.335,"smiles":"C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O","spectrum_id":"CCMSLIB00016227337","spectrum_index":14954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JPH203","exact_mass":471.075,"inchikey":"XNRZJPQTMQZBCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.083,"smiles":"Nc1cc(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1","spectrum_id":"CCMSLIB00016227338","spectrum_index":14955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":431.041,"inchikey":"JRGCRGOFQOCUTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.049,"smiles":"CSc1nc(Oc2cccc(OS(=O)(=O)F)c2)cc(-n2ccc3ccccc32)n1","spectrum_id":"CCMSLIB00016227339","spectrum_index":14956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160911","exact_mass":397.129,"inchikey":"KIUBHBBIKJOLIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.137,"smiles":"O=P(O)(O)COc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016227340","spectrum_index":14957},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160911","exact_mass":397.129,"inchikey":"KIUBHBBIKJOLIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.119,"smiles":"O=P(O)(O)COc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016227341","spectrum_index":14958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.244,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.252,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016227342","spectrum_index":14959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160892","exact_mass":418.237,"inchikey":"YLBMXAVGXLBUCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.245,"smiles":"CCN(CC)CCCN1C(=O)c2c3nc(-c4ccccc4)[nH]c3ccc2C(C)(C)C1=O","spectrum_id":"CCMSLIB00016227343","spectrum_index":14960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nortetrazepam","exact_mass":274.087,"inchikey":"FDRMSENAXZDFTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.095,"smiles":"O=C1CN=C(C2=CCCCC2)c2c(ccc(Cl)c2)N1","spectrum_id":"CCMSLIB00016227344","spectrum_index":14961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiamulin","exact_mass":493.323,"inchikey":"UURAUHCOJAIIRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.331,"smiles":"C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016227345","spectrum_index":14962},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofosbuvir impurity K","exact_mass":545.133,"inchikey":"SFPFZQKYPOWCSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.122,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227346","spectrum_index":14963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofosbuvir impurity K","exact_mass":545.133,"inchikey":"SFPFZQKYPOWCSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.14,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227347","spectrum_index":14964},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.181,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016227348","spectrum_index":14965},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.207,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016227349","spectrum_index":14966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.225,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016227350","spectrum_index":14967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Afacifenacin","exact_mass":481.198,"inchikey":"IJUMFEAYOMCXAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.206,"smiles":"O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016227351","spectrum_index":14968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.225,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.233,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227352","spectrum_index":14969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"JPH203","exact_mass":471.075,"inchikey":"XNRZJPQTMQZBCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.083,"smiles":"Nc1cc(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1","spectrum_id":"CCMSLIB00016227353","spectrum_index":14970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":431.042,"inchikey":"JRGCRGOFQOCUTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.049,"smiles":"CSc1nc(Oc2cccc(OS(=O)(=O)F)c2)cc(-n2ccc3ccccc32)n1","spectrum_id":"CCMSLIB00016227354","spectrum_index":14971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160911","exact_mass":397.128,"inchikey":"KIUBHBBIKJOLIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.136,"smiles":"O=P(O)(O)COc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016227355","spectrum_index":14972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.244,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.252,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016227357","spectrum_index":14973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nortetrazepam","exact_mass":274.087,"inchikey":"FDRMSENAXZDFTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.095,"smiles":"O=C1CN=C(C2=CCCCC2)c2c(ccc(Cl)c2)N1","spectrum_id":"CCMSLIB00016227358","spectrum_index":14974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tiamulin","exact_mass":493.323,"inchikey":"UURAUHCOJAIIRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.331,"smiles":"C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016227359","spectrum_index":14975},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofosbuvir impurity K","exact_mass":545.133,"inchikey":"SFPFZQKYPOWCSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.123,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227360","spectrum_index":14976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sofosbuvir impurity K","exact_mass":545.133,"inchikey":"SFPFZQKYPOWCSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.141,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227361","spectrum_index":14977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.225,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016227363","spectrum_index":14978},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Freselestat","exact_mass":452.217,"inchikey":"YSIHYROEMJSOAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.207,"smiles":"CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1","spectrum_id":"CCMSLIB00016227364","spectrum_index":14979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Afacifenacin","exact_mass":481.199,"inchikey":"IJUMFEAYOMCXAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.206,"smiles":"O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1","spectrum_id":"CCMSLIB00016227365","spectrum_index":14980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.225,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.233,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227366","spectrum_index":14981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLONITAZENE","exact_mass":386.152,"inchikey":"GPZLDQAEBHTMPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.159,"smiles":"CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016227367","spectrum_index":14982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fomocaine","exact_mass":311.189,"inchikey":"CVHGCWVMTZWGAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1","spectrum_id":"CCMSLIB00016227368","spectrum_index":14983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SULOTROBAN","exact_mass":335.082,"inchikey":"XTNWJMVJVSGKLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.09,"smiles":"O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227369","spectrum_index":14984},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SULOTROBAN","exact_mass":335.083,"inchikey":"XTNWJMVJVSGKLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.073,"smiles":"O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227370","spectrum_index":14985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipoxolan","exact_mass":351.184,"inchikey":"DXSUDONPFZKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.192,"smiles":"O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227371","spectrum_index":14986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile","exact_mass":324.111,"inchikey":"PICCEPOEDPVTBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.118,"smiles":"N#Cc1cccc(COc2ccc(N3CC(CO)OC3=O)cc2)c1","spectrum_id":"CCMSLIB00016227372","spectrum_index":14987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10440535","exact_mass":476.192,"inchikey":"LMMFNPFUDYQJEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.2,"smiles":"COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227374","spectrum_index":14988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bc-3205","exact_mass":576.359,"inchikey":"AFYOQRIZFPJUAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.367,"smiles":"C=CC1(C)CC(OC(=O)CSC2CCCN(C(=O)C(N)C(C)C)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016227375","spectrum_index":14989},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bc-3205","exact_mass":576.359,"inchikey":"AFYOQRIZFPJUAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.349,"smiles":"C=CC1(C)CC(OC(=O)CSC2CCCN(C(=O)C(N)C(C)C)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016227376","spectrum_index":14990},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-352","exact_mass":389.174,"inchikey":"UWTYIJJJSYDUQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.164,"smiles":"O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016227377","spectrum_index":14991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-352","exact_mass":389.174,"inchikey":"UWTYIJJJSYDUQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.182,"smiles":"O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016227378","spectrum_index":14992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL169458","exact_mass":294.137,"inchikey":"HJBJGSGWHRZAFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.145,"smiles":"CCc1c(-n2c(=O)[nH]c3ccccc3c2=O)c(CC)ccc1","spectrum_id":"CCMSLIB00016227379","spectrum_index":14993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":345.012,"inchikey":"UCCHGNJPTVQSFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.02,"smiles":"O=C(O)c1ccc(F)c(COc2ccc(OS(=O)(=O)F)cc2)n1","spectrum_id":"CCMSLIB00016227380","spectrum_index":14994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"reparixin","exact_mass":283.124,"inchikey":"KQDRVXQXKZXMHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.132,"smiles":"CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016227381","spectrum_index":14995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-070 free base","exact_mass":385.241,"inchikey":"SETMAZMOXYOEJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.249,"smiles":"CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1","spectrum_id":"CCMSLIB00016227382","spectrum_index":14996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.172,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.179,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016227383","spectrum_index":14997},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.172,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.161,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016227384","spectrum_index":14998},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone benetonide","exact_mass":623.289,"inchikey":"GUYPYYARYIIWJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":646.279,"smiles":"CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016227385","spectrum_index":14999},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone benetonide","exact_mass":623.289,"inchikey":"GUYPYYARYIIWJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.286,"smiles":"CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016227386","spectrum_index":15000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone benetonide","exact_mass":623.289,"inchikey":"GUYPYYARYIIWJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.297,"smiles":"CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016227387","spectrum_index":15001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipoxolan","exact_mass":351.184,"inchikey":"DXSUDONPFZKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.192,"smiles":"O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227388","spectrum_index":15002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLONITAZENE","exact_mass":386.151,"inchikey":"GPZLDQAEBHTMPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.159,"smiles":"CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016227389","spectrum_index":15003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fomocaine","exact_mass":311.189,"inchikey":"CVHGCWVMTZWGAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1","spectrum_id":"CCMSLIB00016227390","spectrum_index":15004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SULOTROBAN","exact_mass":335.083,"inchikey":"XTNWJMVJVSGKLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.091,"smiles":"O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227391","spectrum_index":15005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile","exact_mass":324.111,"inchikey":"PICCEPOEDPVTBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.119,"smiles":"N#Cc1cccc(COc2ccc(N3CC(CO)OC3=O)cc2)c1","spectrum_id":"CCMSLIB00016227392","spectrum_index":15006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10440535","exact_mass":476.192,"inchikey":"LMMFNPFUDYQJEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.2,"smiles":"COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227393","spectrum_index":15007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-352","exact_mass":389.174,"inchikey":"UWTYIJJJSYDUQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.182,"smiles":"O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016227394","spectrum_index":15008},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-352","exact_mass":389.174,"inchikey":"UWTYIJJJSYDUQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.164,"smiles":"O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016227395","spectrum_index":15009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bc-3205","exact_mass":576.36,"inchikey":"AFYOQRIZFPJUAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.368,"smiles":"C=CC1(C)CC(OC(=O)CSC2CCCN(C(=O)C(N)C(C)C)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016227396","spectrum_index":15010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL169458","exact_mass":294.137,"inchikey":"HJBJGSGWHRZAFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.145,"smiles":"CCc1c(-n2c(=O)[nH]c3ccccc3c2=O)c(CC)ccc1","spectrum_id":"CCMSLIB00016227398","spectrum_index":15011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"reparixin","exact_mass":283.124,"inchikey":"KQDRVXQXKZXMHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.132,"smiles":"CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016227399","spectrum_index":15012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-070 free base","exact_mass":385.241,"inchikey":"SETMAZMOXYOEJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.249,"smiles":"CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1","spectrum_id":"CCMSLIB00016227400","spectrum_index":15013},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.172,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.162,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016227401","spectrum_index":15014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.172,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.18,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016227402","spectrum_index":15015},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone benetonide","exact_mass":623.289,"inchikey":"GUYPYYARYIIWJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":646.278,"smiles":"CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016227403","spectrum_index":15016},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone benetonide","exact_mass":623.289,"inchikey":"GUYPYYARYIIWJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.286,"smiles":"CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016227404","spectrum_index":15017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone benetonide","exact_mass":623.289,"inchikey":"GUYPYYARYIIWJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.296,"smiles":"CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016227405","spectrum_index":15018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipoxolan","exact_mass":351.184,"inchikey":"DXSUDONPFZKWOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.192,"smiles":"O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227406","spectrum_index":15019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bc-3205","exact_mass":576.36,"inchikey":"AFYOQRIZFPJUAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.368,"smiles":"C=CC1(C)CC(OC(=O)CSC2CCCN(C(=O)C(N)C(C)C)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O","spectrum_id":"CCMSLIB00016227407","spectrum_index":15020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CLONITAZENE","exact_mass":386.151,"inchikey":"GPZLDQAEBHTMPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.159,"smiles":"CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2c1ccc([N+](=O)[O-])c2","spectrum_id":"CCMSLIB00016227408","spectrum_index":15021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fomocaine","exact_mass":311.189,"inchikey":"CVHGCWVMTZWGAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.197,"smiles":"c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1","spectrum_id":"CCMSLIB00016227409","spectrum_index":15022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SULOTROBAN","exact_mass":335.082,"inchikey":"XTNWJMVJVSGKLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.09,"smiles":"O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227410","spectrum_index":15023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile","exact_mass":324.111,"inchikey":"PICCEPOEDPVTBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.119,"smiles":"N#Cc1cccc(COc2ccc(N3CC(CO)OC3=O)cc2)c1","spectrum_id":"CCMSLIB00016227411","spectrum_index":15024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL10440535","exact_mass":476.193,"inchikey":"LMMFNPFUDYQJEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.201,"smiles":"COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227412","spectrum_index":15025},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-352","exact_mass":389.173,"inchikey":"UWTYIJJJSYDUQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.163,"smiles":"O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016227413","spectrum_index":15026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FK-352","exact_mass":389.174,"inchikey":"UWTYIJJJSYDUQM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.182,"smiles":"O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1","spectrum_id":"CCMSLIB00016227414","spectrum_index":15027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL169458","exact_mass":294.137,"inchikey":"HJBJGSGWHRZAFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.145,"smiles":"CCc1c(-n2c(=O)[nH]c3ccccc3c2=O)c(CC)ccc1","spectrum_id":"CCMSLIB00016227415","spectrum_index":15028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"reparixin","exact_mass":283.124,"inchikey":"KQDRVXQXKZXMHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.132,"smiles":"CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1","spectrum_id":"CCMSLIB00016227416","spectrum_index":15029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-070 free base","exact_mass":385.241,"inchikey":"SETMAZMOXYOEJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.249,"smiles":"CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1","spectrum_id":"CCMSLIB00016227417","spectrum_index":15030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.171,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.179,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016227418","spectrum_index":15031},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Evatanepag","exact_mass":468.171,"inchikey":"WOHRHWDYFNWPNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.161,"smiles":"CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1","spectrum_id":"CCMSLIB00016227419","spectrum_index":15032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone benetonide","exact_mass":623.289,"inchikey":"GUYPYYARYIIWJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.297,"smiles":"CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016227420","spectrum_index":15033},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triamcinolone benetonide","exact_mass":623.289,"inchikey":"GUYPYYARYIIWJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.286,"smiles":"CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C","spectrum_id":"CCMSLIB00016227421","spectrum_index":15034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GALDANSETRON","exact_mass":293.153,"inchikey":"ZRIRTEMBXFFOGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1","spectrum_id":"CCMSLIB00016227422","spectrum_index":15035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aripiprazole","exact_mass":447.148,"inchikey":"CEUORZQYGODEFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.156,"smiles":"O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1","spectrum_id":"CCMSLIB00016227423","spectrum_index":15036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EIDD 2801","exact_mass":329.122,"inchikey":"HTNPEHXGEKVIHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.13,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016227424","spectrum_index":15037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SQ109","exact_mass":330.304,"inchikey":"JFIBVDBTCDTBRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.312,"smiles":"CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3","spectrum_id":"CCMSLIB00016227425","spectrum_index":15038},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tabimorelin","exact_mass":528.31,"inchikey":"WURGZWOTGMLDJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.3,"smiles":"CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N","spectrum_id":"CCMSLIB00016227426","spectrum_index":15039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tabimorelin","exact_mass":528.31,"inchikey":"WURGZWOTGMLDJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.318,"smiles":"CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N","spectrum_id":"CCMSLIB00016227427","spectrum_index":15040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glyfoline","exact_mass":361.117,"inchikey":"IHSANOPPEBGTGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.125,"smiles":"COc1c(O)c2c(c(OC)c1OC)n(C)c1c(ccc(O)c1OC)c2=O","spectrum_id":"CCMSLIB00016227428","spectrum_index":15041},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEO-29102","exact_mass":440.091,"inchikey":"HOKIHKLKOZWCRY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.08,"smiles":"CCCNC(=O)COc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC","spectrum_id":"CCMSLIB00016227429","spectrum_index":15042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9421450","exact_mass":387.278,"inchikey":"UCYNZECROVUBHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.286,"smiles":"CCCCCCCCC#CCC#CCC#CCCCC(=O)NCCOCCO","spectrum_id":"CCMSLIB00016227430","spectrum_index":15043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13316041","exact_mass":441.194,"inchikey":"WLPQARRSLMNKTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.202,"smiles":"CCOC(=O)C1=C(c2ccccc2)c2c(cc(OCCCc3ccccc3)cc2)C1=[N+](C)[O-]","spectrum_id":"CCMSLIB00016227431","spectrum_index":15044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EIDD 2801","exact_mass":329.122,"inchikey":"HTNPEHXGEKVIHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.13,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016227432","spectrum_index":15045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aripiprazole","exact_mass":447.148,"inchikey":"CEUORZQYGODEFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.156,"smiles":"O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1","spectrum_id":"CCMSLIB00016227433","spectrum_index":15046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GALDANSETRON","exact_mass":293.153,"inchikey":"ZRIRTEMBXFFOGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.161,"smiles":"Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1","spectrum_id":"CCMSLIB00016227434","spectrum_index":15047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SQ109","exact_mass":330.304,"inchikey":"JFIBVDBTCDTBRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.312,"smiles":"CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3","spectrum_id":"CCMSLIB00016227435","spectrum_index":15048},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tabimorelin","exact_mass":528.31,"inchikey":"WURGZWOTGMLDJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.3,"smiles":"CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N","spectrum_id":"CCMSLIB00016227436","spectrum_index":15049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tabimorelin","exact_mass":528.31,"inchikey":"WURGZWOTGMLDJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.318,"smiles":"CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N","spectrum_id":"CCMSLIB00016227437","spectrum_index":15050},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VERAPAMIL","exact_mass":454.283,"inchikey":"SGTNSNPWRIOYBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.272,"smiles":"COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016227438","spectrum_index":15051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"VERAPAMIL","exact_mass":454.284,"inchikey":"SGTNSNPWRIOYBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.291,"smiles":"COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016227439","spectrum_index":15052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glyfoline","exact_mass":361.116,"inchikey":"IHSANOPPEBGTGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.124,"smiles":"COc1c(O)c2c(c(OC)c1OC)n(C)c1c(ccc(O)c1OC)c2=O","spectrum_id":"CCMSLIB00016227440","spectrum_index":15053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13316041","exact_mass":441.194,"inchikey":"WLPQARRSLMNKTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.202,"smiles":"CCOC(=O)C1=C(c2ccccc2)c2c(cc(OCCCc3ccccc3)cc2)C1=[N+](C)[O-]","spectrum_id":"CCMSLIB00016227441","spectrum_index":15054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aripiprazole","exact_mass":447.148,"inchikey":"CEUORZQYGODEFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.156,"smiles":"O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1","spectrum_id":"CCMSLIB00016227442","spectrum_index":15055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SQ109","exact_mass":330.303,"inchikey":"JFIBVDBTCDTBRH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.311,"smiles":"CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3","spectrum_id":"CCMSLIB00016227443","spectrum_index":15056},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tabimorelin","exact_mass":528.309,"inchikey":"WURGZWOTGMLDJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.299,"smiles":"CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N","spectrum_id":"CCMSLIB00016227444","spectrum_index":15057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tabimorelin","exact_mass":528.309,"inchikey":"WURGZWOTGMLDJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.317,"smiles":"CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N","spectrum_id":"CCMSLIB00016227445","spectrum_index":15058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glyfoline","exact_mass":361.117,"inchikey":"IHSANOPPEBGTGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.125,"smiles":"COc1c(O)c2c(c(OC)c1OC)n(C)c1c(ccc(O)c1OC)c2=O","spectrum_id":"CCMSLIB00016227446","spectrum_index":15059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13316041","exact_mass":441.194,"inchikey":"WLPQARRSLMNKTQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.202,"smiles":"CCOC(=O)C1=C(c2ccccc2)c2c(cc(OCCCc3ccccc3)cc2)C1=[N+](C)[O-]","spectrum_id":"CCMSLIB00016227448","spectrum_index":15060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propizepine","exact_mass":296.164,"inchikey":"YFLBETLXDPBWTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.171,"smiles":"CC(CN1C(=O)c2c(nccc2)Nc2ccccc21)N(C)C","spectrum_id":"CCMSLIB00016227449","spectrum_index":15061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NS-220","exact_mass":373.189,"inchikey":"IMYPSTHZBIWMNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.197,"smiles":"Cc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1","spectrum_id":"CCMSLIB00016227450","spectrum_index":15062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"deferoxamine","exact_mass":560.354,"inchikey":"UBQYURCVBFRUQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.361,"smiles":"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN","spectrum_id":"CCMSLIB00016227451","spectrum_index":15063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lometrexol","exact_mass":443.181,"inchikey":"ZUQBAQVRAURMCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.189,"smiles":"Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1","spectrum_id":"CCMSLIB00016227452","spectrum_index":15064},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lometrexol","exact_mass":443.181,"inchikey":"ZUQBAQVRAURMCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.171,"smiles":"Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1","spectrum_id":"CCMSLIB00016227453","spectrum_index":15065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL20041902","exact_mass":433.198,"inchikey":"YNDVTDKMXMMQIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.206,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C","spectrum_id":"CCMSLIB00016227454","spectrum_index":15066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Deoxy Saxagliptin","exact_mass":299.2,"inchikey":"CNEBXOWFQASQAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.208,"smiles":"N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016227455","spectrum_index":15067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Filanesib","exact_mass":420.143,"inchikey":"LLXISKGBWFTGEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.15,"smiles":"CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1","spectrum_id":"CCMSLIB00016227456","spectrum_index":15068},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Filanesib","exact_mass":420.143,"inchikey":"LLXISKGBWFTGEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.132,"smiles":"CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1","spectrum_id":"CCMSLIB00016227457","spectrum_index":15069},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fumitremorgin C","exact_mass":379.189,"inchikey":"DBEYVIGIPJSTOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.179,"smiles":"COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1","spectrum_id":"CCMSLIB00016227458","spectrum_index":15070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fumitremorgin C","exact_mass":379.19,"inchikey":"DBEYVIGIPJSTOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.198,"smiles":"COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1","spectrum_id":"CCMSLIB00016227459","spectrum_index":15071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-7158","exact_mass":419.01,"inchikey":"NAFSYPCVPLWHFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.018,"smiles":"CC(O)(C(=O)Nc1c2C(=O)c3c(ccs3)CS(=O)(=O)c2ccc1)C(F)(F)F","spectrum_id":"CCMSLIB00016227460","spectrum_index":15072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glysobuzole","exact_mass":327.072,"inchikey":"LZCBNYVJTNCPDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.079,"smiles":"COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1","spectrum_id":"CCMSLIB00016227461","spectrum_index":15073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":444.091,"inchikey":"WJIYSZOHRQFNRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.099,"smiles":"Cc1cc2c(cc1)n(-c1ccc(Cl)cc1)c1cc(=N)c(Nc3ccc(Cl)cc3)cc-1n2","spectrum_id":"CCMSLIB00016227462","spectrum_index":15074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Roxadustat","exact_mass":352.106,"inchikey":"YOZBGTLTNGAVFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.114,"smiles":"Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1","spectrum_id":"CCMSLIB00016227463","spectrum_index":15075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162706","exact_mass":467.187,"inchikey":"NSXDCWZYPQQUPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.195,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(C)c1","spectrum_id":"CCMSLIB00016227464","spectrum_index":15076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ufenamate","exact_mass":337.129,"inchikey":"JDLSRXWHEBFHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.137,"smiles":"CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016227465","spectrum_index":15077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"deferoxamine","exact_mass":560.352,"inchikey":"UBQYURCVBFRUQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.36,"smiles":"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN","spectrum_id":"CCMSLIB00016227466","spectrum_index":15078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propizepine","exact_mass":296.164,"inchikey":"YFLBETLXDPBWTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.172,"smiles":"CC(CN1C(=O)c2c(nccc2)Nc2ccccc21)N(C)C","spectrum_id":"CCMSLIB00016227467","spectrum_index":15079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL20041902","exact_mass":433.197,"inchikey":"YNDVTDKMXMMQIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.205,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C","spectrum_id":"CCMSLIB00016227468","spectrum_index":15080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lometrexol","exact_mass":443.181,"inchikey":"ZUQBAQVRAURMCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.189,"smiles":"Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1","spectrum_id":"CCMSLIB00016227469","spectrum_index":15081},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Filanesib","exact_mass":420.143,"inchikey":"LLXISKGBWFTGEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.133,"smiles":"CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1","spectrum_id":"CCMSLIB00016227472","spectrum_index":15082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Filanesib","exact_mass":420.143,"inchikey":"LLXISKGBWFTGEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.151,"smiles":"CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1","spectrum_id":"CCMSLIB00016227473","spectrum_index":15083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fumitremorgin C","exact_mass":379.19,"inchikey":"DBEYVIGIPJSTOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.197,"smiles":"COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1","spectrum_id":"CCMSLIB00016227475","spectrum_index":15084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glysobuzole","exact_mass":327.071,"inchikey":"LZCBNYVJTNCPDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.079,"smiles":"COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1","spectrum_id":"CCMSLIB00016227476","spectrum_index":15085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":444.091,"inchikey":"WJIYSZOHRQFNRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.099,"smiles":"Cc1cc2c(cc1)n(-c1ccc(Cl)cc1)c1cc(=N)c(Nc3ccc(Cl)cc3)cc-1n2","spectrum_id":"CCMSLIB00016227477","spectrum_index":15086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NS-220","exact_mass":373.189,"inchikey":"IMYPSTHZBIWMNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.197,"smiles":"Cc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1","spectrum_id":"CCMSLIB00016227478","spectrum_index":15087},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ipriflavone","exact_mass":280.11,"inchikey":"SFBODOKJTYAUCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.1,"smiles":"CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2","spectrum_id":"CCMSLIB00016227479","spectrum_index":15088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ipriflavone","exact_mass":280.11,"inchikey":"SFBODOKJTYAUCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.118,"smiles":"CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2","spectrum_id":"CCMSLIB00016227480","spectrum_index":15089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162706","exact_mass":467.188,"inchikey":"NSXDCWZYPQQUPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.196,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(C)c1","spectrum_id":"CCMSLIB00016227481","spectrum_index":15090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Propizepine","exact_mass":296.164,"inchikey":"YFLBETLXDPBWTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.172,"smiles":"CC(CN1C(=O)c2c(nccc2)Nc2ccccc21)N(C)C","spectrum_id":"CCMSLIB00016227482","spectrum_index":15091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL20041902","exact_mass":433.198,"inchikey":"YNDVTDKMXMMQIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.206,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C","spectrum_id":"CCMSLIB00016227483","spectrum_index":15092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-7158","exact_mass":419.011,"inchikey":"NAFSYPCVPLWHFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.019,"smiles":"CC(O)(C(=O)Nc1c2C(=O)c3c(ccs3)CS(=O)(=O)c2ccc1)C(F)(F)F","spectrum_id":"CCMSLIB00016227484","spectrum_index":15093},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lometrexol","exact_mass":443.18,"inchikey":"ZUQBAQVRAURMCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.17,"smiles":"Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1","spectrum_id":"CCMSLIB00016227485","spectrum_index":15094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lometrexol","exact_mass":443.18,"inchikey":"ZUQBAQVRAURMCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.188,"smiles":"Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1","spectrum_id":"CCMSLIB00016227486","spectrum_index":15095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Filanesib","exact_mass":420.143,"inchikey":"LLXISKGBWFTGEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.151,"smiles":"CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1","spectrum_id":"CCMSLIB00016227487","spectrum_index":15096},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Filanesib","exact_mass":420.143,"inchikey":"LLXISKGBWFTGEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.133,"smiles":"CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1","spectrum_id":"CCMSLIB00016227488","spectrum_index":15097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fumitremorgin C","exact_mass":379.189,"inchikey":"DBEYVIGIPJSTOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.197,"smiles":"COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1","spectrum_id":"CCMSLIB00016227490","spectrum_index":15098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glysobuzole","exact_mass":327.071,"inchikey":"LZCBNYVJTNCPDR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.079,"smiles":"COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1","spectrum_id":"CCMSLIB00016227491","spectrum_index":15099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NS-220","exact_mass":373.19,"inchikey":"IMYPSTHZBIWMNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.197,"smiles":"Cc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1","spectrum_id":"CCMSLIB00016227492","spectrum_index":15100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ipriflavone","exact_mass":280.11,"inchikey":"SFBODOKJTYAUCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.118,"smiles":"CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2","spectrum_id":"CCMSLIB00016227493","spectrum_index":15101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162706","exact_mass":467.188,"inchikey":"NSXDCWZYPQQUPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.196,"smiles":"CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(C)c1","spectrum_id":"CCMSLIB00016227494","spectrum_index":15102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyronaridine","exact_mass":517.225,"inchikey":"DJUFPMUQJKWIJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.232,"smiles":"COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1","spectrum_id":"CCMSLIB00016227495","spectrum_index":15103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR 167653 free base","exact_mass":427.145,"inchikey":"LDBDQDCZGRCZED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.152,"smiles":"O=C(C(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2N1)c1ccccc1","spectrum_id":"CCMSLIB00016227496","spectrum_index":15104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121659-03-8","exact_mass":421.17,"inchikey":"VGYFMXBACGZSIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.177,"smiles":"O=C(O)CC(O)CC(O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1","spectrum_id":"CCMSLIB00016227497","spectrum_index":15105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3350937","exact_mass":317.191,"inchikey":"HVFWWHXMGYZKKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.198,"smiles":"N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(F)(C3)C1)C2","spectrum_id":"CCMSLIB00016227498","spectrum_index":15106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9192675","exact_mass":338.203,"inchikey":"QXXAPNNKWNEQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.211,"smiles":"CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2","spectrum_id":"CCMSLIB00016227499","spectrum_index":15107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(1r)-4-(3-Phenoxyphenyl)-1-Phosphonobutane-1-Sulfonic Acid","exact_mass":386.059,"inchikey":"RCGCZPXSRLLKCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.067,"smiles":"O=P(O)(O)C(CCCc1cc(Oc2ccccc2)ccc1)S(=O)(=O)O","spectrum_id":"CCMSLIB00016227500","spectrum_index":15108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-934","exact_mass":301.107,"inchikey":"GOTJEXSHEQBBSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.115,"smiles":"CC1(C)CN(c2cccc[n+]2[O-])c2c(ccc([N+](=O)[O-])c2)O1","spectrum_id":"CCMSLIB00016227502","spectrum_index":15109},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12017979","exact_mass":487.3,"inchikey":"KEXJLZMJVOTFOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.29,"smiles":"CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)N(Cc3cc(F)ccc3)CC2C)cc1","spectrum_id":"CCMSLIB00016227503","spectrum_index":15110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12017979","exact_mass":487.3,"inchikey":"KEXJLZMJVOTFOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.308,"smiles":"CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)N(Cc3cc(F)ccc3)CC2C)cc1","spectrum_id":"CCMSLIB00016227504","spectrum_index":15111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.222,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.23,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227505","spectrum_index":15112},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.222,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.212,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227506","spectrum_index":15113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teglicar","exact_mass":399.347,"inchikey":"BMZYTDRMCBZVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.355,"smiles":"CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C","spectrum_id":"CCMSLIB00016227507","spectrum_index":15114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Buclizine","exact_mass":432.233,"inchikey":"MOYGZHXDRJNJEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.241,"smiles":"CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227508","spectrum_index":15115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emricasan","exact_mass":569.178,"inchikey":"SCVHJVCATBPIHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.186,"smiles":"CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F","spectrum_id":"CCMSLIB00016227509","spectrum_index":15116},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emricasan","exact_mass":569.178,"inchikey":"SCVHJVCATBPIHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":592.168,"smiles":"CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F","spectrum_id":"CCMSLIB00016227510","spectrum_index":15117},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pca 4248","exact_mass":361.135,"inchikey":"DHCNAWNKZMNTIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.124,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C","spectrum_id":"CCMSLIB00016227511","spectrum_index":15118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pca 4248","exact_mass":361.135,"inchikey":"DHCNAWNKZMNTIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.142,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C","spectrum_id":"CCMSLIB00016227512","spectrum_index":15119},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pca 4248","exact_mass":361.135,"inchikey":"DHCNAWNKZMNTIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.098,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C","spectrum_id":"CCMSLIB00016227513","spectrum_index":15120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyronaridine","exact_mass":517.224,"inchikey":"DJUFPMUQJKWIJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.232,"smiles":"COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1","spectrum_id":"CCMSLIB00016227514","spectrum_index":15121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FR 167653 free base","exact_mass":427.144,"inchikey":"LDBDQDCZGRCZED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.152,"smiles":"O=C(C(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2N1)c1ccccc1","spectrum_id":"CCMSLIB00016227515","spectrum_index":15122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Buclizine","exact_mass":432.234,"inchikey":"MOYGZHXDRJNJEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.241,"smiles":"CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227516","spectrum_index":15123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9192675","exact_mass":338.203,"inchikey":"QXXAPNNKWNEQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.211,"smiles":"CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2","spectrum_id":"CCMSLIB00016227517","spectrum_index":15124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-934","exact_mass":301.107,"inchikey":"GOTJEXSHEQBBSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.115,"smiles":"CC1(C)CN(c2cccc[n+]2[O-])c2c(ccc([N+](=O)[O-])c2)O1","spectrum_id":"CCMSLIB00016227518","spectrum_index":15125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12017979","exact_mass":487.3,"inchikey":"KEXJLZMJVOTFOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.308,"smiles":"CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)N(Cc3cc(F)ccc3)CC2C)cc1","spectrum_id":"CCMSLIB00016227519","spectrum_index":15126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.222,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.23,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227520","spectrum_index":15127},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.222,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.212,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227521","spectrum_index":15128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teglicar","exact_mass":399.346,"inchikey":"BMZYTDRMCBZVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.354,"smiles":"CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C","spectrum_id":"CCMSLIB00016227522","spectrum_index":15129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emricasan","exact_mass":569.179,"inchikey":"SCVHJVCATBPIHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.187,"smiles":"CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F","spectrum_id":"CCMSLIB00016227524","spectrum_index":15130},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pca 4248","exact_mass":361.135,"inchikey":"DHCNAWNKZMNTIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.125,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C","spectrum_id":"CCMSLIB00016227525","spectrum_index":15131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pca 4248","exact_mass":361.135,"inchikey":"DHCNAWNKZMNTIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.143,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C","spectrum_id":"CCMSLIB00016227526","spectrum_index":15132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyronaridine","exact_mass":517.224,"inchikey":"DJUFPMUQJKWIJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.232,"smiles":"COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1","spectrum_id":"CCMSLIB00016227527","spectrum_index":15133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Buclizine","exact_mass":432.234,"inchikey":"MOYGZHXDRJNJEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.241,"smiles":"CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227528","spectrum_index":15134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9192675","exact_mass":338.203,"inchikey":"QXXAPNNKWNEQPF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.211,"smiles":"CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2","spectrum_id":"CCMSLIB00016227529","spectrum_index":15135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"YM-934","exact_mass":301.106,"inchikey":"GOTJEXSHEQBBSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.114,"smiles":"CC1(C)CN(c2cccc[n+]2[O-])c2c(ccc([N+](=O)[O-])c2)O1","spectrum_id":"CCMSLIB00016227530","spectrum_index":15136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL12017979","exact_mass":487.3,"inchikey":"KEXJLZMJVOTFOY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.308,"smiles":"CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)N(Cc3cc(F)ccc3)CC2C)cc1","spectrum_id":"CCMSLIB00016227531","spectrum_index":15137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.222,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.23,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227533","spectrum_index":15138},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teglicar","exact_mass":399.346,"inchikey":"BMZYTDRMCBZVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.336,"smiles":"CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C","spectrum_id":"CCMSLIB00016227534","spectrum_index":15139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Teglicar","exact_mass":399.346,"inchikey":"BMZYTDRMCBZVNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.354,"smiles":"CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C","spectrum_id":"CCMSLIB00016227535","spectrum_index":15140},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emricasan","exact_mass":569.179,"inchikey":"SCVHJVCATBPIHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":592.169,"smiles":"CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F","spectrum_id":"CCMSLIB00016227536","spectrum_index":15141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emricasan","exact_mass":569.179,"inchikey":"SCVHJVCATBPIHN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.187,"smiles":"CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F","spectrum_id":"CCMSLIB00016227537","spectrum_index":15142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pca 4248","exact_mass":361.135,"inchikey":"DHCNAWNKZMNTIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.143,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C","spectrum_id":"CCMSLIB00016227538","spectrum_index":15143},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pca 4248","exact_mass":361.135,"inchikey":"DHCNAWNKZMNTIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.124,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C","spectrum_id":"CCMSLIB00016227539","spectrum_index":15144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-Desmethylzopiclone","exact_mass":374.09,"inchikey":"CGSFZSTXVVJLIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.098,"smiles":"O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1","spectrum_id":"CCMSLIB00016227540","spectrum_index":15145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1330128-70-5","exact_mass":375.006,"inchikey":"DDLPYOCJHQSVSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.014,"smiles":"CC(C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016227541","spectrum_index":15146},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"codeine","exact_mass":299.153,"inchikey":"OROGSEYTTFOCAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.142,"smiles":"COc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016227542","spectrum_index":15147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"codeine","exact_mass":299.153,"inchikey":"OROGSEYTTFOCAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.16,"smiles":"COc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016227543","spectrum_index":15148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9197199","exact_mass":371.204,"inchikey":"UOOTXBLLUJDFPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.212,"smiles":"OC1(c2cccs2)CCC(CCN2CCN(c3ccccn3)CC2)CC1","spectrum_id":"CCMSLIB00016227545","spectrum_index":15149},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balicatib","exact_mass":411.264,"inchikey":"LLCRBOWRJOUJAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.254,"smiles":"CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1","spectrum_id":"CCMSLIB00016227546","spectrum_index":15150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balicatib","exact_mass":411.264,"inchikey":"LLCRBOWRJOUJAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.272,"smiles":"CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1","spectrum_id":"CCMSLIB00016227548","spectrum_index":15151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BREXPIPRAZOLE","exact_mass":433.183,"inchikey":"ZKIAIYBUSXZPLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.191,"smiles":"O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1","spectrum_id":"CCMSLIB00016227549","spectrum_index":15152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160944","exact_mass":486.194,"inchikey":"VBCFJVBOSPSNFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.202,"smiles":"COc1c(OC)cc(C2=NN(Cc3cc(NC(=O)OCCCN(C)C)ccc3)C(=O)SC2)cc1","spectrum_id":"CCMSLIB00016227550","spectrum_index":15153},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160944","exact_mass":486.194,"inchikey":"VBCFJVBOSPSNFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.184,"smiles":"COc1c(OC)cc(C2=NN(Cc3cc(NC(=O)OCCCN(C)C)ccc3)C(=O)SC2)cc1","spectrum_id":"CCMSLIB00016227551","spectrum_index":15154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131614-02-3","exact_mass":451.124,"inchikey":"JEQVYSUCZLYBRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.132,"smiles":"Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12","spectrum_id":"CCMSLIB00016227553","spectrum_index":15155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nebivolol","exact_mass":405.176,"inchikey":"KOHIRBRYDXPAMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.184,"smiles":"OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1","spectrum_id":"CCMSLIB00016227555","spectrum_index":15156},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":490.294,"inchikey":"HGHNFGCQRADZFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.284,"smiles":"N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2","spectrum_id":"CCMSLIB00016227556","spectrum_index":15157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":490.294,"inchikey":"HGHNFGCQRADZFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.302,"smiles":"N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2","spectrum_id":"CCMSLIB00016227557","spectrum_index":15158},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":490.294,"inchikey":"HGHNFGCQRADZFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.258,"smiles":"N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2","spectrum_id":"CCMSLIB00016227558","spectrum_index":15159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-Desmethylzopiclone","exact_mass":374.089,"inchikey":"CGSFZSTXVVJLIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.097,"smiles":"O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1","spectrum_id":"CCMSLIB00016227559","spectrum_index":15160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"codeine","exact_mass":299.152,"inchikey":"OROGSEYTTFOCAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.16,"smiles":"COc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1","spectrum_id":"CCMSLIB00016227560","spectrum_index":15161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BREXPIPRAZOLE","exact_mass":433.183,"inchikey":"ZKIAIYBUSXZPLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.191,"smiles":"O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1","spectrum_id":"CCMSLIB00016227561","spectrum_index":15162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160944","exact_mass":486.195,"inchikey":"VBCFJVBOSPSNFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.202,"smiles":"COc1c(OC)cc(C2=NN(Cc3cc(NC(=O)OCCCN(C)C)ccc3)C(=O)SC2)cc1","spectrum_id":"CCMSLIB00016227562","spectrum_index":15163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"131614-02-3","exact_mass":451.123,"inchikey":"JEQVYSUCZLYBRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.131,"smiles":"Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12","spectrum_id":"CCMSLIB00016227564","spectrum_index":15164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nebivolol","exact_mass":405.176,"inchikey":"KOHIRBRYDXPAMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.183,"smiles":"OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1","spectrum_id":"CCMSLIB00016227566","spectrum_index":15165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":490.295,"inchikey":"HGHNFGCQRADZFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.303,"smiles":"N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2","spectrum_id":"CCMSLIB00016227567","spectrum_index":15166},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":490.295,"inchikey":"HGHNFGCQRADZFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.284,"smiles":"N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2","spectrum_id":"CCMSLIB00016227568","spectrum_index":15167},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":490.295,"inchikey":"HGHNFGCQRADZFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.258,"smiles":"N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2","spectrum_id":"CCMSLIB00016227569","spectrum_index":15168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1330128-70-5","exact_mass":375.006,"inchikey":"DDLPYOCJHQSVSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.014,"smiles":"CC(C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016227570","spectrum_index":15169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHENPROCOUMON","exact_mass":280.11,"inchikey":"DQDAYGNAKTZFIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.118,"smiles":"CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O","spectrum_id":"CCMSLIB00016227571","spectrum_index":15170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143120-27-8","exact_mass":668.221,"inchikey":"DMXRDQJVBMEHPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.229,"smiles":"NC(N)=NCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C[S+]([O-])CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O","spectrum_id":"CCMSLIB00016227572","spectrum_index":15171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inarigivir soproxil","exact_mass":703.166,"inchikey":"CJCYTUJOSMYXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":704.174,"smiles":"COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016227573","spectrum_index":15172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ESMOLOL","exact_mass":295.179,"inchikey":"AQNDDEOPVVGCPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.187,"smiles":"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016227574","spectrum_index":15173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162128","exact_mass":388.2,"inchikey":"SGVXIZFUIWWEFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.208,"smiles":"COc1cccc2c1OC(CNCCN1C(=O)CC3(CCCC3)CC1=O)CO2","spectrum_id":"CCMSLIB00016227575","spectrum_index":15174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEXIPAFANT","exact_mass":458.199,"inchikey":"AQRXDPFOYJSPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.207,"smiles":"CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1","spectrum_id":"CCMSLIB00016227576","spectrum_index":15175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR-181507","exact_mass":426.171,"inchikey":"VDQJQKSTXHXBME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.179,"smiles":"O=C(c1ccccc1)N1C2CCC1CC(CNCC1COc3c(cc(Cl)cc3)O1)C2","spectrum_id":"CCMSLIB00016227578","spectrum_index":15176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triazolam","exact_mass":342.044,"inchikey":"JOFWLTCLBGQGBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.052,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(ccc(Cl)c3)-n12","spectrum_id":"CCMSLIB00016227579","spectrum_index":15177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ST-638","exact_mass":354.104,"inchikey":"YKLMGKWXBLSKPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.112,"smiles":"CCOc1cc(C=C(C#N)C(N)=O)cc(CSc2ccccc2)c1O","spectrum_id":"CCMSLIB00016227580","spectrum_index":15178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexamethasone acefurate","exact_mass":528.215,"inchikey":"DDIWRLSEGOVQQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.223,"smiles":"CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016227581","spectrum_index":15179},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexamethasone acefurate","exact_mass":528.215,"inchikey":"DDIWRLSEGOVQQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.205,"smiles":"CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016227582","spectrum_index":15180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1760559","exact_mass":440.173,"inchikey":"KIOTXDQBVLNGIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.181,"smiles":"Cc1ccc(C(=O)c2nc3ccccc3n2C=Cc2cc(OC(C)(C)C(=O)O)ccc2)cc1","spectrum_id":"CCMSLIB00016227583","spectrum_index":15181},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1760559","exact_mass":440.173,"inchikey":"KIOTXDQBVLNGIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.163,"smiles":"Cc1ccc(C(=O)c2nc3ccccc3n2C=Cc2cc(OC(C)(C)C(=O)O)ccc2)cc1","spectrum_id":"CCMSLIB00016227584","spectrum_index":15182},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ONO-5334","exact_mass":438.223,"inchikey":"BTZCSXIUAFVRTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.221,"smiles":"CC1CSC(=NNC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C","spectrum_id":"CCMSLIB00016227585","spectrum_index":15183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143120-27-8","exact_mass":668.222,"inchikey":"DMXRDQJVBMEHPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.23,"smiles":"NC(N)=NCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C[S+]([O-])CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O","spectrum_id":"CCMSLIB00016227586","spectrum_index":15184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LUPITIDINE","exact_mass":413.188,"inchikey":"IKEHSFKMCULMKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.196,"smiles":"Cc1ncc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cc1","spectrum_id":"CCMSLIB00016227587","spectrum_index":15185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ESMOLOL","exact_mass":295.179,"inchikey":"AQNDDEOPVVGCPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.187,"smiles":"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016227588","spectrum_index":15186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEXIPAFANT","exact_mass":458.2,"inchikey":"AQRXDPFOYJSPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.207,"smiles":"CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1","spectrum_id":"CCMSLIB00016227589","spectrum_index":15187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR-181507","exact_mass":426.171,"inchikey":"VDQJQKSTXHXBME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.178,"smiles":"O=C(c1ccccc1)N1C2CCC1CC(CNCC1COc3c(cc(Cl)cc3)O1)C2","spectrum_id":"CCMSLIB00016227591","spectrum_index":15188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triazolam","exact_mass":342.044,"inchikey":"JOFWLTCLBGQGBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.052,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(ccc(Cl)c3)-n12","spectrum_id":"CCMSLIB00016227592","spectrum_index":15189},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexamethasone acefurate","exact_mass":528.216,"inchikey":"DDIWRLSEGOVQQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.205,"smiles":"CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016227593","spectrum_index":15190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexamethasone acefurate","exact_mass":528.216,"inchikey":"DDIWRLSEGOVQQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.224,"smiles":"CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016227594","spectrum_index":15191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1760559","exact_mass":440.173,"inchikey":"KIOTXDQBVLNGIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.181,"smiles":"Cc1ccc(C(=O)c2nc3ccccc3n2C=Cc2cc(OC(C)(C)C(=O)O)ccc2)cc1","spectrum_id":"CCMSLIB00016227595","spectrum_index":15192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"143120-27-8","exact_mass":668.223,"inchikey":"DMXRDQJVBMEHPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.231,"smiles":"NC(N)=NCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C[S+]([O-])CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O","spectrum_id":"CCMSLIB00016227596","spectrum_index":15193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LUPITIDINE","exact_mass":413.189,"inchikey":"IKEHSFKMCULMKJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.197,"smiles":"Cc1ncc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cc1","spectrum_id":"CCMSLIB00016227597","spectrum_index":15194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inarigivir soproxil","exact_mass":703.168,"inchikey":"CJCYTUJOSMYXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":704.176,"smiles":"COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016227598","spectrum_index":15195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ESMOLOL","exact_mass":295.179,"inchikey":"AQNDDEOPVVGCPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.187,"smiles":"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1","spectrum_id":"CCMSLIB00016227599","spectrum_index":15196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEXIPAFANT","exact_mass":458.199,"inchikey":"AQRXDPFOYJSPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.207,"smiles":"CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1","spectrum_id":"CCMSLIB00016227600","spectrum_index":15197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SSR-181507","exact_mass":426.171,"inchikey":"VDQJQKSTXHXBME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.179,"smiles":"O=C(c1ccccc1)N1C2CCC1CC(CNCC1COc3c(cc(Cl)cc3)O1)C2","spectrum_id":"CCMSLIB00016227602","spectrum_index":15198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triazolam","exact_mass":342.044,"inchikey":"JOFWLTCLBGQGBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.052,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(ccc(Cl)c3)-n12","spectrum_id":"CCMSLIB00016227603","spectrum_index":15199},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"triazolam","exact_mass":342.044,"inchikey":"JOFWLTCLBGQGBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.034,"smiles":"Cc1nnc2CN=C(c3ccccc3Cl)c3c(ccc(Cl)c3)-n12","spectrum_id":"CCMSLIB00016227604","spectrum_index":15200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexamethasone acefurate","exact_mass":528.215,"inchikey":"DDIWRLSEGOVQQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.223,"smiles":"CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016227605","spectrum_index":15201},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dexamethasone acefurate","exact_mass":528.215,"inchikey":"DDIWRLSEGOVQQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.205,"smiles":"CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016227606","spectrum_index":15202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL1760559","exact_mass":440.173,"inchikey":"KIOTXDQBVLNGIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.181,"smiles":"Cc1ccc(C(=O)c2nc3ccccc3n2C=Cc2cc(OC(C)(C)C(=O)O)ccc2)cc1","spectrum_id":"CCMSLIB00016227607","spectrum_index":15203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.053,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016227608","spectrum_index":15204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Subasumstat","exact_mass":577.121,"inchikey":"LXRZVMYMQHNYJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.129,"smiles":"Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1","spectrum_id":"CCMSLIB00016227609","spectrum_index":15205},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1191237-69-0","exact_mass":291.096,"inchikey":"BRDWIEOJOWJCLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.086,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016227610","spectrum_index":15206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016227611","spectrum_index":15207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ziresovir","exact_mass":439.169,"inchikey":"GAAICKUTDBZCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.176,"smiles":"Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1","spectrum_id":"CCMSLIB00016227613","spectrum_index":15208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK3326595","exact_mass":452.253,"inchikey":"JLCCNYVTIWRPIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.261,"smiles":"CC(=O)N1CCC(Nc2ncnc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1","spectrum_id":"CCMSLIB00016227614","spectrum_index":15209},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK3326595","exact_mass":452.253,"inchikey":"JLCCNYVTIWRPIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.243,"smiles":"CC(=O)N1CCC(Nc2ncnc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1","spectrum_id":"CCMSLIB00016227615","spectrum_index":15210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lanraplenib","exact_mass":443.218,"inchikey":"XCIGZBVOUQVIPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.226,"smiles":"Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1","spectrum_id":"CCMSLIB00016227616","spectrum_index":15211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"19870-46-3","exact_mass":516.126,"inchikey":"YDDUMTOHNYZQPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.134,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016227618","spectrum_index":15212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selgantolimod","exact_mass":293.166,"inchikey":"HTCJUBZBSJQWBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.173,"smiles":"CCCCC(C)(CO)Nc1c2ncc(F)cc2nc(N)n1","spectrum_id":"CCMSLIB00016227619","spectrum_index":15213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selpercatinib","exact_mass":525.249,"inchikey":"XIIOFHFUYBLOLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.257,"smiles":"COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1","spectrum_id":"CCMSLIB00016227620","spectrum_index":15214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide","exact_mass":405.226,"inchikey":"JUCVXDDMQHPCKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.234,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O","spectrum_id":"CCMSLIB00016227622","spectrum_index":15215},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide","exact_mass":405.226,"inchikey":"JUCVXDDMQHPCKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.216,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O","spectrum_id":"CCMSLIB00016227623","spectrum_index":15216},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.089,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.079,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016227624","spectrum_index":15217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.089,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.097,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016227625","spectrum_index":15218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zotatifin","exact_mass":487.211,"inchikey":"QYCXWOACFWMQFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.219,"smiles":"COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O","spectrum_id":"CCMSLIB00016227626","spectrum_index":15219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL288920","exact_mass":433.199,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.207,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016227627","spectrum_index":15220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.208,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.216,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016227628","spectrum_index":15221},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.208,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.198,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016227629","spectrum_index":15222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06873600","exact_mass":471.176,"inchikey":"QIEKHLDZKRQLLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.183,"smiles":"CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21","spectrum_id":"CCMSLIB00016227630","spectrum_index":15223},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL20266374","exact_mass":555.227,"inchikey":"HYBAKUMPISVZQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.217,"smiles":"N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1","spectrum_id":"CCMSLIB00016227631","spectrum_index":15224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL20266374","exact_mass":555.227,"inchikey":"HYBAKUMPISVZQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.235,"smiles":"N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1","spectrum_id":"CCMSLIB00016227632","spectrum_index":15225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CC-90003","exact_mass":458.169,"inchikey":"ILUKRINUNLAVMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.176,"smiles":"C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1","spectrum_id":"CCMSLIB00016227633","spectrum_index":15226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.226,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.234,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227634","spectrum_index":15227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.266,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016227635","spectrum_index":15228},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.247,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016227636","spectrum_index":15229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"toremifene","exact_mass":405.186,"inchikey":"XFCLJVABOIYOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227637","spectrum_index":15230},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.177,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.174,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016227638","spectrum_index":15231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.177,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.185,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016227639","spectrum_index":15232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ziresovir","exact_mass":439.168,"inchikey":"GAAICKUTDBZCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.176,"smiles":"Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1","spectrum_id":"CCMSLIB00016227640","spectrum_index":15233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Subasumstat","exact_mass":577.121,"inchikey":"LXRZVMYMQHNYJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.129,"smiles":"Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1","spectrum_id":"CCMSLIB00016227641","spectrum_index":15234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selpercatinib","exact_mass":525.248,"inchikey":"XIIOFHFUYBLOLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.256,"smiles":"COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1","spectrum_id":"CCMSLIB00016227642","spectrum_index":15235},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1191237-69-0","exact_mass":291.096,"inchikey":"BRDWIEOJOWJCLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.086,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016227643","spectrum_index":15236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.053,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016227645","spectrum_index":15237},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.185,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016227646","spectrum_index":15238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016227647","spectrum_index":15239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lanraplenib","exact_mass":443.218,"inchikey":"XCIGZBVOUQVIPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.226,"smiles":"Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1","spectrum_id":"CCMSLIB00016227648","spectrum_index":15240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"19870-46-3","exact_mass":516.126,"inchikey":"YDDUMTOHNYZQPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.134,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016227649","spectrum_index":15241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sotorasib","exact_mass":560.235,"inchikey":"NXQKSXLFSAEQCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.243,"smiles":"C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1","spectrum_id":"CCMSLIB00016227650","spectrum_index":15242},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide","exact_mass":405.226,"inchikey":"JUCVXDDMQHPCKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.216,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O","spectrum_id":"CCMSLIB00016227652","spectrum_index":15243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide","exact_mass":405.226,"inchikey":"JUCVXDDMQHPCKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.234,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O","spectrum_id":"CCMSLIB00016227654","spectrum_index":15244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.09,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.097,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016227656","spectrum_index":15245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zotatifin","exact_mass":487.211,"inchikey":"QYCXWOACFWMQFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.219,"smiles":"COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O","spectrum_id":"CCMSLIB00016227657","spectrum_index":15246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.208,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.216,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016227658","spectrum_index":15247},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.208,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.172,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016227659","spectrum_index":15248},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.208,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.198,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016227660","spectrum_index":15249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06873600","exact_mass":471.175,"inchikey":"QIEKHLDZKRQLLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.183,"smiles":"CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21","spectrum_id":"CCMSLIB00016227661","spectrum_index":15250},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL20266374","exact_mass":555.227,"inchikey":"HYBAKUMPISVZQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.217,"smiles":"N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1","spectrum_id":"CCMSLIB00016227662","spectrum_index":15251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL20266374","exact_mass":555.227,"inchikey":"HYBAKUMPISVZQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.235,"smiles":"N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1","spectrum_id":"CCMSLIB00016227663","spectrum_index":15252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CC-90003","exact_mass":458.168,"inchikey":"ILUKRINUNLAVMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.176,"smiles":"C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1","spectrum_id":"CCMSLIB00016227664","spectrum_index":15253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.225,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.232,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227665","spectrum_index":15254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-6620","exact_mass":644.236,"inchikey":"YAAQYJCOIFNMKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.243,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)(O)C1OC(=O)C(C)C)Oc1ccccc1","spectrum_id":"CCMSLIB00016227666","spectrum_index":15255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.266,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016227667","spectrum_index":15256},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.248,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016227668","spectrum_index":15257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"toremifene","exact_mass":405.187,"inchikey":"XFCLJVABOIYOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227669","spectrum_index":15258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ziresovir","exact_mass":439.168,"inchikey":"GAAICKUTDBZCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.176,"smiles":"Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1","spectrum_id":"CCMSLIB00016227671","spectrum_index":15259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Subasumstat","exact_mass":577.123,"inchikey":"LXRZVMYMQHNYJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.13,"smiles":"Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1","spectrum_id":"CCMSLIB00016227672","spectrum_index":15260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selpercatinib","exact_mass":525.249,"inchikey":"XIIOFHFUYBLOLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.257,"smiles":"COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1","spectrum_id":"CCMSLIB00016227673","spectrum_index":15261},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1191237-69-0","exact_mass":291.096,"inchikey":"BRDWIEOJOWJCLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.086,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016227674","spectrum_index":15262},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.035,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016227675","spectrum_index":15263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.053,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016227676","spectrum_index":15264},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.185,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016227677","spectrum_index":15265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016227678","spectrum_index":15266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lanraplenib","exact_mass":443.218,"inchikey":"XCIGZBVOUQVIPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.226,"smiles":"Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1","spectrum_id":"CCMSLIB00016227679","spectrum_index":15267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"19870-46-3","exact_mass":516.126,"inchikey":"YDDUMTOHNYZQPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.134,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016227680","spectrum_index":15268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sotorasib","exact_mass":560.235,"inchikey":"NXQKSXLFSAEQCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.243,"smiles":"C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1","spectrum_id":"CCMSLIB00016227682","spectrum_index":15269},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide","exact_mass":405.227,"inchikey":"JUCVXDDMQHPCKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.217,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O","spectrum_id":"CCMSLIB00016227684","spectrum_index":15270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide","exact_mass":405.227,"inchikey":"JUCVXDDMQHPCKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.235,"smiles":"CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O","spectrum_id":"CCMSLIB00016227685","spectrum_index":15271},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.09,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.08,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016227686","spectrum_index":15272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.09,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.098,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016227687","spectrum_index":15273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zotatifin","exact_mass":487.211,"inchikey":"QYCXWOACFWMQFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.219,"smiles":"COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O","spectrum_id":"CCMSLIB00016227688","spectrum_index":15274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL288920","exact_mass":433.2,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.208,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016227689","spectrum_index":15275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06873600","exact_mass":471.175,"inchikey":"QIEKHLDZKRQLLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.183,"smiles":"CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21","spectrum_id":"CCMSLIB00016227690","spectrum_index":15276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL20266374","exact_mass":555.229,"inchikey":"HYBAKUMPISVZQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.236,"smiles":"N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1","spectrum_id":"CCMSLIB00016227691","spectrum_index":15277},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL20266374","exact_mass":555.229,"inchikey":"HYBAKUMPISVZQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.218,"smiles":"N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1","spectrum_id":"CCMSLIB00016227692","spectrum_index":15278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CC-90003","exact_mass":458.169,"inchikey":"ILUKRINUNLAVMH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.177,"smiles":"C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1","spectrum_id":"CCMSLIB00016227693","spectrum_index":15279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.226,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.234,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227694","spectrum_index":15280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.266,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016227695","spectrum_index":15281},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.248,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016227696","spectrum_index":15282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"toremifene","exact_mass":405.186,"inchikey":"XFCLJVABOIYOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227697","spectrum_index":15283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.176,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.183,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016227698","spectrum_index":15284},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.176,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.173,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016227699","spectrum_index":15285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HCV-IN-31","exact_mass":312.135,"inchikey":"HPINXBYYNVDDEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.143,"smiles":"CNc1c2ncn(C3OC(CO)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016227700","spectrum_index":15286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LML134","exact_mass":375.227,"inchikey":"BVUJMFFRMZRNAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.235,"smiles":"Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O","spectrum_id":"CCMSLIB00016227701","spectrum_index":15287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TCRB","exact_mass":351.978,"inchikey":"BSDCIRGNJKZPFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.986,"smiles":"OCC1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)C(O)C1O","spectrum_id":"CCMSLIB00016227702","spectrum_index":15288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glumetinib","exact_mass":459.123,"inchikey":"RYBLECYFLJXEJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.131,"smiles":"Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1","spectrum_id":"CCMSLIB00016227703","spectrum_index":15289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTRX-335140","exact_mass":453.255,"inchikey":"CQOJHAJWCDJEAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.263,"smiles":"CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1","spectrum_id":"CCMSLIB00016227704","spectrum_index":15290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IDH-305","exact_mass":490.175,"inchikey":"DCGDPJCUIKLTDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.183,"smiles":"Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1","spectrum_id":"CCMSLIB00016227705","spectrum_index":15291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketohexokinase inhibitor 1","exact_mass":356.147,"inchikey":"MDUYWDNWFXSMJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.155,"smiles":"CC1CCN1c1nc(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)n1","spectrum_id":"CCMSLIB00016227706","spectrum_index":15292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"STING-Inducer-1","exact_mass":690.06,"inchikey":"IZJJFUQKKZFVLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":691.068,"smiles":"Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(O)(=S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1","spectrum_id":"CCMSLIB00016227707","spectrum_index":15293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EIDD 2801","exact_mass":329.123,"inchikey":"HTNPEHXGEKVIHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.13,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016227708","spectrum_index":15294},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"darovasertib","exact_mass":472.196,"inchikey":"XXJXHXJWQSCNPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.186,"smiles":"CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1","spectrum_id":"CCMSLIB00016227709","spectrum_index":15295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"darovasertib","exact_mass":472.195,"inchikey":"XXJXHXJWQSCNPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.203,"smiles":"CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1","spectrum_id":"CCMSLIB00016227710","spectrum_index":15296},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.149,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.146,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016227711","spectrum_index":15297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.149,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.157,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016227712","spectrum_index":15298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linagliptin","exact_mass":472.233,"inchikey":"LTXREWYXXSTFRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.241,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C","spectrum_id":"CCMSLIB00016227714","spectrum_index":15299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valemetostat","exact_mass":487.224,"inchikey":"SSDRNUPMYCFXGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.232,"smiles":"Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1","spectrum_id":"CCMSLIB00016227716","spectrum_index":15300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"colchicine","exact_mass":399.169,"inchikey":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.176,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2","spectrum_id":"CCMSLIB00016227718","spectrum_index":15301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linperlisib","exact_mass":588.253,"inchikey":"NVWKNQGHVMMAJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.261,"smiles":"COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1","spectrum_id":"CCMSLIB00016227719","spectrum_index":15302},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mezigdomide","exact_mass":567.228,"inchikey":"YTINZZFBHWSAGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":590.218,"smiles":"N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227720","spectrum_index":15303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mezigdomide","exact_mass":567.228,"inchikey":"YTINZZFBHWSAGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.236,"smiles":"N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227721","spectrum_index":15304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"silibinin","exact_mass":482.12,"inchikey":"SEBFKMXJBCUCAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.128,"smiles":"COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1","spectrum_id":"CCMSLIB00016227722","spectrum_index":15305},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"silibinin","exact_mass":482.12,"inchikey":"SEBFKMXJBCUCAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.11,"smiles":"COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1","spectrum_id":"CCMSLIB00016227723","spectrum_index":15306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epertinib","exact_mass":559.178,"inchikey":"IBCIAMOTBDGBJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.186,"smiles":"CC#CC(=NOCC1COCCN1)c1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1","spectrum_id":"CCMSLIB00016227724","spectrum_index":15307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4083126","exact_mass":588.21,"inchikey":"JFGDMCAEINDROE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.218,"smiles":"CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C","spectrum_id":"CCMSLIB00016227725","spectrum_index":15308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vecabrutinib","exact_mass":529.162,"inchikey":"QLRRJMOBVVGXEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.17,"smiles":"NC(=O)C1CCN(c2ncnc(N)c2F)CC1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O","spectrum_id":"CCMSLIB00016227726","spectrum_index":15309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alicapistat","exact_mass":433.201,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.209,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016227728","spectrum_index":15310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2798745","exact_mass":460.223,"inchikey":"URCMKDJBULWNAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.23,"smiles":"CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1","spectrum_id":"CCMSLIB00016227729","spectrum_index":15311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4573","exact_mass":429.193,"inchikey":"AVIWDYSJSPOOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.201,"smiles":"CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1","spectrum_id":"CCMSLIB00016227731","spectrum_index":15312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.226,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.234,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227732","spectrum_index":15313},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-2402234","exact_mass":520.094,"inchikey":"KNVJMHHAXCPZHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.083,"smiles":"CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(OC(C)C(F)(F)F)c2)c1=O","spectrum_id":"CCMSLIB00016227733","spectrum_index":15314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-2402234","exact_mass":520.094,"inchikey":"KNVJMHHAXCPZHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.102,"smiles":"CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(OC(C)C(F)(F)F)c2)c1=O","spectrum_id":"CCMSLIB00016227734","spectrum_index":15315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-041","exact_mass":392.11,"inchikey":"JZGLECLGVQRPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.118,"smiles":"CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016227735","spectrum_index":15316},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-041","exact_mass":392.11,"inchikey":"JZGLECLGVQRPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.1,"smiles":"CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016227736","spectrum_index":15317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.222,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.23,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227738","spectrum_index":15318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LHF-535","exact_mass":412.215,"inchikey":"DBNZTRPIBJSUIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.223,"smiles":"CC(C)Oc1ccc(-n2cnc3c2ccc(C=Cc2ccc(C(C)(C)O)cc2)c3)cc1","spectrum_id":"CCMSLIB00016227739","spectrum_index":15319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.176,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.184,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016227740","spectrum_index":15320},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.175,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.165,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016227741","spectrum_index":15321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elexacaftor","exact_mass":597.234,"inchikey":"MVRHVFSOIWFBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.242,"smiles":"Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016227742","spectrum_index":15322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"STING-Inducer-1","exact_mass":690.059,"inchikey":"IZJJFUQKKZFVLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":691.066,"smiles":"Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(O)(=S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1","spectrum_id":"CCMSLIB00016227743","spectrum_index":15323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.149,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.157,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016227744","spectrum_index":15324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glumetinib","exact_mass":459.123,"inchikey":"RYBLECYFLJXEJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.13,"smiles":"Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1","spectrum_id":"CCMSLIB00016227745","spectrum_index":15325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTRX-335140","exact_mass":453.254,"inchikey":"CQOJHAJWCDJEAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.262,"smiles":"CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1","spectrum_id":"CCMSLIB00016227746","spectrum_index":15326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elexacaftor","exact_mass":597.234,"inchikey":"MVRHVFSOIWFBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.242,"smiles":"Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016227747","spectrum_index":15327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LML134","exact_mass":375.227,"inchikey":"BVUJMFFRMZRNAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.235,"smiles":"Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O","spectrum_id":"CCMSLIB00016227749","spectrum_index":15328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EIDD 2801","exact_mass":329.123,"inchikey":"HTNPEHXGEKVIHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.13,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016227750","spectrum_index":15329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"darovasertib","exact_mass":472.195,"inchikey":"XXJXHXJWQSCNPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.203,"smiles":"CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1","spectrum_id":"CCMSLIB00016227751","spectrum_index":15330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linagliptin","exact_mass":472.233,"inchikey":"LTXREWYXXSTFRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.241,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C","spectrum_id":"CCMSLIB00016227752","spectrum_index":15331},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linagliptin","exact_mass":472.233,"inchikey":"LTXREWYXXSTFRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.223,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C","spectrum_id":"CCMSLIB00016227753","spectrum_index":15332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valemetostat","exact_mass":487.224,"inchikey":"SSDRNUPMYCFXGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.232,"smiles":"Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1","spectrum_id":"CCMSLIB00016227754","spectrum_index":15333},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"colchicine","exact_mass":399.168,"inchikey":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.158,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2","spectrum_id":"CCMSLIB00016227755","spectrum_index":15334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"colchicine","exact_mass":399.168,"inchikey":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.176,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2","spectrum_id":"CCMSLIB00016227756","spectrum_index":15335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mezigdomide","exact_mass":567.228,"inchikey":"YTINZZFBHWSAGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.236,"smiles":"N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227758","spectrum_index":15336},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4083126","exact_mass":588.21,"inchikey":"JFGDMCAEINDROE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.199,"smiles":"CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C","spectrum_id":"CCMSLIB00016227759","spectrum_index":15337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4083126","exact_mass":588.211,"inchikey":"JFGDMCAEINDROE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.218,"smiles":"CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C","spectrum_id":"CCMSLIB00016227760","spectrum_index":15338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vecabrutinib","exact_mass":529.162,"inchikey":"QLRRJMOBVVGXEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.169,"smiles":"NC(=O)C1CCN(c2ncnc(N)c2F)CC1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O","spectrum_id":"CCMSLIB00016227761","spectrum_index":15339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IDH-305","exact_mass":490.174,"inchikey":"DCGDPJCUIKLTDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.182,"smiles":"Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1","spectrum_id":"CCMSLIB00016227762","spectrum_index":15340},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IDH-305","exact_mass":490.174,"inchikey":"DCGDPJCUIKLTDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.164,"smiles":"Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1","spectrum_id":"CCMSLIB00016227763","spectrum_index":15341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2798745","exact_mass":460.222,"inchikey":"URCMKDJBULWNAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.23,"smiles":"CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1","spectrum_id":"CCMSLIB00016227764","spectrum_index":15342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4573","exact_mass":429.193,"inchikey":"AVIWDYSJSPOOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.201,"smiles":"CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1","spectrum_id":"CCMSLIB00016227766","spectrum_index":15343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alicapistat","exact_mass":433.197,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.205,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016227768","spectrum_index":15344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.225,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.233,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227769","spectrum_index":15345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-041","exact_mass":392.109,"inchikey":"JZGLECLGVQRPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.117,"smiles":"CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016227770","spectrum_index":15346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.222,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.23,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227771","spectrum_index":15347},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.222,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.212,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227772","spectrum_index":15348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LHF-535","exact_mass":412.215,"inchikey":"DBNZTRPIBJSUIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.223,"smiles":"CC(C)Oc1ccc(-n2cnc3c2ccc(C=Cc2ccc(C(C)(C)O)cc2)c3)cc1","spectrum_id":"CCMSLIB00016227773","spectrum_index":15349},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.176,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.166,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016227774","spectrum_index":15350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.176,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.184,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016227775","spectrum_index":15351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"STING-Inducer-1","exact_mass":690.06,"inchikey":"IZJJFUQKKZFVLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":691.067,"smiles":"Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(O)(=S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1","spectrum_id":"CCMSLIB00016227776","spectrum_index":15352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glumetinib","exact_mass":459.123,"inchikey":"RYBLECYFLJXEJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.131,"smiles":"Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1","spectrum_id":"CCMSLIB00016227777","spectrum_index":15353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTRX-335140","exact_mass":453.254,"inchikey":"CQOJHAJWCDJEAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.262,"smiles":"CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1","spectrum_id":"CCMSLIB00016227778","spectrum_index":15354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alicapistat","exact_mass":433.196,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.204,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016227779","spectrum_index":15355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elexacaftor","exact_mass":597.235,"inchikey":"MVRHVFSOIWFBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.243,"smiles":"Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016227780","spectrum_index":15356},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1191237-69-0","exact_mass":291.097,"inchikey":"BRDWIEOJOWJCLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.086,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016227781","spectrum_index":15357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LML134","exact_mass":375.228,"inchikey":"BVUJMFFRMZRNAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.236,"smiles":"Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O","spectrum_id":"CCMSLIB00016227782","spectrum_index":15358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"darovasertib","exact_mass":472.195,"inchikey":"XXJXHXJWQSCNPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.203,"smiles":"CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1","spectrum_id":"CCMSLIB00016227784","spectrum_index":15359},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.149,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.139,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016227785","spectrum_index":15360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.149,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.157,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016227786","spectrum_index":15361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valemetostat","exact_mass":487.224,"inchikey":"SSDRNUPMYCFXGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.232,"smiles":"Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1","spectrum_id":"CCMSLIB00016227787","spectrum_index":15362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"colchicine","exact_mass":399.169,"inchikey":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.176,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2","spectrum_id":"CCMSLIB00016227788","spectrum_index":15363},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"colchicine","exact_mass":399.169,"inchikey":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.158,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2","spectrum_id":"CCMSLIB00016227789","spectrum_index":15364},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mezigdomide","exact_mass":567.229,"inchikey":"YTINZZFBHWSAGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":590.219,"smiles":"N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227790","spectrum_index":15365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mezigdomide","exact_mass":567.229,"inchikey":"YTINZZFBHWSAGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.237,"smiles":"N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016227791","spectrum_index":15366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"silibinin","exact_mass":482.123,"inchikey":"SEBFKMXJBCUCAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.131,"smiles":"COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1","spectrum_id":"CCMSLIB00016227792","spectrum_index":15367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4083126","exact_mass":588.211,"inchikey":"JFGDMCAEINDROE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.219,"smiles":"CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C","spectrum_id":"CCMSLIB00016227793","spectrum_index":15368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vecabrutinib","exact_mass":529.162,"inchikey":"QLRRJMOBVVGXEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.17,"smiles":"NC(=O)C1CCN(c2ncnc(N)c2F)CC1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O","spectrum_id":"CCMSLIB00016227794","spectrum_index":15369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IDH-305","exact_mass":490.174,"inchikey":"DCGDPJCUIKLTDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.182,"smiles":"Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1","spectrum_id":"CCMSLIB00016227796","spectrum_index":15370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2798745","exact_mass":460.222,"inchikey":"URCMKDJBULWNAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.23,"smiles":"CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1","spectrum_id":"CCMSLIB00016227797","spectrum_index":15371},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2798745","exact_mass":460.222,"inchikey":"URCMKDJBULWNAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.212,"smiles":"CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1","spectrum_id":"CCMSLIB00016227798","spectrum_index":15372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4573","exact_mass":429.193,"inchikey":"AVIWDYSJSPOOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.201,"smiles":"CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1","spectrum_id":"CCMSLIB00016227799","spectrum_index":15373},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4573","exact_mass":429.193,"inchikey":"AVIWDYSJSPOOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.183,"smiles":"CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1","spectrum_id":"CCMSLIB00016227800","spectrum_index":15374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.226,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.234,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016227801","spectrum_index":15375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-041","exact_mass":392.11,"inchikey":"JZGLECLGVQRPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.118,"smiles":"CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016227802","spectrum_index":15376},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.223,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.212,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227803","spectrum_index":15377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABBV-744","exact_mass":491.223,"inchikey":"OEDSFMUSNZDJFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.23,"smiles":"CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1","spectrum_id":"CCMSLIB00016227804","spectrum_index":15378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LHF-535","exact_mass":412.216,"inchikey":"DBNZTRPIBJSUIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.224,"smiles":"CC(C)Oc1ccc(-n2cnc3c2ccc(C=Cc2ccc(C(C)(C)O)cc2)c3)cc1","spectrum_id":"CCMSLIB00016227805","spectrum_index":15379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.177,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.185,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016227806","spectrum_index":15380},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.176,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.166,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016227807","spectrum_index":15381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HCV-IN-31","exact_mass":312.135,"inchikey":"HPINXBYYNVDDEB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.142,"smiles":"CNc1c2ncn(C3OC(CO)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016227808","spectrum_index":15382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inarigivir soproxil","exact_mass":703.166,"inchikey":"CJCYTUJOSMYXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":704.173,"smiles":"COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016227809","spectrum_index":15383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diltiazem","exact_mass":414.162,"inchikey":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.17,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227810","spectrum_index":15384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prozapine","exact_mass":293.215,"inchikey":"QSEKJQWRMSJZDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.223,"smiles":"c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227811","spectrum_index":15385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MARIZOMIB","exact_mass":313.108,"inchikey":"NGWSFRIPKNWYAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.116,"smiles":"CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl","spectrum_id":"CCMSLIB00016227812","spectrum_index":15386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilofexor","exact_mass":585.062,"inchikey":"KZSKGLFYQAYZCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.07,"smiles":"O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1","spectrum_id":"CCMSLIB00016227813","spectrum_index":15387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telacebec","exact_mass":556.185,"inchikey":"OJICYBSWSZGRFB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.193,"smiles":"CCc1c(C(=O)NCc2ccc(N3CCC(c4ccc(OC(F)(F)F)cc4)CC3)cc2)n2cc(Cl)ccc2n1","spectrum_id":"CCMSLIB00016227814","spectrum_index":15388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EIDD 2801","exact_mass":329.122,"inchikey":"HTNPEHXGEKVIHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.13,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016227815","spectrum_index":15389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LSZ-102","exact_mass":470.076,"inchikey":"SJXNPGGVGZXKKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.083,"smiles":"CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1","spectrum_id":"CCMSLIB00016227816","spectrum_index":15390},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LSZ-102","exact_mass":470.076,"inchikey":"SJXNPGGVGZXKKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.066,"smiles":"CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1","spectrum_id":"CCMSLIB00016227817","spectrum_index":15391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avizafone","exact_mass":430.178,"inchikey":"LTKOVYBBGBGKTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.185,"smiles":"CN(C(=O)CNC(=O)C(N)CCCCN)c1c(C(=O)c2ccccc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016227818","spectrum_index":15392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW 766994","exact_mass":450.123,"inchikey":"GPLUUMAKBFSDIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.131,"smiles":"NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1","spectrum_id":"CCMSLIB00016227819","spectrum_index":15393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1876467-74-1","exact_mass":375.181,"inchikey":"YBXRSCXGRPSTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.189,"smiles":"CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1","spectrum_id":"CCMSLIB00016227820","spectrum_index":15394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rociclovir","exact_mass":323.196,"inchikey":"FBHWXSOQXQBXER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.204,"smiles":"CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016227821","spectrum_index":15395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.225,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016227822","spectrum_index":15396},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.207,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016227823","spectrum_index":15397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160692","exact_mass":480.181,"inchikey":"VHZNMKYXMGMYLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.189,"smiles":"CCCC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1","spectrum_id":"CCMSLIB00016227824","spectrum_index":15398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7941438","exact_mass":439.176,"inchikey":"PVAKNQLWFPBAHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.184,"smiles":"CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227825","spectrum_index":15399},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7941438","exact_mass":439.176,"inchikey":"PVAKNQLWFPBAHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.166,"smiles":"CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227826","spectrum_index":15400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selitrectinib","exact_mass":380.177,"inchikey":"OEBIHOVSAMBXIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.184,"smiles":"CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1","spectrum_id":"CCMSLIB00016227827","spectrum_index":15401},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selitrectinib","exact_mass":380.175,"inchikey":"OEBIHOVSAMBXIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.165,"smiles":"CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1","spectrum_id":"CCMSLIB00016227828","spectrum_index":15402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aldose reductase-IN-1","exact_mass":421.046,"inchikey":"YRGPAXAVTDMKDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.054,"smiles":"O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12","spectrum_id":"CCMSLIB00016227829","spectrum_index":15403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KEBUZONE","exact_mass":322.132,"inchikey":"LGYTZKPVOAIUKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.14,"smiles":"CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016227831","spectrum_index":15404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-071","exact_mass":421.181,"inchikey":"WFSARWQASFQZMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.188,"smiles":"Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(C1COCCC1O)C2","spectrum_id":"CCMSLIB00016227832","spectrum_index":15405},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-071","exact_mass":421.18,"inchikey":"WFSARWQASFQZMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.17,"smiles":"Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(C1COCCC1O)C2","spectrum_id":"CCMSLIB00016227833","spectrum_index":15406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Branebrutinib","exact_mass":370.181,"inchikey":"VJPPLCNBDLZIFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.188,"smiles":"CC#CC(=O)NC1CCCN(c2c3c(C)c(C)[nH]c3c(C(N)=O)cc2F)C1","spectrum_id":"CCMSLIB00016227834","spectrum_index":15407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Farudodstat","exact_mass":356.098,"inchikey":"OMPATGZMNFWVOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.106,"smiles":"COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1","spectrum_id":"CCMSLIB00016227836","spectrum_index":15408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nidufexor","exact_mass":487.13,"inchikey":"JYTIXGYXBIBOMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.138,"smiles":"Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2","spectrum_id":"CCMSLIB00016227837","spectrum_index":15409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIT-039","exact_mass":315.121,"inchikey":"VRKZHYSJZOUICG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.129,"smiles":"Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1","spectrum_id":"CCMSLIB00016227838","spectrum_index":15410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EIDD 2801","exact_mass":329.122,"inchikey":"HTNPEHXGEKVIHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.13,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016227839","spectrum_index":15411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inarigivir soproxil","exact_mass":703.166,"inchikey":"CJCYTUJOSMYXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":704.174,"smiles":"COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016227840","spectrum_index":15412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1876467-74-1","exact_mass":375.181,"inchikey":"YBXRSCXGRPSTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.189,"smiles":"CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1","spectrum_id":"CCMSLIB00016227841","spectrum_index":15413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160692","exact_mass":480.181,"inchikey":"VHZNMKYXMGMYLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.189,"smiles":"CCCC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1","spectrum_id":"CCMSLIB00016227842","spectrum_index":15414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diltiazem","exact_mass":414.162,"inchikey":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.17,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227843","spectrum_index":15415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prozapine","exact_mass":293.215,"inchikey":"QSEKJQWRMSJZDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.222,"smiles":"c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227844","spectrum_index":15416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MARIZOMIB","exact_mass":313.108,"inchikey":"NGWSFRIPKNWYAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.116,"smiles":"CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl","spectrum_id":"CCMSLIB00016227845","spectrum_index":15417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KEBUZONE","exact_mass":322.132,"inchikey":"LGYTZKPVOAIUKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.14,"smiles":"CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016227846","spectrum_index":15418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilofexor","exact_mass":585.063,"inchikey":"KZSKGLFYQAYZCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.071,"smiles":"O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1","spectrum_id":"CCMSLIB00016227847","spectrum_index":15419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS-6620","exact_mass":644.236,"inchikey":"YAAQYJCOIFNMKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.243,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)(O)C1OC(=O)C(C)C)Oc1ccccc1","spectrum_id":"CCMSLIB00016227848","spectrum_index":15420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nidufexor","exact_mass":487.13,"inchikey":"JYTIXGYXBIBOMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.138,"smiles":"Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2","spectrum_id":"CCMSLIB00016227849","spectrum_index":15421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT-273; AT-273","exact_mass":299.103,"inchikey":"MEXSXDCMCCIVFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.111,"smiles":"CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016227851","spectrum_index":15422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LSZ-102","exact_mass":470.076,"inchikey":"SJXNPGGVGZXKKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.084,"smiles":"CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1","spectrum_id":"CCMSLIB00016227853","spectrum_index":15423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avizafone","exact_mass":430.177,"inchikey":"LTKOVYBBGBGKTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.185,"smiles":"CN(C(=O)CNC(=O)C(N)CCCCN)c1c(C(=O)c2ccccc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016227854","spectrum_index":15424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW 766994","exact_mass":450.122,"inchikey":"GPLUUMAKBFSDIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.13,"smiles":"NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1","spectrum_id":"CCMSLIB00016227855","spectrum_index":15425},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.215,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.205,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016227856","spectrum_index":15426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.215,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.223,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016227857","spectrum_index":15427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selitrectinib","exact_mass":380.177,"inchikey":"OEBIHOVSAMBXIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.185,"smiles":"CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1","spectrum_id":"CCMSLIB00016227858","spectrum_index":15428},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7941438","exact_mass":439.176,"inchikey":"PVAKNQLWFPBAHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.166,"smiles":"CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227859","spectrum_index":15429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7941438","exact_mass":439.177,"inchikey":"PVAKNQLWFPBAHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.184,"smiles":"CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227860","spectrum_index":15430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aldose reductase-IN-1","exact_mass":421.046,"inchikey":"YRGPAXAVTDMKDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.054,"smiles":"O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12","spectrum_id":"CCMSLIB00016227861","spectrum_index":15431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-071","exact_mass":421.181,"inchikey":"WFSARWQASFQZMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.188,"smiles":"Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(C1COCCC1O)C2","spectrum_id":"CCMSLIB00016227863","spectrum_index":15432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIT-039","exact_mass":315.121,"inchikey":"VRKZHYSJZOUICG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.129,"smiles":"Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1","spectrum_id":"CCMSLIB00016227865","spectrum_index":15433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EIDD 2801","exact_mass":329.122,"inchikey":"HTNPEHXGEKVIHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.13,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016227866","spectrum_index":15434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1876467-74-1","exact_mass":375.181,"inchikey":"YBXRSCXGRPSTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.188,"smiles":"CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1","spectrum_id":"CCMSLIB00016227867","spectrum_index":15435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160692","exact_mass":480.181,"inchikey":"VHZNMKYXMGMYLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.189,"smiles":"CCCC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1","spectrum_id":"CCMSLIB00016227868","spectrum_index":15436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diltiazem","exact_mass":414.162,"inchikey":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.17,"smiles":"COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016227869","spectrum_index":15437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prozapine","exact_mass":293.215,"inchikey":"QSEKJQWRMSJZDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.223,"smiles":"c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016227870","spectrum_index":15438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MARIZOMIB","exact_mass":313.108,"inchikey":"NGWSFRIPKNWYAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.116,"smiles":"CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl","spectrum_id":"CCMSLIB00016227871","spectrum_index":15439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KEBUZONE","exact_mass":322.131,"inchikey":"LGYTZKPVOAIUKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.139,"smiles":"CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O","spectrum_id":"CCMSLIB00016227872","spectrum_index":15440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cilofexor","exact_mass":585.063,"inchikey":"KZSKGLFYQAYZCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.07,"smiles":"O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1","spectrum_id":"CCMSLIB00016227873","spectrum_index":15441},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT-273; AT-273","exact_mass":299.102,"inchikey":"MEXSXDCMCCIVFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.092,"smiles":"CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016227874","spectrum_index":15442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT-273; AT-273","exact_mass":299.103,"inchikey":"MEXSXDCMCCIVFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.111,"smiles":"CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016227875","spectrum_index":15443},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LSZ-102","exact_mass":470.076,"inchikey":"SJXNPGGVGZXKKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.066,"smiles":"CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1","spectrum_id":"CCMSLIB00016227876","spectrum_index":15444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LSZ-102","exact_mass":470.076,"inchikey":"SJXNPGGVGZXKKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.084,"smiles":"CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1","spectrum_id":"CCMSLIB00016227877","spectrum_index":15445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Avizafone","exact_mass":430.177,"inchikey":"LTKOVYBBGBGKTA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.185,"smiles":"CN(C(=O)CNC(=O)C(N)CCCCN)c1c(C(=O)c2ccccc2)cc(Cl)cc1","spectrum_id":"CCMSLIB00016227878","spectrum_index":15446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW 766994","exact_mass":450.123,"inchikey":"GPLUUMAKBFSDIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.131,"smiles":"NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1","spectrum_id":"CCMSLIB00016227879","spectrum_index":15447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.225,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016227880","spectrum_index":15448},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.207,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016227881","spectrum_index":15449},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7941438","exact_mass":439.176,"inchikey":"PVAKNQLWFPBAHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.166,"smiles":"CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227882","spectrum_index":15450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7941438","exact_mass":439.176,"inchikey":"PVAKNQLWFPBAHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.184,"smiles":"CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016227883","spectrum_index":15451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selitrectinib","exact_mass":380.177,"inchikey":"OEBIHOVSAMBXIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.184,"smiles":"CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1","spectrum_id":"CCMSLIB00016227884","spectrum_index":15452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aldose reductase-IN-1","exact_mass":421.046,"inchikey":"YRGPAXAVTDMKDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.054,"smiles":"O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12","spectrum_id":"CCMSLIB00016227885","spectrum_index":15453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-071","exact_mass":421.181,"inchikey":"WFSARWQASFQZMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.188,"smiles":"Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(C1COCCC1O)C2","spectrum_id":"CCMSLIB00016227886","spectrum_index":15454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nidufexor","exact_mass":487.131,"inchikey":"JYTIXGYXBIBOMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.138,"smiles":"Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2","spectrum_id":"CCMSLIB00016227887","spectrum_index":15455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIT-039","exact_mass":315.121,"inchikey":"VRKZHYSJZOUICG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.129,"smiles":"Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1","spectrum_id":"CCMSLIB00016227888","spectrum_index":15456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-156406","exact_mass":539.22,"inchikey":"ZDHBBBQAVLNJBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.227,"smiles":"CC1=CCN(C(=O)C(Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2cc3c(cc2)CCN(C)C3)C(C(=O)O)C1","spectrum_id":"CCMSLIB00016227889","spectrum_index":15457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tnp-351","exact_mass":440.181,"inchikey":"WLGCEMWNUHSIIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.188,"smiles":"Nc1nc2ncc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c-2c(N)[nH]1","spectrum_id":"CCMSLIB00016227890","spectrum_index":15458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirolazamide","exact_mass":363.231,"inchikey":"SEINJQWGYXAADT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.239,"smiles":"NC(=O)C(CCN1CCN2CCCC2C1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227891","spectrum_index":15459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Neratinib","exact_mass":556.197,"inchikey":"JWNPDZNEKVCWMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.205,"smiles":"CCOc1c(NC(=O)C=CCN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1","spectrum_id":"CCMSLIB00016227892","spectrum_index":15460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHENOPERIDINE","exact_mass":367.215,"inchikey":"IPOPQVVNCFQFRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.223,"smiles":"CCOC(=O)C1(c2ccccc2)CCN(CCC(O)c2ccccc2)CC1","spectrum_id":"CCMSLIB00016227893","spectrum_index":15461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL28853","exact_mass":367.169,"inchikey":"AZZRFSWIWLKNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.177,"smiles":"COc1ccc(NC(N)=Nc2ccc3CCc4c3c2ccc4)c2ccccc12","spectrum_id":"CCMSLIB00016227894","spectrum_index":15462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1005504-62-0","exact_mass":431.128,"inchikey":"MNLHFGXIUJNDAF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.136,"smiles":"Nc1nc2cccc(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)c2c(N)n1","spectrum_id":"CCMSLIB00016227895","spectrum_index":15463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benfotiamine","exact_mass":466.107,"inchikey":"BTNNPSLJPBRMLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.115,"smiles":"CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N","spectrum_id":"CCMSLIB00016227896","spectrum_index":15464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-49992","exact_mass":463.243,"inchikey":"PLSJXKVBQIPFJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.251,"smiles":"NC(N)=NCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016227897","spectrum_index":15465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voreloxin","exact_mass":401.116,"inchikey":"XZAFZXJXZHRNAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.124,"smiles":"CNC1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)CC1OC","spectrum_id":"CCMSLIB00016227898","spectrum_index":15466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,1-DIOXIDO-3,4-DIHYDRO-2H-THIOCHROMEN-4-YLAMINEHYDROCHLORIDE","exact_mass":403.114,"inchikey":"LTDOHCZUKCZDEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.122,"smiles":"CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1","spectrum_id":"CCMSLIB00016227899","spectrum_index":15467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KW-4490","exact_mass":317.126,"inchikey":"SBCKAEJLDHJBNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.134,"smiles":"COc1c2OCCOc2c(C2(C#N)CCC(C(=O)O)CC2)cc1","spectrum_id":"CCMSLIB00016227900","spectrum_index":15468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylaminopropyl)piperazine","exact_mass":479.275,"inchikey":"YIBOKAQCZWKXIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.283,"smiles":"OC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016227901","spectrum_index":15469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olradipine","exact_mass":486.131,"inchikey":"VLTBMBOHGZAWIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.139,"smiles":"CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016227902","spectrum_index":15470},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olradipine","exact_mass":486.131,"inchikey":"VLTBMBOHGZAWIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.121,"smiles":"CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016227903","spectrum_index":15471},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEQUINATE","exact_mass":365.163,"inchikey":"NNOPDLNHPOLRRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.153,"smiles":"CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O","spectrum_id":"CCMSLIB00016227904","spectrum_index":15472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEQUINATE","exact_mass":365.163,"inchikey":"NNOPDLNHPOLRRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.171,"smiles":"CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O","spectrum_id":"CCMSLIB00016227905","spectrum_index":15473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-156406","exact_mass":539.219,"inchikey":"ZDHBBBQAVLNJBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.227,"smiles":"CC1=CCN(C(=O)C(Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2cc3c(cc2)CCN(C)C3)C(C(=O)O)C1","spectrum_id":"CCMSLIB00016227906","spectrum_index":15474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1005504-62-0","exact_mass":431.127,"inchikey":"MNLHFGXIUJNDAF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.135,"smiles":"Nc1nc2cccc(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)c2c(N)n1","spectrum_id":"CCMSLIB00016227907","spectrum_index":15475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tnp-351","exact_mass":440.181,"inchikey":"WLGCEMWNUHSIIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.189,"smiles":"Nc1nc2ncc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c-2c(N)[nH]1","spectrum_id":"CCMSLIB00016227908","spectrum_index":15476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirolazamide","exact_mass":363.232,"inchikey":"SEINJQWGYXAADT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.239,"smiles":"NC(=O)C(CCN1CCN2CCCC2C1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227909","spectrum_index":15477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voreloxin","exact_mass":401.116,"inchikey":"XZAFZXJXZHRNAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.124,"smiles":"CNC1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)CC1OC","spectrum_id":"CCMSLIB00016227910","spectrum_index":15478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL28853","exact_mass":367.169,"inchikey":"AZZRFSWIWLKNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.177,"smiles":"COc1ccc(NC(N)=Nc2ccc3CCc4c3c2ccc4)c2ccccc12","spectrum_id":"CCMSLIB00016227911","spectrum_index":15479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benfotiamine","exact_mass":466.107,"inchikey":"BTNNPSLJPBRMLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.115,"smiles":"CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N","spectrum_id":"CCMSLIB00016227912","spectrum_index":15480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-49992","exact_mass":463.243,"inchikey":"PLSJXKVBQIPFJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.251,"smiles":"NC(N)=NCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016227913","spectrum_index":15481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,1-DIOXIDO-3,4-DIHYDRO-2H-THIOCHROMEN-4-YLAMINEHYDROCHLORIDE","exact_mass":403.114,"inchikey":"LTDOHCZUKCZDEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.122,"smiles":"CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1","spectrum_id":"CCMSLIB00016227914","spectrum_index":15482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylaminopropyl)piperazine","exact_mass":479.276,"inchikey":"YIBOKAQCZWKXIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.283,"smiles":"OC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016227915","spectrum_index":15483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olradipine","exact_mass":486.132,"inchikey":"VLTBMBOHGZAWIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.14,"smiles":"CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016227916","spectrum_index":15484},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olradipine","exact_mass":486.132,"inchikey":"VLTBMBOHGZAWIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.122,"smiles":"CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016227917","spectrum_index":15485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEQUINATE","exact_mass":365.163,"inchikey":"NNOPDLNHPOLRRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.171,"smiles":"CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O","spectrum_id":"CCMSLIB00016227919","spectrum_index":15486},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEQUINATE","exact_mass":365.163,"inchikey":"NNOPDLNHPOLRRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.153,"smiles":"CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O","spectrum_id":"CCMSLIB00016227920","spectrum_index":15487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UK-156406","exact_mass":539.22,"inchikey":"ZDHBBBQAVLNJBL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.227,"smiles":"CC1=CCN(C(=O)C(Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2cc3c(cc2)CCN(C)C3)C(C(=O)O)C1","spectrum_id":"CCMSLIB00016227921","spectrum_index":15488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1005504-62-0","exact_mass":431.128,"inchikey":"MNLHFGXIUJNDAF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.136,"smiles":"Nc1nc2cccc(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)c2c(N)n1","spectrum_id":"CCMSLIB00016227922","spectrum_index":15489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tnp-351","exact_mass":440.18,"inchikey":"WLGCEMWNUHSIIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.188,"smiles":"Nc1nc2ncc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c-2c(N)[nH]1","spectrum_id":"CCMSLIB00016227923","spectrum_index":15490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirolazamide","exact_mass":363.232,"inchikey":"SEINJQWGYXAADT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.239,"smiles":"NC(=O)C(CCN1CCN2CCCC2C1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016227924","spectrum_index":15491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Voreloxin","exact_mass":401.116,"inchikey":"XZAFZXJXZHRNAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.124,"smiles":"CNC1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)CC1OC","spectrum_id":"CCMSLIB00016227925","spectrum_index":15492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL28853","exact_mass":367.169,"inchikey":"AZZRFSWIWLKNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.177,"smiles":"COc1ccc(NC(N)=Nc2ccc3CCc4c3c2ccc4)c2ccccc12","spectrum_id":"CCMSLIB00016227926","spectrum_index":15493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benfotiamine","exact_mass":466.108,"inchikey":"BTNNPSLJPBRMLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.116,"smiles":"CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N","spectrum_id":"CCMSLIB00016227927","spectrum_index":15494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SC-49992","exact_mass":463.243,"inchikey":"PLSJXKVBQIPFJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.251,"smiles":"NC(N)=NCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016227928","spectrum_index":15495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylaminopropyl)piperazine","exact_mass":479.275,"inchikey":"YIBOKAQCZWKXIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.283,"smiles":"OC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","spectrum_id":"CCMSLIB00016227929","spectrum_index":15496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olradipine","exact_mass":486.133,"inchikey":"VLTBMBOHGZAWIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.141,"smiles":"CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016227930","spectrum_index":15497},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olradipine","exact_mass":486.133,"inchikey":"VLTBMBOHGZAWIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.123,"smiles":"CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1","spectrum_id":"CCMSLIB00016227932","spectrum_index":15498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEQUINATE","exact_mass":365.163,"inchikey":"NNOPDLNHPOLRRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.171,"smiles":"CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O","spectrum_id":"CCMSLIB00016227933","spectrum_index":15499},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NEQUINATE","exact_mass":365.163,"inchikey":"NNOPDLNHPOLRRE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.153,"smiles":"CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O","spectrum_id":"CCMSLIB00016227934","spectrum_index":15500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroxychloroquine","exact_mass":335.177,"inchikey":"XXSMGPRMXLTPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.184,"smiles":"CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016227935","spectrum_index":15501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroxychloroquine","exact_mass":335.176,"inchikey":"XXSMGPRMXLTPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.184,"smiles":"CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016227936","spectrum_index":15502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroxychloroquine","exact_mass":335.176,"inchikey":"XXSMGPRMXLTPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.184,"smiles":"CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016227937","spectrum_index":15503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CX-5461","exact_mass":513.195,"inchikey":"XGPBJCHFROADCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.202,"smiles":"Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1","spectrum_id":"CCMSLIB00016227938","spectrum_index":15504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rotigotine","exact_mass":315.166,"inchikey":"KFQYTPMOWPVWEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.174,"smiles":"CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1","spectrum_id":"CCMSLIB00016227939","spectrum_index":15505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acolbifene","exact_mass":457.225,"inchikey":"DUYNJNWVGIWJRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.233,"smiles":"CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016227940","spectrum_index":15506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"956958-53-5","exact_mass":448.078,"inchikey":"MQMKRQLTIWPEDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.085,"smiles":"Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc3nsnc3cc2)cc1","spectrum_id":"CCMSLIB00016227941","spectrum_index":15507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"551936-17-5","exact_mass":357.191,"inchikey":"CNDMSQXUUIBFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.198,"smiles":"NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016227942","spectrum_index":15508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"riboflavin","exact_mass":376.138,"inchikey":"AUNGANRZJHBGPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.146,"smiles":"Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c-1n2","spectrum_id":"CCMSLIB00016227943","spectrum_index":15509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isoquercetin","exact_mass":464.095,"inchikey":"OVSQVDMCBVZWGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.103,"smiles":"O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00016227945","spectrum_index":15510},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isoquercetin","exact_mass":464.095,"inchikey":"OVSQVDMCBVZWGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.085,"smiles":"O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00016227946","spectrum_index":15511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipofezine","exact_mass":297.159,"inchikey":"SDYYIRPAZHJOLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.167,"smiles":"CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1","spectrum_id":"CCMSLIB00016227947","spectrum_index":15512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1341224-83-6","exact_mass":568.241,"inchikey":"ZNSVOHSYDRPBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.249,"smiles":"O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016227948","spectrum_index":15513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retagliptin","exact_mass":464.129,"inchikey":"WIIAMRXFUJLYEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.137,"smiles":"COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016227949","spectrum_index":15514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cisapride","exact_mass":465.184,"inchikey":"DCSUBABJRXZOMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.192,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC","spectrum_id":"CCMSLIB00016227950","spectrum_index":15515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.149,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.157,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016227951","spectrum_index":15516},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.149,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.138,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016227952","spectrum_index":15517},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefpodoxime proxetil","exact_mass":557.125,"inchikey":"LTINZAODLRIQIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.115,"smiles":"COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1","spectrum_id":"CCMSLIB00016227953","spectrum_index":15518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cefpodoxime proxetil","exact_mass":557.125,"inchikey":"LTINZAODLRIQIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.133,"smiles":"COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1","spectrum_id":"CCMSLIB00016227954","spectrum_index":15519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MI-773","exact_mass":561.196,"inchikey":"IDKAKZRYYDCJDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.204,"smiles":"CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1","spectrum_id":"CCMSLIB00016227955","spectrum_index":15520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Cbz-val-phe-al","exact_mass":382.19,"inchikey":"NGBKFLTYGSREKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.197,"smiles":"CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016227956","spectrum_index":15521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipofezine","exact_mass":297.159,"inchikey":"SDYYIRPAZHJOLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.167,"smiles":"CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1","spectrum_id":"CCMSLIB00016227957","spectrum_index":15522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"riboflavin","exact_mass":376.138,"inchikey":"AUNGANRZJHBGPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.146,"smiles":"Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c-1n2","spectrum_id":"CCMSLIB00016227958","spectrum_index":15523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CX-5461","exact_mass":513.194,"inchikey":"XGPBJCHFROADCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.202,"smiles":"Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1","spectrum_id":"CCMSLIB00016227959","spectrum_index":15524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rotigotine","exact_mass":315.166,"inchikey":"KFQYTPMOWPVWEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.174,"smiles":"CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1","spectrum_id":"CCMSLIB00016227960","spectrum_index":15525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acolbifene","exact_mass":457.226,"inchikey":"DUYNJNWVGIWJRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.234,"smiles":"CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016227961","spectrum_index":15526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"956958-53-5","exact_mass":448.077,"inchikey":"MQMKRQLTIWPEDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.085,"smiles":"Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc3nsnc3cc2)cc1","spectrum_id":"CCMSLIB00016227962","spectrum_index":15527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"551936-17-5","exact_mass":357.19,"inchikey":"CNDMSQXUUIBFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.198,"smiles":"NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016227963","spectrum_index":15528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1341224-83-6","exact_mass":568.241,"inchikey":"ZNSVOHSYDRPBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.249,"smiles":"O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016227965","spectrum_index":15529},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retagliptin","exact_mass":464.129,"inchikey":"WIIAMRXFUJLYEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.119,"smiles":"COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016227966","spectrum_index":15530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retagliptin","exact_mass":464.129,"inchikey":"WIIAMRXFUJLYEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.137,"smiles":"COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016227967","spectrum_index":15531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cisapride","exact_mass":465.183,"inchikey":"DCSUBABJRXZOMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.191,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC","spectrum_id":"CCMSLIB00016227968","spectrum_index":15532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.148,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.156,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016227969","spectrum_index":15533},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.148,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.138,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016227970","spectrum_index":15534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MI-773","exact_mass":561.196,"inchikey":"IDKAKZRYYDCJDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.204,"smiles":"CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1","spectrum_id":"CCMSLIB00016227971","spectrum_index":15535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Cbz-val-phe-al","exact_mass":382.188,"inchikey":"NGBKFLTYGSREKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.196,"smiles":"CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016227972","spectrum_index":15536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pipofezine","exact_mass":297.159,"inchikey":"SDYYIRPAZHJOLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.167,"smiles":"CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1","spectrum_id":"CCMSLIB00016227973","spectrum_index":15537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"riboflavin","exact_mass":376.138,"inchikey":"AUNGANRZJHBGPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.146,"smiles":"Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c-1n2","spectrum_id":"CCMSLIB00016227974","spectrum_index":15538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CX-5461","exact_mass":513.195,"inchikey":"XGPBJCHFROADCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.202,"smiles":"Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1","spectrum_id":"CCMSLIB00016227975","spectrum_index":15539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rotigotine","exact_mass":315.166,"inchikey":"KFQYTPMOWPVWEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.174,"smiles":"CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1","spectrum_id":"CCMSLIB00016227976","spectrum_index":15540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acolbifene","exact_mass":457.226,"inchikey":"DUYNJNWVGIWJRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.234,"smiles":"CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016227977","spectrum_index":15541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"956958-53-5","exact_mass":448.077,"inchikey":"MQMKRQLTIWPEDM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.085,"smiles":"Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc3nsnc3cc2)cc1","spectrum_id":"CCMSLIB00016227978","spectrum_index":15542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1341224-83-6","exact_mass":568.241,"inchikey":"ZNSVOHSYDRPBGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.249,"smiles":"O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1","spectrum_id":"CCMSLIB00016227979","spectrum_index":15543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Retagliptin","exact_mass":464.128,"inchikey":"WIIAMRXFUJLYEF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.136,"smiles":"COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1","spectrum_id":"CCMSLIB00016227980","spectrum_index":15544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cisapride","exact_mass":465.183,"inchikey":"DCSUBABJRXZOMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.191,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC","spectrum_id":"CCMSLIB00016227982","spectrum_index":15545},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.148,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.138,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016227983","spectrum_index":15546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ketoconazole","exact_mass":530.148,"inchikey":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.156,"smiles":"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016227984","spectrum_index":15547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MI-773","exact_mass":561.196,"inchikey":"IDKAKZRYYDCJDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.204,"smiles":"CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1","spectrum_id":"CCMSLIB00016227985","spectrum_index":15548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Cbz-val-phe-al","exact_mass":382.189,"inchikey":"NGBKFLTYGSREKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.197,"smiles":"CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016227986","spectrum_index":15549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATROPINE","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.176,"smiles":"CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016227987","spectrum_index":15550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Yohimbine","exact_mass":354.195,"inchikey":"BLGXFZZNTVWLAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.203,"smiles":"COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21","spectrum_id":"CCMSLIB00016227988","spectrum_index":15551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XL388","exact_mass":455.132,"inchikey":"LNFBAYSBVQBKFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.14,"smiles":"Cc1c(C(=O)N2CCOc3c(cc(-c4cnc(N)cc4)cc3)C2)ccc(S(C)(=O)=O)c1F","spectrum_id":"CCMSLIB00016227989","spectrum_index":15552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"diosmin","exact_mass":608.173,"inchikey":"GZSOSUNBTXMUFQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.181,"smiles":"COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1","spectrum_id":"CCMSLIB00016227990","spectrum_index":15553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"epalrestat","exact_mass":319.033,"inchikey":"CHNUOJQWGUIOLD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.041,"smiles":"CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O","spectrum_id":"CCMSLIB00016227991","spectrum_index":15554},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"racemic-Timolol","exact_mass":316.155,"inchikey":"BLJRIMJGRPQVNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.145,"smiles":"CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1","spectrum_id":"CCMSLIB00016227992","spectrum_index":15555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"racemic-Timolol","exact_mass":316.155,"inchikey":"BLJRIMJGRPQVNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.163,"smiles":"CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1","spectrum_id":"CCMSLIB00016227993","spectrum_index":15556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14248283","exact_mass":446.212,"inchikey":"QXBUGSZZZTVKDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.22,"smiles":"Cc1ccnn1-c1c(O)ccc(CN2CCC3(C=CC(=O)N3c3cc(F)ccc3)CC2C)c1","spectrum_id":"CCMSLIB00016227994","spectrum_index":15557},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14248283","exact_mass":446.212,"inchikey":"QXBUGSZZZTVKDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.201,"smiles":"Cc1ccnn1-c1c(O)ccc(CN2CCC3(C=CC(=O)N3c3cc(F)ccc3)CC2C)c1","spectrum_id":"CCMSLIB00016227995","spectrum_index":15558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GNE-0877","exact_mass":339.143,"inchikey":"ZPPUMAMZIMPJGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.15,"smiles":"CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F","spectrum_id":"CCMSLIB00016227996","spectrum_index":15559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Genaconazole","exact_mass":331.081,"inchikey":"HFGZFHCWKKQGIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.089,"smiles":"CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016227997","spectrum_index":15560},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maraviroc","exact_mass":513.328,"inchikey":"GSNHKUDZZFZSJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.318,"smiles":"Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016227998","spectrum_index":15561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enpatoran","exact_mass":320.124,"inchikey":"BJXYHBKEQFQVES-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.132,"smiles":"N#Cc1c2ncccc2c(N2CC(N)CC(C(F)(F)F)C2)cc1","spectrum_id":"CCMSLIB00016227999","spectrum_index":15562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FF-10101","exact_mass":530.313,"inchikey":"HJFSVYUFOXAVAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.321,"smiles":"CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C","spectrum_id":"CCMSLIB00016228000","spectrum_index":15563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clobetasol","exact_mass":410.166,"inchikey":"FCSHDIVRCWTZOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.174,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl","spectrum_id":"CCMSLIB00016228001","spectrum_index":15564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluvastatin","exact_mass":411.185,"inchikey":"FJLGEFLZQAZZCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.193,"smiles":"CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016228002","spectrum_index":15565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GPR30 Agonist, G-1","exact_mass":411.047,"inchikey":"VHSVKVWHYFBIFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.055,"smiles":"CC(=O)c1cc2c(cc1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21","spectrum_id":"CCMSLIB00016228003","spectrum_index":15566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121808-24-0","exact_mass":333.267,"inchikey":"SRKIBXBMSGIQFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.275,"smiles":"CC(C)CCCC(C)Cc1ccc(C(C)CC(=O)NCCO)cc1","spectrum_id":"CCMSLIB00016228004","spectrum_index":15567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATROPINE","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.176,"smiles":"CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016228006","spectrum_index":15568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Yohimbine","exact_mass":354.195,"inchikey":"BLGXFZZNTVWLAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.203,"smiles":"COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21","spectrum_id":"CCMSLIB00016228007","spectrum_index":15569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XL388","exact_mass":455.132,"inchikey":"LNFBAYSBVQBKFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.14,"smiles":"Cc1c(C(=O)N2CCOc3c(cc(-c4cnc(N)cc4)cc3)C2)ccc(S(C)(=O)=O)c1F","spectrum_id":"CCMSLIB00016228008","spectrum_index":15570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Genaconazole","exact_mass":331.081,"inchikey":"HFGZFHCWKKQGIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.088,"smiles":"CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016228009","spectrum_index":15571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"racemic-Timolol","exact_mass":316.157,"inchikey":"BLJRIMJGRPQVNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.165,"smiles":"CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1","spectrum_id":"CCMSLIB00016228010","spectrum_index":15572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14248283","exact_mass":446.212,"inchikey":"QXBUGSZZZTVKDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.22,"smiles":"Cc1ccnn1-c1c(O)ccc(CN2CCC3(C=CC(=O)N3c3cc(F)ccc3)CC2C)c1","spectrum_id":"CCMSLIB00016228011","spectrum_index":15573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GNE-0877","exact_mass":339.142,"inchikey":"ZPPUMAMZIMPJGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.15,"smiles":"CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F","spectrum_id":"CCMSLIB00016228012","spectrum_index":15574},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maraviroc","exact_mass":513.327,"inchikey":"GSNHKUDZZFZSJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.317,"smiles":"Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016228013","spectrum_index":15575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FF-10101","exact_mass":530.312,"inchikey":"HJFSVYUFOXAVAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.319,"smiles":"CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C","spectrum_id":"CCMSLIB00016228014","spectrum_index":15576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clobetasol","exact_mass":410.166,"inchikey":"FCSHDIVRCWTZOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.174,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl","spectrum_id":"CCMSLIB00016228015","spectrum_index":15577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GPR30 Agonist, G-1","exact_mass":411.047,"inchikey":"VHSVKVWHYFBIFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.055,"smiles":"CC(=O)c1cc2c(cc1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21","spectrum_id":"CCMSLIB00016228016","spectrum_index":15578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121808-24-0","exact_mass":333.267,"inchikey":"SRKIBXBMSGIQFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.275,"smiles":"CC(C)CCCC(C)Cc1ccc(C(C)CC(=O)NCCO)cc1","spectrum_id":"CCMSLIB00016228017","spectrum_index":15579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATROPINE","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.176,"smiles":"CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016228018","spectrum_index":15580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Yohimbine","exact_mass":354.195,"inchikey":"BLGXFZZNTVWLAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.202,"smiles":"COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21","spectrum_id":"CCMSLIB00016228019","spectrum_index":15581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Genaconazole","exact_mass":331.081,"inchikey":"HFGZFHCWKKQGIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.088,"smiles":"CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016228020","spectrum_index":15582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"racemic-Timolol","exact_mass":316.157,"inchikey":"BLJRIMJGRPQVNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.165,"smiles":"CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1","spectrum_id":"CCMSLIB00016228021","spectrum_index":15583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14248283","exact_mass":446.212,"inchikey":"QXBUGSZZZTVKDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.22,"smiles":"Cc1ccnn1-c1c(O)ccc(CN2CCC3(C=CC(=O)N3c3cc(F)ccc3)CC2C)c1","spectrum_id":"CCMSLIB00016228022","spectrum_index":15584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XL388","exact_mass":455.132,"inchikey":"LNFBAYSBVQBKFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.14,"smiles":"Cc1c(C(=O)N2CCOc3c(cc(-c4cnc(N)cc4)cc3)C2)ccc(S(C)(=O)=O)c1F","spectrum_id":"CCMSLIB00016228023","spectrum_index":15585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GNE-0877","exact_mass":339.142,"inchikey":"ZPPUMAMZIMPJGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.15,"smiles":"CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F","spectrum_id":"CCMSLIB00016228024","spectrum_index":15586},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maraviroc","exact_mass":513.328,"inchikey":"GSNHKUDZZFZSJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.317,"smiles":"Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016228025","spectrum_index":15587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clobetasol","exact_mass":410.165,"inchikey":"FCSHDIVRCWTZOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.173,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl","spectrum_id":"CCMSLIB00016228026","spectrum_index":15588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GPR30 Agonist, G-1","exact_mass":411.047,"inchikey":"VHSVKVWHYFBIFJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.055,"smiles":"CC(=O)c1cc2c(cc1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21","spectrum_id":"CCMSLIB00016228027","spectrum_index":15589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"121808-24-0","exact_mass":333.267,"inchikey":"SRKIBXBMSGIQFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.275,"smiles":"CC(C)CCCC(C)Cc1ccc(C(C)CC(=O)NCCO)cc1","spectrum_id":"CCMSLIB00016228028","spectrum_index":15590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Val-Tyr","exact_mass":280.142,"inchikey":"VEYJKJORLPYVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.15,"smiles":"CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016228029","spectrum_index":15591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIGULDIPINE","exact_mass":609.284,"inchikey":"SVJMLYUFVDMUHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.292,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016228030","spectrum_index":15592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"scopolamine","exact_mass":303.147,"inchikey":"STECJAGHUSJQJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12","spectrum_id":"CCMSLIB00016228031","spectrum_index":15593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATROPINE","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.176,"smiles":"CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016228032","spectrum_index":15594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxorubicin","exact_mass":543.174,"inchikey":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.182,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016228033","spectrum_index":15595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB30865","exact_mass":515.096,"inchikey":"SHNBLWMBWXIKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.104,"smiles":"C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016228034","spectrum_index":15596},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB30865","exact_mass":515.096,"inchikey":"SHNBLWMBWXIKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.086,"smiles":"C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016228035","spectrum_index":15597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WB-4101","exact_mass":345.159,"inchikey":"GYSZUJHYXCZAKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.166,"smiles":"COc1c(OCCNCC2COc3ccccc3O2)c(OC)ccc1","spectrum_id":"CCMSLIB00016228037","spectrum_index":15598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levomepromazine","exact_mass":328.161,"inchikey":"VRQVVMDWGGWHTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.169,"smiles":"COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C","spectrum_id":"CCMSLIB00016228038","spectrum_index":15599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane","exact_mass":307.194,"inchikey":"GIJXKZJWITVLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.202,"smiles":"CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2","spectrum_id":"CCMSLIB00016228039","spectrum_index":15600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lexanopadol","exact_mass":364.195,"inchikey":"AMXGKMSRYLZAEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.203,"smiles":"CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2","spectrum_id":"CCMSLIB00016228040","spectrum_index":15601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ensitrelvir","exact_mass":531.115,"inchikey":"QMPBBNUOBOFBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.123,"smiles":"Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1","spectrum_id":"CCMSLIB00016228042","spectrum_index":15602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"testosterone","exact_mass":288.209,"inchikey":"MUMGGOZAMZWBJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12","spectrum_id":"CCMSLIB00016228043","spectrum_index":15603},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AHU-377(Sacubitril)","exact_mass":411.204,"inchikey":"PYNXFZCZUAOOQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.194,"smiles":"CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016228044","spectrum_index":15604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AHU-377(Sacubitril)","exact_mass":411.204,"inchikey":"PYNXFZCZUAOOQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.212,"smiles":"CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016228045","spectrum_index":15605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-070 free base","exact_mass":385.241,"inchikey":"SETMAZMOXYOEJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.249,"smiles":"CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1","spectrum_id":"CCMSLIB00016228046","spectrum_index":15606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS027475280","exact_mass":346.136,"inchikey":"PCRHYLURIWMQSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.143,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016228047","spectrum_index":15607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Netoglitazone","exact_mass":381.083,"inchikey":"PKWDZWYVIHVNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.091,"smiles":"O=C1NC(=O)C(Cc2cc3c(cc2)cc(OCc2ccccc2F)cc3)S1","spectrum_id":"CCMSLIB00016228048","spectrum_index":15608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Medroxyprogesterone acetate","exact_mass":386.246,"inchikey":"PSGAAPLEWMOORI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.254,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016228049","spectrum_index":15609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDDO-Im","exact_mass":541.331,"inchikey":"ITFBYYCNYVFPKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.339,"smiles":"CC1(C)CCC2(C(=O)n3ccnc3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016228050","spectrum_index":15610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"scopolamine","exact_mass":303.148,"inchikey":"STECJAGHUSJQJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12","spectrum_id":"CCMSLIB00016228051","spectrum_index":15611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATROPINE","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.176,"smiles":"CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016228052","spectrum_index":15612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB30865","exact_mass":515.095,"inchikey":"SHNBLWMBWXIKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.103,"smiles":"C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016228053","spectrum_index":15613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levomepromazine","exact_mass":328.161,"inchikey":"VRQVVMDWGGWHTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.169,"smiles":"COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C","spectrum_id":"CCMSLIB00016228054","spectrum_index":15614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIGULDIPINE","exact_mass":609.284,"inchikey":"SVJMLYUFVDMUHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.292,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016228055","spectrum_index":15615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Val-Tyr","exact_mass":280.142,"inchikey":"VEYJKJORLPYVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.15,"smiles":"CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016228057","spectrum_index":15616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxorubicin","exact_mass":543.174,"inchikey":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.181,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016228058","spectrum_index":15617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1802632-22-9","exact_mass":431.213,"inchikey":"ISQAPFMBJFZOLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.22,"smiles":"CC(C)(C)Oc1c(O)ccc(CCC(C)(C)N2Cc3c(cc(S(C)(=O)=O)cc3)C2)c1","spectrum_id":"CCMSLIB00016228059","spectrum_index":15618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WB-4101","exact_mass":345.158,"inchikey":"GYSZUJHYXCZAKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.166,"smiles":"COc1c(OCCNCC2COc3ccccc3O2)c(OC)ccc1","spectrum_id":"CCMSLIB00016228060","spectrum_index":15619},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ensitrelvir","exact_mass":531.114,"inchikey":"QMPBBNUOBOFBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.104,"smiles":"Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1","spectrum_id":"CCMSLIB00016228061","spectrum_index":15620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ensitrelvir","exact_mass":531.114,"inchikey":"QMPBBNUOBOFBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.122,"smiles":"Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1","spectrum_id":"CCMSLIB00016228062","spectrum_index":15621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"testosterone","exact_mass":288.209,"inchikey":"MUMGGOZAMZWBJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12","spectrum_id":"CCMSLIB00016228063","spectrum_index":15622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AHU-377(Sacubitril)","exact_mass":411.204,"inchikey":"PYNXFZCZUAOOQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.212,"smiles":"CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016228064","spectrum_index":15623},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AHU-377(Sacubitril)","exact_mass":411.204,"inchikey":"PYNXFZCZUAOOQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.194,"smiles":"CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016228065","spectrum_index":15624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-070 free base","exact_mass":385.241,"inchikey":"SETMAZMOXYOEJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.249,"smiles":"CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1","spectrum_id":"CCMSLIB00016228066","spectrum_index":15625},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS027475280","exact_mass":346.135,"inchikey":"PCRHYLURIWMQSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.125,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016228067","spectrum_index":15626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS027475280","exact_mass":346.135,"inchikey":"PCRHYLURIWMQSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.143,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016228068","spectrum_index":15627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Netoglitazone","exact_mass":381.084,"inchikey":"PKWDZWYVIHVNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.091,"smiles":"O=C1NC(=O)C(Cc2cc3c(cc2)cc(OCc2ccccc2F)cc3)S1","spectrum_id":"CCMSLIB00016228069","spectrum_index":15628},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Medroxyprogesterone acetate","exact_mass":386.246,"inchikey":"PSGAAPLEWMOORI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.236,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016228070","spectrum_index":15629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Medroxyprogesterone acetate","exact_mass":386.246,"inchikey":"PSGAAPLEWMOORI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.254,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016228071","spectrum_index":15630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDDO-Im","exact_mass":541.33,"inchikey":"ITFBYYCNYVFPKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.338,"smiles":"CC1(C)CCC2(C(=O)n3ccnc3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016228072","spectrum_index":15631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Val-Tyr","exact_mass":280.142,"inchikey":"VEYJKJORLPYVLO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.15,"smiles":"CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00016228073","spectrum_index":15632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"scopolamine","exact_mass":303.147,"inchikey":"STECJAGHUSJQJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155,"smiles":"CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12","spectrum_id":"CCMSLIB00016228074","spectrum_index":15633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ATROPINE","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.176,"smiles":"CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2","spectrum_id":"CCMSLIB00016228075","spectrum_index":15634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CB30865","exact_mass":515.095,"inchikey":"SHNBLWMBWXIKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.103,"smiles":"C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1","spectrum_id":"CCMSLIB00016228076","spectrum_index":15635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Levomepromazine","exact_mass":328.161,"inchikey":"VRQVVMDWGGWHTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.169,"smiles":"COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C","spectrum_id":"CCMSLIB00016228077","spectrum_index":15636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NIGULDIPINE","exact_mass":609.284,"inchikey":"SVJMLYUFVDMUHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.291,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016228078","spectrum_index":15637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Netoglitazone","exact_mass":381.084,"inchikey":"PKWDZWYVIHVNKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.092,"smiles":"O=C1NC(=O)C(Cc2cc3c(cc2)cc(OCc2ccccc2F)cc3)S1","spectrum_id":"CCMSLIB00016228079","spectrum_index":15638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDDO-Im","exact_mass":541.33,"inchikey":"ITFBYYCNYVFPKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.338,"smiles":"CC1(C)CCC2(C(=O)n3ccnc3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1","spectrum_id":"CCMSLIB00016228080","spectrum_index":15639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxorubicin","exact_mass":543.174,"inchikey":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.182,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016228081","spectrum_index":15640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1802632-22-9","exact_mass":431.213,"inchikey":"ISQAPFMBJFZOLG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.221,"smiles":"CC(C)(C)Oc1c(O)ccc(CCC(C)(C)N2Cc3c(cc(S(C)(=O)=O)cc3)C2)c1","spectrum_id":"CCMSLIB00016228082","spectrum_index":15641},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WB-4101","exact_mass":345.158,"inchikey":"GYSZUJHYXCZAKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.147,"smiles":"COc1c(OCCNCC2COc3ccccc3O2)c(OC)ccc1","spectrum_id":"CCMSLIB00016228083","spectrum_index":15642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"WB-4101","exact_mass":345.158,"inchikey":"GYSZUJHYXCZAKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.165,"smiles":"COc1c(OCCNCC2COc3ccccc3O2)c(OC)ccc1","spectrum_id":"CCMSLIB00016228085","spectrum_index":15643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ensitrelvir","exact_mass":531.115,"inchikey":"QMPBBNUOBOFBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.122,"smiles":"Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1","spectrum_id":"CCMSLIB00016228086","spectrum_index":15644},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ensitrelvir","exact_mass":531.114,"inchikey":"QMPBBNUOBOFBFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.104,"smiles":"Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1","spectrum_id":"CCMSLIB00016228087","spectrum_index":15645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"testosterone","exact_mass":288.209,"inchikey":"MUMGGOZAMZWBJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12","spectrum_id":"CCMSLIB00016228088","spectrum_index":15646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-070 free base","exact_mass":385.241,"inchikey":"SETMAZMOXYOEJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.249,"smiles":"CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1","spectrum_id":"CCMSLIB00016228089","spectrum_index":15647},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AHU-377(Sacubitril)","exact_mass":411.205,"inchikey":"PYNXFZCZUAOOQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.194,"smiles":"CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016228090","spectrum_index":15648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AHU-377(Sacubitril)","exact_mass":411.205,"inchikey":"PYNXFZCZUAOOQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.212,"smiles":"CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00016228091","spectrum_index":15649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS027475280","exact_mass":346.135,"inchikey":"PCRHYLURIWMQSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.143,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016228092","spectrum_index":15650},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS027475280","exact_mass":346.135,"inchikey":"PCRHYLURIWMQSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.125,"smiles":"Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1","spectrum_id":"CCMSLIB00016228093","spectrum_index":15651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Medroxyprogesterone acetate","exact_mass":386.246,"inchikey":"PSGAAPLEWMOORI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.254,"smiles":"CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C","spectrum_id":"CCMSLIB00016228094","spectrum_index":15652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aspartame","exact_mass":294.123,"inchikey":"IAOZJIPTCAWIRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.131,"smiles":"COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O","spectrum_id":"CCMSLIB00016228095","spectrum_index":15653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinine","exact_mass":324.184,"inchikey":"LOUPRKONTZGTKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.192,"smiles":"C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1","spectrum_id":"CCMSLIB00016228096","spectrum_index":15654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nalmefene","exact_mass":339.184,"inchikey":"WJBLNOPPDWQMCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.192,"smiles":"C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016228097","spectrum_index":15655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MEBROFENIN","exact_mass":386.048,"inchikey":"MHPZZZZLAQGTHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.055,"smiles":"Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1","spectrum_id":"CCMSLIB00016228098","spectrum_index":15656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolterodine","exact_mass":325.241,"inchikey":"OOGJQPCLVADCPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.249,"smiles":"Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1","spectrum_id":"CCMSLIB00016228099","spectrum_index":15657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Esculin","exact_mass":340.079,"inchikey":"XHCADAYNFIFUHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.087,"smiles":"O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1","spectrum_id":"CCMSLIB00016228100","spectrum_index":15658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bisegliptin","exact_mass":351.196,"inchikey":"AKFNKZFJBFQFAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.204,"smiles":"CCOC(=O)C12CCC(NCC(=O)N3CC(F)CC3C#N)(CC1)CC2","spectrum_id":"CCMSLIB00016228101","spectrum_index":15659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Volinanserin","exact_mass":373.206,"inchikey":"HXTGXYRHXAGCFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.214,"smiles":"COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC","spectrum_id":"CCMSLIB00016228102","spectrum_index":15660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ripisartan","exact_mass":426.192,"inchikey":"OLJAPHMBAMBVKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.2,"smiles":"CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1","spectrum_id":"CCMSLIB00016228103","spectrum_index":15661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SOFOSBUVIR","exact_mass":529.163,"inchikey":"TTZHDVOVKQGIBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.171,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228104","spectrum_index":15662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mefloquine","exact_mass":378.117,"inchikey":"XEEQGYMUWCZPDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.125,"smiles":"OC(c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)C1CCCCN1","spectrum_id":"CCMSLIB00016228105","spectrum_index":15663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.199,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.207,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016228106","spectrum_index":15664},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.199,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.163,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016228107","spectrum_index":15665},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.199,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.189,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016228108","spectrum_index":15666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nandrolone","exact_mass":274.194,"inchikey":"NPAGDVCDWIYMMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.201,"smiles":"CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O","spectrum_id":"CCMSLIB00016228109","spectrum_index":15667},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.114,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.104,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016228110","spectrum_index":15668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.114,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.122,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016228111","spectrum_index":15669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-85-8501 Racemate","exact_mass":474.097,"inchikey":"YAJWYFPMASPAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.105,"smiles":"CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016228112","spectrum_index":15670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aspartame","exact_mass":294.122,"inchikey":"IAOZJIPTCAWIRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.13,"smiles":"COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O","spectrum_id":"CCMSLIB00016228113","spectrum_index":15671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nalmefene","exact_mass":339.184,"inchikey":"WJBLNOPPDWQMCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.192,"smiles":"C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016228114","spectrum_index":15672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolterodine","exact_mass":325.241,"inchikey":"OOGJQPCLVADCPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.249,"smiles":"Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1","spectrum_id":"CCMSLIB00016228115","spectrum_index":15673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BAY-85-8501 Racemate","exact_mass":474.097,"inchikey":"YAJWYFPMASPAMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.105,"smiles":"CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016228116","spectrum_index":15674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Esculin","exact_mass":340.079,"inchikey":"XHCADAYNFIFUHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.087,"smiles":"O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1","spectrum_id":"CCMSLIB00016228117","spectrum_index":15675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinine","exact_mass":324.184,"inchikey":"LOUPRKONTZGTKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.192,"smiles":"C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1","spectrum_id":"CCMSLIB00016228118","spectrum_index":15676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Volinanserin","exact_mass":373.206,"inchikey":"HXTGXYRHXAGCFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.214,"smiles":"COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC","spectrum_id":"CCMSLIB00016228119","spectrum_index":15677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ripisartan","exact_mass":426.191,"inchikey":"OLJAPHMBAMBVKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.199,"smiles":"CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1","spectrum_id":"CCMSLIB00016228121","spectrum_index":15678},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SOFOSBUVIR","exact_mass":529.162,"inchikey":"TTZHDVOVKQGIBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.152,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228122","spectrum_index":15679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SOFOSBUVIR","exact_mass":529.162,"inchikey":"TTZHDVOVKQGIBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.17,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228123","spectrum_index":15680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.199,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.207,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016228124","spectrum_index":15681},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.199,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.189,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016228125","spectrum_index":15682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mefloquine","exact_mass":378.118,"inchikey":"XEEQGYMUWCZPDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.125,"smiles":"OC(c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)C1CCCCN1","spectrum_id":"CCMSLIB00016228127","spectrum_index":15683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nandrolone","exact_mass":274.193,"inchikey":"NPAGDVCDWIYMMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.201,"smiles":"CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O","spectrum_id":"CCMSLIB00016228128","spectrum_index":15684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.114,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.122,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016228129","spectrum_index":15685},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.114,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.104,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016228130","spectrum_index":15686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Quinine","exact_mass":324.184,"inchikey":"LOUPRKONTZGTKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.192,"smiles":"C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1","spectrum_id":"CCMSLIB00016228131","spectrum_index":15687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aspartame","exact_mass":294.121,"inchikey":"IAOZJIPTCAWIRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.129,"smiles":"COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O","spectrum_id":"CCMSLIB00016228132","spectrum_index":15688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nalmefene","exact_mass":339.184,"inchikey":"WJBLNOPPDWQMCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.192,"smiles":"C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1","spectrum_id":"CCMSLIB00016228133","spectrum_index":15689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tolterodine","exact_mass":325.241,"inchikey":"OOGJQPCLVADCPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.249,"smiles":"Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1","spectrum_id":"CCMSLIB00016228134","spectrum_index":15690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Esculin","exact_mass":340.079,"inchikey":"XHCADAYNFIFUHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.087,"smiles":"O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1","spectrum_id":"CCMSLIB00016228135","spectrum_index":15691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Volinanserin","exact_mass":373.206,"inchikey":"HXTGXYRHXAGCFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.214,"smiles":"COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC","spectrum_id":"CCMSLIB00016228136","spectrum_index":15692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ripisartan","exact_mass":426.191,"inchikey":"OLJAPHMBAMBVKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.199,"smiles":"CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1","spectrum_id":"CCMSLIB00016228137","spectrum_index":15693},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ripisartan","exact_mass":426.191,"inchikey":"OLJAPHMBAMBVKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.181,"smiles":"CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1","spectrum_id":"CCMSLIB00016228138","spectrum_index":15694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SOFOSBUVIR","exact_mass":529.162,"inchikey":"TTZHDVOVKQGIBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.17,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228139","spectrum_index":15695},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SOFOSBUVIR","exact_mass":529.162,"inchikey":"TTZHDVOVKQGIBA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.152,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228140","spectrum_index":15696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mefloquine","exact_mass":378.117,"inchikey":"XEEQGYMUWCZPDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.125,"smiles":"OC(c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)C1CCCCN1","spectrum_id":"CCMSLIB00016228141","spectrum_index":15697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.199,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.207,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016228143","spectrum_index":15698},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.199,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.189,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016228144","spectrum_index":15699},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oprozomib","exact_mass":532.199,"inchikey":"SWZXEVABPLUDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.163,"smiles":"COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1","spectrum_id":"CCMSLIB00016228145","spectrum_index":15700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nandrolone","exact_mass":274.193,"inchikey":"NPAGDVCDWIYMMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.201,"smiles":"CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O","spectrum_id":"CCMSLIB00016228146","spectrum_index":15701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tasquinimod","exact_mass":406.114,"inchikey":"ONDYALNGTUAJDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.122,"smiles":"COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1","spectrum_id":"CCMSLIB00016228147","spectrum_index":15702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bergenin","exact_mass":328.079,"inchikey":"YWJXCIXBAKGUKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.087,"smiles":"COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O","spectrum_id":"CCMSLIB00016228149","spectrum_index":15703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritodrine","exact_mass":287.152,"inchikey":"IOVGROKTTNBUGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016228150","spectrum_index":15704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DX-52-1","exact_mass":357.169,"inchikey":"YGWHMSNGVVTUIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.177,"smiles":"COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C","spectrum_id":"CCMSLIB00016228152","spectrum_index":15705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phlorizine","exact_mass":436.137,"inchikey":"IOUVKUPGCMBWBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.145,"smiles":"O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016228153","spectrum_index":15706},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phlorizine","exact_mass":436.137,"inchikey":"IOUVKUPGCMBWBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.127,"smiles":"O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016228155","spectrum_index":15707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"roscovitine","exact_mass":354.218,"inchikey":"BTIHMVBBUGXLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.225,"smiles":"CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1","spectrum_id":"CCMSLIB00016228156","spectrum_index":15708},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"daunorubicin","exact_mass":527.179,"inchikey":"STQGQHZAVUOBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.169,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016228157","spectrum_index":15709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"daunorubicin","exact_mass":527.179,"inchikey":"STQGQHZAVUOBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.187,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016228158","spectrum_index":15710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Araprofen","exact_mass":285.1,"inchikey":"YYPDYJQOBSZWHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.108,"smiles":"CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016228159","spectrum_index":15711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1257628-77-5","exact_mass":532.219,"inchikey":"TZKBVRDEOITLRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.227,"smiles":"Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1","spectrum_id":"CCMSLIB00016228160","spectrum_index":15712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.171,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016228161","spectrum_index":15713},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.153,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016228162","spectrum_index":15714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ispinesib","exact_mass":516.229,"inchikey":"QJZRFPJCWMNVAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.237,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016228163","spectrum_index":15715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiglitazone","exact_mass":357.115,"inchikey":"YASAKCUCGLMORW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.123,"smiles":"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016228164","spectrum_index":15716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tezampanel","exact_mass":279.17,"inchikey":"ZXFRFPSZAKNPQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.178,"smiles":"O=C(O)C1CC2CC(CCc3n[nH]nn3)CCC2CN1","spectrum_id":"CCMSLIB00016228165","spectrum_index":15717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bergenin","exact_mass":328.079,"inchikey":"YWJXCIXBAKGUKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.087,"smiles":"COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O","spectrum_id":"CCMSLIB00016228166","spectrum_index":15718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritodrine","exact_mass":287.152,"inchikey":"IOVGROKTTNBUGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016228167","spectrum_index":15719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DX-52-1","exact_mass":357.169,"inchikey":"YGWHMSNGVVTUIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.177,"smiles":"COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C","spectrum_id":"CCMSLIB00016228168","spectrum_index":15720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"roscovitine","exact_mass":354.218,"inchikey":"BTIHMVBBUGXLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.226,"smiles":"CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1","spectrum_id":"CCMSLIB00016228169","spectrum_index":15721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"daunorubicin","exact_mass":527.18,"inchikey":"STQGQHZAVUOBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.188,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016228170","spectrum_index":15722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Araprofen","exact_mass":285.1,"inchikey":"YYPDYJQOBSZWHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.108,"smiles":"CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016228171","spectrum_index":15723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1257628-77-5","exact_mass":532.22,"inchikey":"TZKBVRDEOITLRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.228,"smiles":"Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1","spectrum_id":"CCMSLIB00016228172","spectrum_index":15724},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.153,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016228173","spectrum_index":15725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.171,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016228174","spectrum_index":15726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ispinesib","exact_mass":516.23,"inchikey":"QJZRFPJCWMNVAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.238,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016228175","spectrum_index":15727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tezampanel","exact_mass":279.17,"inchikey":"ZXFRFPSZAKNPQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.178,"smiles":"O=C(O)C1CC2CC(CCc3n[nH]nn3)CCC2CN1","spectrum_id":"CCMSLIB00016228176","spectrum_index":15728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"rosiglitazone","exact_mass":357.115,"inchikey":"YASAKCUCGLMORW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.123,"smiles":"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016228177","spectrum_index":15729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bergenin","exact_mass":328.079,"inchikey":"YWJXCIXBAKGUKZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.087,"smiles":"COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O","spectrum_id":"CCMSLIB00016228178","spectrum_index":15730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritodrine","exact_mass":287.152,"inchikey":"IOVGROKTTNBUGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.16,"smiles":"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016228179","spectrum_index":15731},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ritodrine","exact_mass":287.152,"inchikey":"IOVGROKTTNBUGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.149,"smiles":"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1","spectrum_id":"CCMSLIB00016228180","spectrum_index":15732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DX-52-1","exact_mass":357.169,"inchikey":"YGWHMSNGVVTUIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.177,"smiles":"COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C","spectrum_id":"CCMSLIB00016228181","spectrum_index":15733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"roscovitine","exact_mass":354.217,"inchikey":"BTIHMVBBUGXLCJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.225,"smiles":"CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1","spectrum_id":"CCMSLIB00016228182","spectrum_index":15734},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"daunorubicin","exact_mass":527.178,"inchikey":"STQGQHZAVUOBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.168,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016228183","spectrum_index":15735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"daunorubicin","exact_mass":527.179,"inchikey":"STQGQHZAVUOBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.187,"smiles":"COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O","spectrum_id":"CCMSLIB00016228184","spectrum_index":15736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Araprofen","exact_mass":285.1,"inchikey":"YYPDYJQOBSZWHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.108,"smiles":"CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016228185","spectrum_index":15737},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Araprofen","exact_mass":285.1,"inchikey":"YYPDYJQOBSZWHX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.097,"smiles":"CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1","spectrum_id":"CCMSLIB00016228186","spectrum_index":15738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1257628-77-5","exact_mass":532.22,"inchikey":"TZKBVRDEOITLRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.228,"smiles":"Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1","spectrum_id":"CCMSLIB00016228187","spectrum_index":15739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.17,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016228188","spectrum_index":15740},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Efaproxiral","exact_mass":341.163,"inchikey":"BNFRJXLZYUTIII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.152,"smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016228189","spectrum_index":15741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ispinesib","exact_mass":516.23,"inchikey":"QJZRFPJCWMNVAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.238,"smiles":"Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1","spectrum_id":"CCMSLIB00016228190","spectrum_index":15742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":315.073,"inchikey":"IMAMTECZRBMXGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.081,"smiles":"Nc1nc(=O)c2c([nH]1)n(CC1(OCP(=O)(O)O)CC1)cn2","spectrum_id":"CCMSLIB00016228191","spectrum_index":15743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroxychloroquine","exact_mass":335.176,"inchikey":"XXSMGPRMXLTPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.184,"smiles":"CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016228192","spectrum_index":15744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMETINE","exact_mass":480.3,"inchikey":"AUVVAXYIELKVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.307,"smiles":"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21","spectrum_id":"CCMSLIB00016228193","spectrum_index":15745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PB-28","exact_mass":370.299,"inchikey":"PHRCDWVPTULQMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.307,"smiles":"COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1","spectrum_id":"CCMSLIB00016228194","spectrum_index":15746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"raloxifene","exact_mass":473.167,"inchikey":"GZUITABIAKMVPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.174,"smiles":"O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016228195","spectrum_index":15747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2213264","exact_mass":420.151,"inchikey":"UURYBBLKQRCVQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.159,"smiles":"Cc1ccc(-n2c(-c3cccs3)nc3c2cc(OCCCCCC(=O)O)cc3)cc1","spectrum_id":"CCMSLIB00016228196","spectrum_index":15748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halazepam","exact_mass":352.059,"inchikey":"WYCLKVQLVUQKNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.067,"smiles":"O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC(F)(F)F","spectrum_id":"CCMSLIB00016228197","spectrum_index":15749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(-)-Epigallocatechin gallate","exact_mass":458.085,"inchikey":"WMBWREPUVVBILR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.093,"smiles":"O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1","spectrum_id":"CCMSLIB00016228198","spectrum_index":15750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":352.139,"inchikey":"ZITHQKXESSEFHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.146,"smiles":"CNc1nc(=O)n(C2(C#N)OC(COC(=O)C(C)C)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016228199","spectrum_index":15751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lanraplenib","exact_mass":443.218,"inchikey":"XCIGZBVOUQVIPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.226,"smiles":"Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1","spectrum_id":"CCMSLIB00016228200","spectrum_index":15752},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milveterol","exact_mass":435.216,"inchikey":"BMKINZUHKYLSKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.206,"smiles":"O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016228201","spectrum_index":15753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milveterol","exact_mass":435.216,"inchikey":"BMKINZUHKYLSKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.224,"smiles":"O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016228202","spectrum_index":15754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":361.175,"inchikey":"JHHJZTNVVDMCHH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.183,"smiles":"C=C1C(COC(=O)C(C)(C)C)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228204","spectrum_index":15755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-220","exact_mass":552.287,"inchikey":"ASSJTMUEFHUKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.295,"smiles":"CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1","spectrum_id":"CCMSLIB00016228205","spectrum_index":15756},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.21,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.2,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016228206","spectrum_index":15757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.21,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.218,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016228207","spectrum_index":15758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abediterol","exact_mass":460.217,"inchikey":"SFYAXIFVXBKRPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.225,"smiles":"O=c1ccc2c(C(O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1","spectrum_id":"CCMSLIB00016228208","spectrum_index":15759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CK1-IN-2","exact_mass":309.092,"inchikey":"XISSYJGQGSMWHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.1,"smiles":"Cn1cc(-c2c3C(=O)OCc3ncc2)c(-c2ccc(F)cc2)n1","spectrum_id":"CCMSLIB00016228209","spectrum_index":15760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1262770-73-9","exact_mass":339.152,"inchikey":"DGRJOOOHPBSAHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.16,"smiles":"CC(C)CNc1nc(NCc2csc(-c3ccccc3)n2)ncc1","spectrum_id":"CCMSLIB00016228210","spectrum_index":15761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-0364","exact_mass":494.199,"inchikey":"HVIGNZUDBVLTLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.207,"smiles":"COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1","spectrum_id":"CCMSLIB00016228211","spectrum_index":15762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MRTX849","exact_mass":603.253,"inchikey":"PEMUGDMSUDYLHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.261,"smiles":"C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2c4c(Cl)cccc4ccc2)C3)CC1CC#N","spectrum_id":"CCMSLIB00016228212","spectrum_index":15763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":431.254,"inchikey":"FTIQZUWSBUILAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.261,"smiles":"C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228213","spectrum_index":15764},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":431.254,"inchikey":"FTIQZUWSBUILAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.243,"smiles":"C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228214","spectrum_index":15765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elvitegravir","exact_mass":447.125,"inchikey":"JUZYLCPPVHEVSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.132,"smiles":"COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C","spectrum_id":"CCMSLIB00016228215","spectrum_index":15766},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.176,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.166,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016228216","spectrum_index":15767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.176,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.184,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016228217","spectrum_index":15768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-625433","exact_mass":512.209,"inchikey":"HLQXYDHLDZTWDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.217,"smiles":"COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016228218","spectrum_index":15769},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-625433","exact_mass":512.209,"inchikey":"HLQXYDHLDZTWDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.199,"smiles":"COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016228219","spectrum_index":15770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.229,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.236,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016228220","spectrum_index":15771},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.229,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.218,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016228221","spectrum_index":15772},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tipranavir","exact_mass":602.206,"inchikey":"SUJUHGSWHZTSEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.196,"smiles":"CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1","spectrum_id":"CCMSLIB00016228222","spectrum_index":15773},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ARILDONE","exact_mass":368.176,"inchikey":"DIXRMZGIJNJUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.165,"smiles":"CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC","spectrum_id":"CCMSLIB00016228223","spectrum_index":15774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ARILDONE","exact_mass":368.176,"inchikey":"DIXRMZGIJNJUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.183,"smiles":"CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC","spectrum_id":"CCMSLIB00016228224","spectrum_index":15775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroxychloroquine","exact_mass":335.177,"inchikey":"XXSMGPRMXLTPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.184,"smiles":"CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016228225","spectrum_index":15776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMETINE","exact_mass":480.298,"inchikey":"AUVVAXYIELKVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.306,"smiles":"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21","spectrum_id":"CCMSLIB00016228226","spectrum_index":15777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PB-28","exact_mass":370.299,"inchikey":"PHRCDWVPTULQMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.306,"smiles":"COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1","spectrum_id":"CCMSLIB00016228227","spectrum_index":15778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-220","exact_mass":552.287,"inchikey":"ASSJTMUEFHUKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.295,"smiles":"CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1","spectrum_id":"CCMSLIB00016228228","spectrum_index":15779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"raloxifene","exact_mass":473.167,"inchikey":"GZUITABIAKMVPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.175,"smiles":"O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016228229","spectrum_index":15780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abediterol","exact_mass":460.217,"inchikey":"SFYAXIFVXBKRPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.225,"smiles":"O=c1ccc2c(C(O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1","spectrum_id":"CCMSLIB00016228230","spectrum_index":15781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2213264","exact_mass":420.151,"inchikey":"UURYBBLKQRCVQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.159,"smiles":"Cc1ccc(-n2c(-c3cccs3)nc3c2cc(OCCCCCC(=O)O)cc3)cc1","spectrum_id":"CCMSLIB00016228231","spectrum_index":15782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halazepam","exact_mass":352.06,"inchikey":"WYCLKVQLVUQKNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.068,"smiles":"O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC(F)(F)F","spectrum_id":"CCMSLIB00016228232","spectrum_index":15783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelarabine","exact_mass":297.107,"inchikey":"IXOXBSCIXZEQEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.115,"smiles":"COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1","spectrum_id":"CCMSLIB00016228233","spectrum_index":15784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lanraplenib","exact_mass":443.218,"inchikey":"XCIGZBVOUQVIPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.226,"smiles":"Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1","spectrum_id":"CCMSLIB00016228234","spectrum_index":15785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":352.139,"inchikey":"ZITHQKXESSEFHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.147,"smiles":"CNc1nc(=O)n(C2(C#N)OC(COC(=O)C(C)C)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016228235","spectrum_index":15786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milveterol","exact_mass":435.216,"inchikey":"BMKINZUHKYLSKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.224,"smiles":"O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016228236","spectrum_index":15787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.211,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.218,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016228239","spectrum_index":15788},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.211,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.2,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016228240","spectrum_index":15789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":417.202,"inchikey":"NDAKTCAZYIEUPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.21,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228241","spectrum_index":15790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1262770-73-9","exact_mass":339.152,"inchikey":"DGRJOOOHPBSAHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.16,"smiles":"CC(C)CNc1nc(NCc2csc(-c3ccccc3)n2)ncc1","spectrum_id":"CCMSLIB00016228242","spectrum_index":15791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-0364","exact_mass":494.2,"inchikey":"HVIGNZUDBVLTLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.208,"smiles":"COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1","spectrum_id":"CCMSLIB00016228243","spectrum_index":15792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":431.253,"inchikey":"FTIQZUWSBUILAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.261,"smiles":"C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228244","spectrum_index":15793},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":431.253,"inchikey":"FTIQZUWSBUILAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.243,"smiles":"C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228245","spectrum_index":15794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elvitegravir","exact_mass":447.125,"inchikey":"JUZYLCPPVHEVSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.133,"smiles":"COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C","spectrum_id":"CCMSLIB00016228246","spectrum_index":15795},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elvitegravir","exact_mass":447.125,"inchikey":"JUZYLCPPVHEVSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.115,"smiles":"COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C","spectrum_id":"CCMSLIB00016228247","spectrum_index":15796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.176,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.184,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016228248","spectrum_index":15797},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.176,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.166,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016228249","spectrum_index":15798},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.229,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.218,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016228250","spectrum_index":15799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.229,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.236,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016228251","spectrum_index":15800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-625433","exact_mass":512.209,"inchikey":"HLQXYDHLDZTWDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.216,"smiles":"COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016228252","spectrum_index":15801},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-625433","exact_mass":512.209,"inchikey":"HLQXYDHLDZTWDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.198,"smiles":"COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016228253","spectrum_index":15802},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ARILDONE","exact_mass":368.176,"inchikey":"DIXRMZGIJNJUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.165,"smiles":"CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC","spectrum_id":"CCMSLIB00016228254","spectrum_index":15803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ARILDONE","exact_mass":368.176,"inchikey":"DIXRMZGIJNJUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.183,"smiles":"CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC","spectrum_id":"CCMSLIB00016228255","spectrum_index":15804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydroxychloroquine","exact_mass":335.177,"inchikey":"XXSMGPRMXLTPCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.184,"smiles":"CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016228256","spectrum_index":15805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EMETINE","exact_mass":480.298,"inchikey":"AUVVAXYIELKVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.306,"smiles":"CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21","spectrum_id":"CCMSLIB00016228257","spectrum_index":15806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PB-28","exact_mass":370.298,"inchikey":"PHRCDWVPTULQMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.306,"smiles":"COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1","spectrum_id":"CCMSLIB00016228258","spectrum_index":15807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-220","exact_mass":552.287,"inchikey":"ASSJTMUEFHUKMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.295,"smiles":"CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1","spectrum_id":"CCMSLIB00016228259","spectrum_index":15808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"raloxifene","exact_mass":473.167,"inchikey":"GZUITABIAKMVPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.175,"smiles":"O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016228260","spectrum_index":15809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Abediterol","exact_mass":460.217,"inchikey":"SFYAXIFVXBKRPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.225,"smiles":"O=c1ccc2c(C(O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1","spectrum_id":"CCMSLIB00016228261","spectrum_index":15810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2213264","exact_mass":420.151,"inchikey":"UURYBBLKQRCVQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.158,"smiles":"Cc1ccc(-n2c(-c3cccs3)nc3c2cc(OCCCCCC(=O)O)cc3)cc1","spectrum_id":"CCMSLIB00016228262","spectrum_index":15811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halazepam","exact_mass":352.059,"inchikey":"WYCLKVQLVUQKNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.067,"smiles":"O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC(F)(F)F","spectrum_id":"CCMSLIB00016228263","spectrum_index":15812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nelarabine","exact_mass":297.107,"inchikey":"IXOXBSCIXZEQEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.115,"smiles":"COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1","spectrum_id":"CCMSLIB00016228264","spectrum_index":15813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lanraplenib","exact_mass":443.218,"inchikey":"XCIGZBVOUQVIPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.226,"smiles":"Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1","spectrum_id":"CCMSLIB00016228266","spectrum_index":15814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":352.139,"inchikey":"ZITHQKXESSEFHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.146,"smiles":"CNc1nc(=O)n(C2(C#N)OC(COC(=O)C(C)C)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016228267","spectrum_index":15815},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milveterol","exact_mass":435.216,"inchikey":"BMKINZUHKYLSKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.18,"smiles":"O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016228268","spectrum_index":15816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milveterol","exact_mass":435.216,"inchikey":"BMKINZUHKYLSKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.224,"smiles":"O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016228269","spectrum_index":15817},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Milveterol","exact_mass":435.216,"inchikey":"BMKINZUHKYLSKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.206,"smiles":"O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016228270","spectrum_index":15818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.21,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.217,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016228271","spectrum_index":15819},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mycophenolate mofetil","exact_mass":433.21,"inchikey":"RTGDFNSFWBGLEC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.199,"smiles":"COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C","spectrum_id":"CCMSLIB00016228272","spectrum_index":15820},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":417.202,"inchikey":"NDAKTCAZYIEUPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.191,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228273","spectrum_index":15821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1262770-73-9","exact_mass":339.152,"inchikey":"DGRJOOOHPBSAHD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.16,"smiles":"CC(C)CNc1nc(NCc2csc(-c3ccccc3)n2)ncc1","spectrum_id":"CCMSLIB00016228275","spectrum_index":15822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-0364","exact_mass":494.2,"inchikey":"HVIGNZUDBVLTLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.207,"smiles":"COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1","spectrum_id":"CCMSLIB00016228276","spectrum_index":15823},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":431.254,"inchikey":"FTIQZUWSBUILAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.243,"smiles":"C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228277","spectrum_index":15824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":431.254,"inchikey":"FTIQZUWSBUILAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.261,"smiles":"C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228278","spectrum_index":15825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elvitegravir","exact_mass":447.126,"inchikey":"JUZYLCPPVHEVSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.133,"smiles":"COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C","spectrum_id":"CCMSLIB00016228279","spectrum_index":15826},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-625433","exact_mass":512.209,"inchikey":"HLQXYDHLDZTWDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.199,"smiles":"COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016228280","spectrum_index":15827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-625433","exact_mass":512.209,"inchikey":"HLQXYDHLDZTWDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.217,"smiles":"COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1","spectrum_id":"CCMSLIB00016228281","spectrum_index":15828},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.176,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.166,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016228282","spectrum_index":15829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP6432 free acid","exact_mass":560.177,"inchikey":"UXDXPNBXKOIRKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.184,"smiles":"CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1","spectrum_id":"CCMSLIB00016228283","spectrum_index":15830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.228,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.236,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016228284","spectrum_index":15831},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lomibuvir","exact_mass":445.228,"inchikey":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.218,"smiles":"CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1","spectrum_id":"CCMSLIB00016228285","spectrum_index":15832},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tipranavir","exact_mass":602.207,"inchikey":"SUJUHGSWHZTSEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.196,"smiles":"CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1","spectrum_id":"CCMSLIB00016228286","spectrum_index":15833},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ARILDONE","exact_mass":368.175,"inchikey":"DIXRMZGIJNJUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.165,"smiles":"CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC","spectrum_id":"CCMSLIB00016228287","spectrum_index":15834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ARILDONE","exact_mass":368.175,"inchikey":"DIXRMZGIJNJUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.183,"smiles":"CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC","spectrum_id":"CCMSLIB00016228288","spectrum_index":15835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"papaverine","exact_mass":339.147,"inchikey":"XQYZDYMELSJDRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.155,"smiles":"COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1","spectrum_id":"CCMSLIB00016228289","spectrum_index":15836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TCRB","exact_mass":351.978,"inchikey":"BSDCIRGNJKZPFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.986,"smiles":"OCC1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)C(O)C1O","spectrum_id":"CCMSLIB00016228290","spectrum_index":15837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW275175X","exact_mass":395.928,"inchikey":"OOAVDXDURLPULP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.936,"smiles":"OC1COC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(O)C1O","spectrum_id":"CCMSLIB00016228291","spectrum_index":15838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":586.217,"inchikey":"LAMCUUCZBQJUEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.225,"smiles":"C#CCC(C(=O)NC(C=CC(=O)OCc1ccccn1)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O","spectrum_id":"CCMSLIB00016228292","spectrum_index":15839},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":296.112,"inchikey":"QLTBQLOIMOFKIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.102,"smiles":"CCNc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016228293","spectrum_index":15840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":373.112,"inchikey":"ZWSGDJAGORTQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.12,"smiles":"COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228295","spectrum_index":15841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5722549","exact_mass":324.061,"inchikey":"ADPHGDUUADGFSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.069,"smiles":"N#CNc1nc2cc(-n3ccc(=O)cc3)c([N+](=O)[O-])cc2[nH]c1=O","spectrum_id":"CCMSLIB00016228298","spectrum_index":15842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sitagliptin","exact_mass":407.119,"inchikey":"MFFMDFFZMYYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.126,"smiles":"NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016228299","spectrum_index":15843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":339.106,"inchikey":"HOXZADDUCAANPL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.114,"smiles":"CC(C)C(=O)OCC1OC(C#N)(n2ccc(=O)[nH]c2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228300","spectrum_index":15844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL24791029","exact_mass":330.124,"inchikey":"PBDQVDGZQVOBCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.131,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O","spectrum_id":"CCMSLIB00016228301","spectrum_index":15845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":355.175,"inchikey":"DKOGDTCWBDPBIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.183,"smiles":"CCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228302","spectrum_index":15846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":373.149,"inchikey":"MAYQXZWRAPPQLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.157,"smiles":"CCCCCOC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228303","spectrum_index":15847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IHVR-19029","exact_mass":443.335,"inchikey":"GFBNIASMQRMEDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.343,"smiles":"CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1","spectrum_id":"CCMSLIB00016228304","spectrum_index":15848},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IHVR-19029","exact_mass":443.335,"inchikey":"GFBNIASMQRMEDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.325,"smiles":"CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1","spectrum_id":"CCMSLIB00016228305","spectrum_index":15849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP8477","exact_mass":325.143,"inchikey":"PLCMZPFTMOAGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.15,"smiles":"O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cnccc2)CC1","spectrum_id":"CCMSLIB00016228306","spectrum_index":15850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivaroxaban","exact_mass":435.066,"inchikey":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.074,"smiles":"O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1","spectrum_id":"CCMSLIB00016228308","spectrum_index":15851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163018","exact_mass":530.235,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.243,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016228309","spectrum_index":15852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":396.165,"inchikey":"DOSPVMXWBRBHRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.173,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228310","spectrum_index":15853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.198,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.206,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228311","spectrum_index":15854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.214,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.221,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228314","spectrum_index":15855},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.214,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.203,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228315","spectrum_index":15856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-707035","exact_mass":410.107,"inchikey":"VNIWZCGZPBJWBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.114,"smiles":"Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O","spectrum_id":"CCMSLIB00016228316","spectrum_index":15857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.172,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.18,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016228317","spectrum_index":15858},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.172,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.162,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016228318","spectrum_index":15859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tecovirimat","exact_mass":376.104,"inchikey":"CSKDFZIMJXRJGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.111,"smiles":"O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016228319","spectrum_index":15860},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":616.184,"inchikey":"BZQQQXQMSBYJJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":639.173,"smiles":"C=C1C(COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228320","spectrum_index":15861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":616.184,"inchikey":"BZQQQXQMSBYJJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.192,"smiles":"C=C1C(COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228321","spectrum_index":15862},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":513.202,"inchikey":"ZPRIVAUSCFSMBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.192,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228322","spectrum_index":15863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":513.202,"inchikey":"ZPRIVAUSCFSMBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.21,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228323","spectrum_index":15864},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ingenol mebutate","exact_mass":430.235,"inchikey":"VDJHFHXMUKFKET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.225,"smiles":"CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C","spectrum_id":"CCMSLIB00016228324","spectrum_index":15865},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ingenol mebutate","exact_mass":430.235,"inchikey":"VDJHFHXMUKFKET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.27,"smiles":"CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C","spectrum_id":"CCMSLIB00016228325","spectrum_index":15866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.253,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228326","spectrum_index":15867},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.235,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228327","spectrum_index":15868},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.209,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228328","spectrum_index":15869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telinavir","exact_mass":604.338,"inchikey":"ZILOOGIOHVCEKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.346,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016228330","spectrum_index":15870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluphenazine enanthate","exact_mass":549.264,"inchikey":"LRWSFOSWNAQHHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.271,"smiles":"CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016228331","spectrum_index":15871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ingenol mebutate","exact_mass":430.235,"inchikey":"VDJHFHXMUKFKET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.243,"smiles":"CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C","spectrum_id":"CCMSLIB00016228332","spectrum_index":15872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW275175X","exact_mass":395.928,"inchikey":"OOAVDXDURLPULP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.936,"smiles":"OC1COC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(O)C1O","spectrum_id":"CCMSLIB00016228333","spectrum_index":15873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":586.217,"inchikey":"LAMCUUCZBQJUEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.224,"smiles":"C#CCC(C(=O)NC(C=CC(=O)OCc1ccccn1)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O","spectrum_id":"CCMSLIB00016228334","spectrum_index":15874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":396.164,"inchikey":"DOSPVMXWBRBHRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.172,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228335","spectrum_index":15875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":616.182,"inchikey":"BZQQQXQMSBYJJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.19,"smiles":"C=C1C(COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228336","spectrum_index":15876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"56045-73-9","exact_mass":352.988,"inchikey":"UNJJHOQIVSZFDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.995,"smiles":"NCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O","spectrum_id":"CCMSLIB00016228337","spectrum_index":15877},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":373.112,"inchikey":"ZWSGDJAGORTQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.102,"smiles":"COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228339","spectrum_index":15878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":373.112,"inchikey":"ZWSGDJAGORTQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.12,"smiles":"COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228340","spectrum_index":15879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sitagliptin","exact_mass":407.118,"inchikey":"MFFMDFFZMYYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.126,"smiles":"NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016228341","spectrum_index":15880},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL24791029","exact_mass":330.122,"inchikey":"PBDQVDGZQVOBCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.112,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O","spectrum_id":"CCMSLIB00016228342","spectrum_index":15881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL24791029","exact_mass":330.122,"inchikey":"PBDQVDGZQVOBCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.13,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O","spectrum_id":"CCMSLIB00016228343","spectrum_index":15882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":355.174,"inchikey":"DKOGDTCWBDPBIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.182,"smiles":"CCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228344","spectrum_index":15883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP8477","exact_mass":325.143,"inchikey":"PLCMZPFTMOAGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.151,"smiles":"O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cnccc2)CC1","spectrum_id":"CCMSLIB00016228345","spectrum_index":15884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IHVR-19029","exact_mass":443.336,"inchikey":"GFBNIASMQRMEDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.344,"smiles":"CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1","spectrum_id":"CCMSLIB00016228346","spectrum_index":15885},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IHVR-19029","exact_mass":443.336,"inchikey":"GFBNIASMQRMEDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.326,"smiles":"CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1","spectrum_id":"CCMSLIB00016228347","spectrum_index":15886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivaroxaban","exact_mass":435.065,"inchikey":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.073,"smiles":"O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1","spectrum_id":"CCMSLIB00016228348","spectrum_index":15887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163018","exact_mass":530.235,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.243,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016228349","spectrum_index":15888},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.198,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.188,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228350","spectrum_index":15889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.198,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.205,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228351","spectrum_index":15890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.214,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.222,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228352","spectrum_index":15891},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.214,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.203,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228353","spectrum_index":15892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.172,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.18,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016228354","spectrum_index":15893},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.172,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.162,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016228355","spectrum_index":15894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tecovirimat","exact_mass":376.103,"inchikey":"CSKDFZIMJXRJGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.111,"smiles":"O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016228356","spectrum_index":15895},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":513.201,"inchikey":"ZPRIVAUSCFSMBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.19,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228357","spectrum_index":15896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":513.201,"inchikey":"ZPRIVAUSCFSMBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.208,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228358","spectrum_index":15897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.253,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228359","spectrum_index":15898},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.235,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228360","spectrum_index":15899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telinavir","exact_mass":604.336,"inchikey":"ZILOOGIOHVCEKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.344,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016228361","spectrum_index":15900},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telinavir","exact_mass":604.336,"inchikey":"ZILOOGIOHVCEKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.333,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016228362","spectrum_index":15901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluphenazine enanthate","exact_mass":549.264,"inchikey":"LRWSFOSWNAQHHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.271,"smiles":"CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016228363","spectrum_index":15902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ingenol mebutate","exact_mass":430.236,"inchikey":"VDJHFHXMUKFKET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.244,"smiles":"CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C","spectrum_id":"CCMSLIB00016228364","spectrum_index":15903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":586.217,"inchikey":"LAMCUUCZBQJUEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.225,"smiles":"C#CCC(C(=O)NC(C=CC(=O)OCc1ccccn1)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O","spectrum_id":"CCMSLIB00016228365","spectrum_index":15904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":616.184,"inchikey":"BZQQQXQMSBYJJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.192,"smiles":"C=C1C(COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228366","spectrum_index":15905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"56045-73-9","exact_mass":352.987,"inchikey":"UNJJHOQIVSZFDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.995,"smiles":"NCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O","spectrum_id":"CCMSLIB00016228367","spectrum_index":15906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIACITABINE","exact_mass":370.978,"inchikey":"GIMSJJHKKXRFGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.986,"smiles":"Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I","spectrum_id":"CCMSLIB00016228368","spectrum_index":15907},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIACITABINE","exact_mass":370.978,"inchikey":"GIMSJJHKKXRFGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.968,"smiles":"Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I","spectrum_id":"CCMSLIB00016228369","spectrum_index":15908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":373.113,"inchikey":"ZWSGDJAGORTQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.12,"smiles":"COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228370","spectrum_index":15909},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":373.113,"inchikey":"ZWSGDJAGORTQMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.102,"smiles":"COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228371","spectrum_index":15910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sitagliptin","exact_mass":407.119,"inchikey":"MFFMDFFZMYYVKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.126,"smiles":"NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F","spectrum_id":"CCMSLIB00016228372","spectrum_index":15911},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL24791029","exact_mass":330.123,"inchikey":"PBDQVDGZQVOBCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.113,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O","spectrum_id":"CCMSLIB00016228373","spectrum_index":15912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL24791029","exact_mass":330.123,"inchikey":"PBDQVDGZQVOBCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.131,"smiles":"CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O","spectrum_id":"CCMSLIB00016228374","spectrum_index":15913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":355.174,"inchikey":"DKOGDTCWBDPBIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.182,"smiles":"CCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228375","spectrum_index":15914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP8477","exact_mass":325.142,"inchikey":"PLCMZPFTMOAGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.15,"smiles":"O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cnccc2)CC1","spectrum_id":"CCMSLIB00016228376","spectrum_index":15915},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASP8477","exact_mass":325.142,"inchikey":"PLCMZPFTMOAGOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.132,"smiles":"O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cnccc2)CC1","spectrum_id":"CCMSLIB00016228377","spectrum_index":15916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IHVR-19029","exact_mass":443.336,"inchikey":"GFBNIASMQRMEDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.344,"smiles":"CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1","spectrum_id":"CCMSLIB00016228378","spectrum_index":15917},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"IHVR-19029","exact_mass":443.336,"inchikey":"GFBNIASMQRMEDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.326,"smiles":"CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1","spectrum_id":"CCMSLIB00016228379","spectrum_index":15918},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivaroxaban","exact_mass":435.066,"inchikey":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.055,"smiles":"O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1","spectrum_id":"CCMSLIB00016228380","spectrum_index":15919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rivaroxaban","exact_mass":435.066,"inchikey":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.073,"smiles":"O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1","spectrum_id":"CCMSLIB00016228381","spectrum_index":15920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":396.165,"inchikey":"DOSPVMXWBRBHRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.172,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228382","spectrum_index":15921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163018","exact_mass":530.236,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.244,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016228383","spectrum_index":15922},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.198,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.188,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228384","spectrum_index":15923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KNI-1357","exact_mass":509.198,"inchikey":"FUUBQKOFTDTTKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.206,"smiles":"C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228386","spectrum_index":15924},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.213,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.177,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228387","spectrum_index":15925},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.213,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.203,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228388","spectrum_index":15926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"478410-84-3","exact_mass":511.213,"inchikey":"LXRNKYYBEZMYNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.221,"smiles":"C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228389","spectrum_index":15927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.173,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.18,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016228390","spectrum_index":15928},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tomeglovir","exact_mass":441.173,"inchikey":"OSQAKHSYTKBSPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.162,"smiles":"CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12","spectrum_id":"CCMSLIB00016228391","spectrum_index":15929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tecovirimat","exact_mass":376.104,"inchikey":"CSKDFZIMJXRJGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.112,"smiles":"O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00016228392","spectrum_index":15930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":513.201,"inchikey":"ZPRIVAUSCFSMBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.209,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228393","spectrum_index":15931},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":513.201,"inchikey":"ZPRIVAUSCFSMBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.191,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228394","spectrum_index":15932},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.235,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228395","spectrum_index":15933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD159637","exact_mass":575.245,"inchikey":"CUFQBQOBLVLKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.253,"smiles":"Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C","spectrum_id":"CCMSLIB00016228396","spectrum_index":15934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telinavir","exact_mass":604.338,"inchikey":"ZILOOGIOHVCEKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.346,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016228397","spectrum_index":15935},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Telinavir","exact_mass":604.338,"inchikey":"ZILOOGIOHVCEKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.336,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016228398","spectrum_index":15936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"fluphenazine enanthate","exact_mass":549.264,"inchikey":"LRWSFOSWNAQHHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.272,"smiles":"CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016228399","spectrum_index":15937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ingenol mebutate","exact_mass":430.236,"inchikey":"VDJHFHXMUKFKET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.243,"smiles":"CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C","spectrum_id":"CCMSLIB00016228400","spectrum_index":15938},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ingenol mebutate","exact_mass":430.236,"inchikey":"VDJHFHXMUKFKET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.233,"smiles":"CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C","spectrum_id":"CCMSLIB00016228401","spectrum_index":15939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":396.175,"inchikey":"NSJDMSBFUJXXCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.183,"smiles":"O=c1nc[nH]c2c1nc(N1CCN(CCO)CC1)n2C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228402","spectrum_index":15940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Subasumstat","exact_mass":577.122,"inchikey":"LXRZVMYMQHNYJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.13,"smiles":"Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1","spectrum_id":"CCMSLIB00016228403","spectrum_index":15941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chloroquine","exact_mass":319.182,"inchikey":"WHTVZRBIWZFKQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.189,"smiles":"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016228404","spectrum_index":15942},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":388.149,"inchikey":"NFPWPUKNJIRZPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.139,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2","spectrum_id":"CCMSLIB00016228405","spectrum_index":15943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":388.149,"inchikey":"NFPWPUKNJIRZPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.157,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2","spectrum_id":"CCMSLIB00016228406","spectrum_index":15944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037480294","exact_mass":347.148,"inchikey":"LHXGKSCZZGJQHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.156,"smiles":"CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016228407","spectrum_index":15945},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037480294","exact_mass":347.148,"inchikey":"LHXGKSCZZGJQHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.138,"smiles":"CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016228408","spectrum_index":15946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BCX-1827","exact_mass":312.216,"inchikey":"FOCBRFMNUQOMCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.224,"smiles":"CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N","spectrum_id":"CCMSLIB00016228409","spectrum_index":15947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HTL9936","exact_mass":365.268,"inchikey":"AQEAWDQQWHVFAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.276,"smiles":"CCOC(=O)N1CCCC(N2CCC(C(=O)NC3(C)CCC3)CC2)CC1","spectrum_id":"CCMSLIB00016228410","spectrum_index":15948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isotorabine","exact_mass":384.074,"inchikey":"ZWELIJXAKMASLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.082,"smiles":"CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O","spectrum_id":"CCMSLIB00016228411","spectrum_index":15949},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.207,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016228412","spectrum_index":15950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.225,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016228413","spectrum_index":15951},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.114,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.103,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016228414","spectrum_index":15952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.114,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.122,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016228415","spectrum_index":15953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zotatifin","exact_mass":487.211,"inchikey":"QYCXWOACFWMQFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.219,"smiles":"COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O","spectrum_id":"CCMSLIB00016228416","spectrum_index":15954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4573","exact_mass":429.193,"inchikey":"AVIWDYSJSPOOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.201,"smiles":"CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1","spectrum_id":"CCMSLIB00016228417","spectrum_index":15955},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.248,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016228418","spectrum_index":15956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.266,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016228419","spectrum_index":15957},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037479838","exact_mass":422.184,"inchikey":"RKOYLANGNVFKEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.174,"smiles":"Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O","spectrum_id":"CCMSLIB00016228420","spectrum_index":15958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037479838","exact_mass":422.184,"inchikey":"RKOYLANGNVFKEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.192,"smiles":"Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O","spectrum_id":"CCMSLIB00016228421","spectrum_index":15959},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":396.174,"inchikey":"NSJDMSBFUJXXCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.172,"smiles":"O=c1nc[nH]c2c1nc(N1CCN(CCO)CC1)n2C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228422","spectrum_index":15960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FPMPA","exact_mass":305.069,"inchikey":"BFZJTDBFUROXJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.077,"smiles":"Nc1c2ncn(CC(CF)OCP(=O)(O)O)c2ncn1","spectrum_id":"CCMSLIB00016228423","spectrum_index":15961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chloroquine","exact_mass":319.182,"inchikey":"WHTVZRBIWZFKQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.189,"smiles":"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016228424","spectrum_index":15962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Subasumstat","exact_mass":577.123,"inchikey":"LXRZVMYMQHNYJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.131,"smiles":"Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1","spectrum_id":"CCMSLIB00016228425","spectrum_index":15963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":396.176,"inchikey":"NSJDMSBFUJXXCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.184,"smiles":"O=c1nc[nH]c2c1nc(N1CCN(CCO)CC1)n2C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228426","spectrum_index":15964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":388.15,"inchikey":"NFPWPUKNJIRZPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.158,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2","spectrum_id":"CCMSLIB00016228428","spectrum_index":15965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037480294","exact_mass":347.148,"inchikey":"LHXGKSCZZGJQHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.156,"smiles":"CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016228430","spectrum_index":15966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BCX-1827","exact_mass":312.216,"inchikey":"FOCBRFMNUQOMCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.224,"smiles":"CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N","spectrum_id":"CCMSLIB00016228431","spectrum_index":15967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isotorabine","exact_mass":384.074,"inchikey":"ZWELIJXAKMASLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.082,"smiles":"CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O","spectrum_id":"CCMSLIB00016228432","spectrum_index":15968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.225,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016228433","spectrum_index":15969},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.207,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016228434","spectrum_index":15970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.113,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.121,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016228435","spectrum_index":15971},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.113,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.103,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016228436","spectrum_index":15972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zotatifin","exact_mass":487.211,"inchikey":"QYCXWOACFWMQFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.219,"smiles":"COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O","spectrum_id":"CCMSLIB00016228437","spectrum_index":15973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4573","exact_mass":429.193,"inchikey":"AVIWDYSJSPOOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.201,"smiles":"CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1","spectrum_id":"CCMSLIB00016228438","spectrum_index":15974},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4573","exact_mass":429.193,"inchikey":"AVIWDYSJSPOOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.183,"smiles":"CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1","spectrum_id":"CCMSLIB00016228439","spectrum_index":15975},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.247,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016228440","spectrum_index":15976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.266,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016228441","spectrum_index":15977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037479838","exact_mass":422.184,"inchikey":"RKOYLANGNVFKEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.192,"smiles":"Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O","spectrum_id":"CCMSLIB00016228443","spectrum_index":15978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FPMPA","exact_mass":305.069,"inchikey":"BFZJTDBFUROXJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.076,"smiles":"Nc1c2ncn(CC(CF)OCP(=O)(O)O)c2ncn1","spectrum_id":"CCMSLIB00016228444","spectrum_index":15979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chloroquine","exact_mass":319.182,"inchikey":"WHTVZRBIWZFKQO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.189,"smiles":"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1","spectrum_id":"CCMSLIB00016228445","spectrum_index":15980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Subasumstat","exact_mass":577.122,"inchikey":"LXRZVMYMQHNYJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.13,"smiles":"Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1","spectrum_id":"CCMSLIB00016228446","spectrum_index":15981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":396.176,"inchikey":"NSJDMSBFUJXXCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.184,"smiles":"O=c1nc[nH]c2c1nc(N1CCN(CCO)CC1)n2C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228447","spectrum_index":15982},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":388.15,"inchikey":"NFPWPUKNJIRZPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.14,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2","spectrum_id":"CCMSLIB00016228448","spectrum_index":15983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":388.15,"inchikey":"NFPWPUKNJIRZPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.158,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2","spectrum_id":"CCMSLIB00016228449","spectrum_index":15984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037480294","exact_mass":347.148,"inchikey":"LHXGKSCZZGJQHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.156,"smiles":"CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016228450","spectrum_index":15985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BCX-1827","exact_mass":312.216,"inchikey":"FOCBRFMNUQOMCY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.224,"smiles":"CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N","spectrum_id":"CCMSLIB00016228452","spectrum_index":15986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isotorabine","exact_mass":384.074,"inchikey":"ZWELIJXAKMASLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.082,"smiles":"CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O","spectrum_id":"CCMSLIB00016228453","spectrum_index":15987},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.207,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016228454","spectrum_index":15988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bemnifosbuvir","exact_mass":581.217,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.225,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016228455","spectrum_index":15989},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.113,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.103,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016228456","spectrum_index":15990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cabotegravir","exact_mass":405.113,"inchikey":"WCWSTNLSLKSJPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.121,"smiles":"CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12","spectrum_id":"CCMSLIB00016228457","spectrum_index":15991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Zotatifin","exact_mass":487.212,"inchikey":"QYCXWOACFWMQFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.219,"smiles":"COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O","spectrum_id":"CCMSLIB00016228458","spectrum_index":15992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD4573","exact_mass":429.193,"inchikey":"AVIWDYSJSPOOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.201,"smiles":"CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1","spectrum_id":"CCMSLIB00016228459","spectrum_index":15993},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.248,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016228461","spectrum_index":15994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"remogliflozin etabonate","exact_mass":522.258,"inchikey":"UAOCLDQAQNNEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.266,"smiles":"CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O","spectrum_id":"CCMSLIB00016228462","spectrum_index":15995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037479838","exact_mass":422.184,"inchikey":"RKOYLANGNVFKEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.192,"smiles":"Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O","spectrum_id":"CCMSLIB00016228463","spectrum_index":15996},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037479838","exact_mass":422.184,"inchikey":"RKOYLANGNVFKEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.174,"smiles":"Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O","spectrum_id":"CCMSLIB00016228464","spectrum_index":15997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.053,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016228465","spectrum_index":15998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raltegravir","exact_mass":444.156,"inchikey":"CZFFBEXEKNGXKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.164,"smiles":"Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1","spectrum_id":"CCMSLIB00016228466","spectrum_index":15999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":516.128,"inchikey":"HQPRSHPIEFQWIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.136,"smiles":"CN1CCCC1COc1nc(Oc2ccccc2OS(=O)(=O)F)cc(-n2ccc3cc(F)ccc32)n1","spectrum_id":"CCMSLIB00016228467","spectrum_index":16000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LSZ-102","exact_mass":470.08,"inchikey":"SJXNPGGVGZXKKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.088,"smiles":"CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1","spectrum_id":"CCMSLIB00016228468","spectrum_index":16001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":598.301,"inchikey":"LDMHGZNGHLJRGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.309,"smiles":"N#CC1(n2ccc(N)nc2=O)OC(COC(=O)C2CCCCC2)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016228469","spectrum_index":16002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001181978","exact_mass":310.139,"inchikey":"ASFQZUKBYFITHP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.147,"smiles":"CN(C)c1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228470","spectrum_index":16003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saracatinib","exact_mass":541.208,"inchikey":"OUKYUETWWIPKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.216,"smiles":"CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1","spectrum_id":"CCMSLIB00016228471","spectrum_index":16004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW 766994","exact_mass":450.123,"inchikey":"GPLUUMAKBFSDIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.131,"smiles":"NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1","spectrum_id":"CCMSLIB00016228472","spectrum_index":16005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selgantolimod","exact_mass":293.166,"inchikey":"HTCJUBZBSJQWBW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.174,"smiles":"CCCCC(C)(CO)Nc1c2ncc(F)cc2nc(N)n1","spectrum_id":"CCMSLIB00016228473","spectrum_index":16006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":626.193,"inchikey":"FGHMGRXAHIXTBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":627.201,"smiles":"CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016228474","spectrum_index":16007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":375.191,"inchikey":"LNELJICXYHORLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.199,"smiles":"C=C1C(COC(=O)C(CC)CC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228475","spectrum_index":16008},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":375.191,"inchikey":"LNELJICXYHORLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.181,"smiles":"C=C1C(COC(=O)C(CC)CC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228476","spectrum_index":16009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2R,3R,5R)-5-[4-amino-5-(benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4,4-difluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol","exact_mass":402.114,"inchikey":"ZVKWJNRZLQTLAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.122,"smiles":"Nc1c2c(-c3cc4ccccc4o3)cn(C3OC(CO)C(O)C3(F)F)c2ncn1","spectrum_id":"CCMSLIB00016228477","spectrum_index":16010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone phosphate","exact_mass":472.166,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.174,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016228478","spectrum_index":16011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4069270","exact_mass":537.163,"inchikey":"WTKGJAXZEJWNTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.171,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228479","spectrum_index":16012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.173,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.181,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016228480","spectrum_index":16013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":379.137,"inchikey":"DANXKASDUMZPOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.145,"smiles":"CC(C)C(=O)OCC1OC(C#N)(n2ccc(=O)[nH]c2=O)C2OC(C)(C)OC12","spectrum_id":"CCMSLIB00016228481","spectrum_index":16014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Presatovir","exact_mass":531.182,"inchikey":"GOFXWTVKPWJNGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.19,"smiles":"Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1","spectrum_id":"CCMSLIB00016228482","spectrum_index":16015},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apixaban","exact_mass":459.191,"inchikey":"QNZCBYKSOIHPEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.181,"smiles":"COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1","spectrum_id":"CCMSLIB00016228483","spectrum_index":16016},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DROXINAVIR","exact_mass":533.394,"inchikey":"ICOKEKQSBZSLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.384,"smiles":"CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016228486","spectrum_index":16017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DROXINAVIR","exact_mass":533.394,"inchikey":"ICOKEKQSBZSLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.402,"smiles":"CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016228487","spectrum_index":16018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-820132","exact_mass":572.216,"inchikey":"OYUDYQMFVRHPIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.224,"smiles":"CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC","spectrum_id":"CCMSLIB00016228488","spectrum_index":16019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-88-4","exact_mass":314.043,"inchikey":"JJWJSIAJLBEMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.051,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228489","spectrum_index":16020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lopinavir","exact_mass":628.364,"inchikey":"KJHKTHWMRKYKJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":629.372,"smiles":"Cc1c(OCC(=O)NC(Cc2ccccc2)C(O)CC(Cc2ccccc2)NC(=O)C(C(C)C)N2CCCNC2=O)c(C)ccc1","spectrum_id":"CCMSLIB00016228490","spectrum_index":16021},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lopinavir","exact_mass":628.364,"inchikey":"KJHKTHWMRKYKJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":651.354,"smiles":"Cc1c(OCC(=O)NC(Cc2ccccc2)C(O)CC(Cc2ccccc2)NC(=O)C(C(C)C)N2CCCNC2=O)c(C)ccc1","spectrum_id":"CCMSLIB00016228491","spectrum_index":16022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ufenamate","exact_mass":337.129,"inchikey":"JDLSRXWHEBFHNC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.137,"smiles":"CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016228492","spectrum_index":16023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saracatinib","exact_mass":541.208,"inchikey":"OUKYUETWWIPKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.216,"smiles":"CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1","spectrum_id":"CCMSLIB00016228493","spectrum_index":16024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-820132","exact_mass":572.215,"inchikey":"OYUDYQMFVRHPIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.222,"smiles":"CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC","spectrum_id":"CCMSLIB00016228494","spectrum_index":16025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":516.128,"inchikey":"HQPRSHPIEFQWIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.136,"smiles":"CN1CCCC1COc1nc(Oc2ccccc2OS(=O)(=O)F)cc(-n2ccc3cc(F)ccc32)n1","spectrum_id":"CCMSLIB00016228495","spectrum_index":16026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":598.3,"inchikey":"LDMHGZNGHLJRGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.308,"smiles":"N#CC1(n2ccc(N)nc2=O)OC(COC(=O)C2CCCCC2)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016228496","spectrum_index":16027},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.035,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016228497","spectrum_index":16028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.053,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016228498","spectrum_index":16029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW 766994","exact_mass":450.123,"inchikey":"GPLUUMAKBFSDIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.13,"smiles":"NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1","spectrum_id":"CCMSLIB00016228499","spectrum_index":16030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":626.192,"inchikey":"FGHMGRXAHIXTBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":627.2,"smiles":"CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016228500","spectrum_index":16031},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":626.192,"inchikey":"FGHMGRXAHIXTBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":649.182,"smiles":"CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016228501","spectrum_index":16032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone phosphate","exact_mass":472.166,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.174,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016228502","spectrum_index":16033},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone phosphate","exact_mass":472.166,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.156,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016228503","spectrum_index":16034},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4069270","exact_mass":537.163,"inchikey":"WTKGJAXZEJWNTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.153,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228504","spectrum_index":16035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4069270","exact_mass":537.162,"inchikey":"WTKGJAXZEJWNTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.17,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228505","spectrum_index":16036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.174,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.182,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016228506","spectrum_index":16037},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.173,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.163,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016228507","spectrum_index":16038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Presatovir","exact_mass":531.182,"inchikey":"GOFXWTVKPWJNGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.189,"smiles":"Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1","spectrum_id":"CCMSLIB00016228508","spectrum_index":16039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL288920","exact_mass":433.2,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.208,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016228510","spectrum_index":16040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DROXINAVIR","exact_mass":533.395,"inchikey":"ICOKEKQSBZSLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.403,"smiles":"CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016228511","spectrum_index":16041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-88-4","exact_mass":314.043,"inchikey":"JJWJSIAJLBEMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.051,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228512","spectrum_index":16042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Saracatinib","exact_mass":541.209,"inchikey":"OUKYUETWWIPKQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.217,"smiles":"CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1","spectrum_id":"CCMSLIB00016228513","spectrum_index":16043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":516.129,"inchikey":"HQPRSHPIEFQWIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.136,"smiles":"CN1CCCC1COc1nc(Oc2ccccc2OS(=O)(=O)F)cc(-n2ccc3cc(F)ccc32)n1","spectrum_id":"CCMSLIB00016228514","spectrum_index":16044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":598.3,"inchikey":"LDMHGZNGHLJRGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.308,"smiles":"N#CC1(n2ccc(N)nc2=O)OC(COC(=O)C2CCCCC2)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1","spectrum_id":"CCMSLIB00016228515","spectrum_index":16045},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-Azaadenosine","exact_mass":268.092,"inchikey":"OAUKGFJQZRGECT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.081,"smiles":"Nc1c2nnn(C3OC(CO)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016228516","spectrum_index":16046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.052,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016228517","spectrum_index":16047},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"famotidine","exact_mass":337.045,"inchikey":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.034,"smiles":"NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1","spectrum_id":"CCMSLIB00016228518","spectrum_index":16048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GW 766994","exact_mass":450.122,"inchikey":"GPLUUMAKBFSDIE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.13,"smiles":"NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1","spectrum_id":"CCMSLIB00016228519","spectrum_index":16049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":626.192,"inchikey":"FGHMGRXAHIXTBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":627.2,"smiles":"CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016228521","spectrum_index":16050},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":626.192,"inchikey":"FGHMGRXAHIXTBM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":649.182,"smiles":"CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O","spectrum_id":"CCMSLIB00016228522","spectrum_index":16051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Betamethasone phosphate","exact_mass":472.166,"inchikey":"VQODGRNSFPNSQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.174,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O","spectrum_id":"CCMSLIB00016228523","spectrum_index":16052},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4069270","exact_mass":537.162,"inchikey":"WTKGJAXZEJWNTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.151,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228524","spectrum_index":16053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4069270","exact_mass":537.163,"inchikey":"WTKGJAXZEJWNTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.171,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228525","spectrum_index":16054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.174,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.182,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016228526","spectrum_index":16055},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tenofovir disoproxil","exact_mass":519.173,"inchikey":"JFVZFKDSXNQEJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.162,"smiles":"CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C","spectrum_id":"CCMSLIB00016228527","spectrum_index":16056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":379.138,"inchikey":"DANXKASDUMZPOZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.145,"smiles":"CC(C)C(=O)OCC1OC(C#N)(n2ccc(=O)[nH]c2=O)C2OC(C)(C)OC12","spectrum_id":"CCMSLIB00016228528","spectrum_index":16057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Presatovir","exact_mass":531.181,"inchikey":"GOFXWTVKPWJNGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.189,"smiles":"Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1","spectrum_id":"CCMSLIB00016228529","spectrum_index":16058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL288920","exact_mass":433.2,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.208,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016228530","spectrum_index":16059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DROXINAVIR","exact_mass":533.395,"inchikey":"ICOKEKQSBZSLIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.402,"smiles":"CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C","spectrum_id":"CCMSLIB00016228531","spectrum_index":16060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-820132","exact_mass":572.215,"inchikey":"OYUDYQMFVRHPIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.223,"smiles":"CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC","spectrum_id":"CCMSLIB00016228532","spectrum_index":16061},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-820132","exact_mass":572.214,"inchikey":"OYUDYQMFVRHPIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":595.204,"smiles":"CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC","spectrum_id":"CCMSLIB00016228533","spectrum_index":16062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-88-4","exact_mass":314.043,"inchikey":"JJWJSIAJLBEMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.051,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228534","spectrum_index":16063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tecadenoson","exact_mass":337.139,"inchikey":"OESBDSFYJMDRJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.147,"smiles":"OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016228535","spectrum_index":16064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BDCRB","exact_mass":395.928,"inchikey":"NMAMPJIAXSGTLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.936,"smiles":"OCC1OC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(O)C1O","spectrum_id":"CCMSLIB00016228536","spectrum_index":16065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Morphothiadin","exact_mass":508.058,"inchikey":"SQGRDKSRFFUBBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.066,"smiles":"CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1","spectrum_id":"CCMSLIB00016228537","spectrum_index":16066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HCV-371","exact_mass":312.147,"inchikey":"JXZYSNWHGBGZAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.155,"smiles":"CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21","spectrum_id":"CCMSLIB00016228538","spectrum_index":16067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dabrafenib","exact_mass":519.102,"inchikey":"BFSMGDJOXZAERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.109,"smiles":"CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1","spectrum_id":"CCMSLIB00016228539","spectrum_index":16068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":308.112,"inchikey":"KSPPGAZKFCOIIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.12,"smiles":"N#CC1(n2ccc(NC3CC3)nc2=O)OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228540","spectrum_index":16069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Regadenoson","exact_mass":390.14,"inchikey":"LZPZPHGJDAGEJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.148,"smiles":"CNC(=O)c1cn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)nc1","spectrum_id":"CCMSLIB00016228542","spectrum_index":16070},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Historphin","exact_mass":499.205,"inchikey":"BGFPKYKDLYYTJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.169,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016228543","spectrum_index":16071},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Historphin","exact_mass":499.205,"inchikey":"BGFPKYKDLYYTJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.195,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016228544","spectrum_index":16072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Historphin","exact_mass":499.205,"inchikey":"BGFPKYKDLYYTJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.213,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016228545","spectrum_index":16073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.095,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016228546","spectrum_index":16074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":352.139,"inchikey":"LQMXUPHAIKGUQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.146,"smiles":"CC(C)(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228547","spectrum_index":16075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rociclovir","exact_mass":323.196,"inchikey":"FBHWXSOQXQBXER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.204,"smiles":"CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016228548","spectrum_index":16076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":345.134,"inchikey":"VGFRRGOLNKWSID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.142,"smiles":"CC(C)C(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1(C)F","spectrum_id":"CCMSLIB00016228549","spectrum_index":16077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENVIROXIME","exact_mass":358.11,"inchikey":"IWKXBHQELWQLHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.118,"smiles":"CC(C)S(=O)(=O)n1c(N)nc2c1cc(C(=NO)c1ccccc1)cc2","spectrum_id":"CCMSLIB00016228550","spectrum_index":16078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SE 063","exact_mass":561.275,"inchikey":"QQBJVZITBVPJOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.283,"smiles":"Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016228551","spectrum_index":16079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LXE408","exact_mass":443.151,"inchikey":"GNVVPYCWVLCWKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.159,"smiles":"Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5c(C)cccn5)cnc4n3)c(F)cc2)o1","spectrum_id":"CCMSLIB00016228553","spectrum_index":16080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aplaviroc","exact_mass":577.313,"inchikey":"GWNOTCOIYUNTQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.321,"smiles":"CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2","spectrum_id":"CCMSLIB00016228555","spectrum_index":16081},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aplaviroc","exact_mass":577.313,"inchikey":"GWNOTCOIYUNTQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":600.303,"smiles":"CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2","spectrum_id":"CCMSLIB00016228556","spectrum_index":16082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.212,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.22,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016228558","spectrum_index":16083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Merimepodib","exact_mass":452.17,"inchikey":"JBPUGFODGPKTDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.178,"smiles":"COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1","spectrum_id":"CCMSLIB00016228559","spectrum_index":16084},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":593.189,"inchikey":"TXBPDBOLAXPWAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.179,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C2OC(C)(C)OC12)Oc1ccccc1","spectrum_id":"CCMSLIB00016228560","spectrum_index":16085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":593.189,"inchikey":"TXBPDBOLAXPWAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.197,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C2OC(C)(C)OC12)Oc1ccccc1","spectrum_id":"CCMSLIB00016228561","spectrum_index":16086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.226,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.234,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228562","spectrum_index":16087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2628280-40-8","exact_mass":499.241,"inchikey":"LIENCHBZNNMNKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.249,"smiles":"CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C","spectrum_id":"CCMSLIB00016228563","spectrum_index":16088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-7295","exact_mass":644.228,"inchikey":"MAQDQJWCSSCURR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.236,"smiles":"CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016228564","spectrum_index":16089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alamifovir","exact_mass":575.083,"inchikey":"VDBGPMJFHCJMOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.091,"smiles":"COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1","spectrum_id":"CCMSLIB00016228565","spectrum_index":16090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228566","spectrum_index":16091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lovastatin","exact_mass":404.256,"inchikey":"PCZOHLXUXFIOCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.264,"smiles":"CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21","spectrum_id":"CCMSLIB00016228567","spectrum_index":16092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":487.316,"inchikey":"DHCJPNXBUUJDLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.324,"smiles":"C=C1C(COC(=O)CCCCCCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228568","spectrum_index":16093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENVIROXIME","exact_mass":358.11,"inchikey":"IWKXBHQELWQLHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.118,"smiles":"CC(C)S(=O)(=O)n1c(N)nc2c1cc(C(=NO)c1ccccc1)cc2","spectrum_id":"CCMSLIB00016228569","spectrum_index":16094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SE 063","exact_mass":561.274,"inchikey":"QQBJVZITBVPJOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.282,"smiles":"Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016228570","spectrum_index":16095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Morphothiadin","exact_mass":508.058,"inchikey":"SQGRDKSRFFUBBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.066,"smiles":"CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1","spectrum_id":"CCMSLIB00016228571","spectrum_index":16096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":593.188,"inchikey":"TXBPDBOLAXPWAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.196,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C2OC(C)(C)OC12)Oc1ccccc1","spectrum_id":"CCMSLIB00016228572","spectrum_index":16097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-7295","exact_mass":644.228,"inchikey":"MAQDQJWCSSCURR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.236,"smiles":"CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016228573","spectrum_index":16098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dabrafenib","exact_mass":519.101,"inchikey":"BFSMGDJOXZAERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.109,"smiles":"CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1","spectrum_id":"CCMSLIB00016228574","spectrum_index":16099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":308.112,"inchikey":"KSPPGAZKFCOIIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.12,"smiles":"N#CC1(n2ccc(NC3CC3)nc2=O)OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228575","spectrum_index":16100},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Historphin","exact_mass":499.206,"inchikey":"BGFPKYKDLYYTJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.196,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016228576","spectrum_index":16101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Historphin","exact_mass":499.206,"inchikey":"BGFPKYKDLYYTJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.214,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016228577","spectrum_index":16102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016228578","spectrum_index":16103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":352.138,"inchikey":"LQMXUPHAIKGUQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.146,"smiles":"CC(C)(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228579","spectrum_index":16104},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":345.133,"inchikey":"VGFRRGOLNKWSID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.123,"smiles":"CC(C)C(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1(C)F","spectrum_id":"CCMSLIB00016228580","spectrum_index":16105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.211,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.219,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016228581","spectrum_index":16106},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.211,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.201,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016228582","spectrum_index":16107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Merimepodib","exact_mass":452.17,"inchikey":"JBPUGFODGPKTDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.178,"smiles":"COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1","spectrum_id":"CCMSLIB00016228583","spectrum_index":16108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.225,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.233,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228584","spectrum_index":16109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2628280-40-8","exact_mass":499.241,"inchikey":"LIENCHBZNNMNKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.249,"smiles":"CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C","spectrum_id":"CCMSLIB00016228585","spectrum_index":16110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alamifovir","exact_mass":575.083,"inchikey":"VDBGPMJFHCJMOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.091,"smiles":"COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1","spectrum_id":"CCMSLIB00016228586","spectrum_index":16111},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"balapiravir","exact_mass":494.211,"inchikey":"VKXWOLCNTHXCLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.201,"smiles":"CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016228587","spectrum_index":16112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228588","spectrum_index":16113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lovastatin","exact_mass":404.257,"inchikey":"PCZOHLXUXFIOCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.265,"smiles":"CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21","spectrum_id":"CCMSLIB00016228589","spectrum_index":16114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":487.316,"inchikey":"DHCJPNXBUUJDLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.324,"smiles":"C=C1C(COC(=O)CCCCCCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228590","spectrum_index":16115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Morphothiadin","exact_mass":508.058,"inchikey":"SQGRDKSRFFUBBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.066,"smiles":"CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1","spectrum_id":"CCMSLIB00016228591","spectrum_index":16116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":593.188,"inchikey":"TXBPDBOLAXPWAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.196,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C2OC(C)(C)OC12)Oc1ccccc1","spectrum_id":"CCMSLIB00016228592","spectrum_index":16117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-7295","exact_mass":644.227,"inchikey":"MAQDQJWCSSCURR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.235,"smiles":"CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1","spectrum_id":"CCMSLIB00016228593","spectrum_index":16118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dabrafenib","exact_mass":519.101,"inchikey":"BFSMGDJOXZAERB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.109,"smiles":"CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1","spectrum_id":"CCMSLIB00016228594","spectrum_index":16119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":487.316,"inchikey":"DHCJPNXBUUJDLS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.324,"smiles":"C=C1C(COC(=O)CCCCCCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228595","spectrum_index":16120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":308.112,"inchikey":"KSPPGAZKFCOIIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.12,"smiles":"N#CC1(n2ccc(NC3CC3)nc2=O)OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228596","spectrum_index":16121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Historphin","exact_mass":499.206,"inchikey":"BGFPKYKDLYYTJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.214,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016228597","spectrum_index":16122},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Historphin","exact_mass":499.206,"inchikey":"BGFPKYKDLYYTJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.196,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O","spectrum_id":"CCMSLIB00016228598","spectrum_index":16123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.087,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016228599","spectrum_index":16124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":352.138,"inchikey":"LQMXUPHAIKGUQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.146,"smiles":"CC(C)(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228600","spectrum_index":16125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENVIROXIME","exact_mass":358.11,"inchikey":"IWKXBHQELWQLHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.118,"smiles":"CC(C)S(=O)(=O)n1c(N)nc2c1cc(C(=NO)c1ccccc1)cc2","spectrum_id":"CCMSLIB00016228601","spectrum_index":16126},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SE 063","exact_mass":561.275,"inchikey":"QQBJVZITBVPJOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.264,"smiles":"Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016228602","spectrum_index":16127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SE 063","exact_mass":561.275,"inchikey":"QQBJVZITBVPJOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.282,"smiles":"Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1","spectrum_id":"CCMSLIB00016228603","spectrum_index":16128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.212,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.22,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016228604","spectrum_index":16129},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Apilimod","exact_mass":418.212,"inchikey":"HSKAZIJJKRAJAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.202,"smiles":"Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1","spectrum_id":"CCMSLIB00016228605","spectrum_index":16130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Merimepodib","exact_mass":452.17,"inchikey":"JBPUGFODGPKTDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.178,"smiles":"COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1","spectrum_id":"CCMSLIB00016228606","spectrum_index":16131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1355050-11-1","exact_mass":602.225,"inchikey":"RWWYLEGWBNMMLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.233,"smiles":"CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228607","spectrum_index":16132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2628280-40-8","exact_mass":499.241,"inchikey":"LIENCHBZNNMNKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.248,"smiles":"CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C","spectrum_id":"CCMSLIB00016228608","spectrum_index":16133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alamifovir","exact_mass":575.083,"inchikey":"VDBGPMJFHCJMOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.091,"smiles":"COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1","spectrum_id":"CCMSLIB00016228609","spectrum_index":16134},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"balapiravir","exact_mass":494.212,"inchikey":"VKXWOLCNTHXCLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.201,"smiles":"CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016228610","spectrum_index":16135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228611","spectrum_index":16136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"lovastatin","exact_mass":404.256,"inchikey":"PCZOHLXUXFIOCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.264,"smiles":"CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21","spectrum_id":"CCMSLIB00016228612","spectrum_index":16137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":366.165,"inchikey":"ULNYWSYTZHUVLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.173,"smiles":"CN1CCN(c2nc3c([nH]cnc3=O)n2C2OC(CO)C(O)C2O)CC1","spectrum_id":"CCMSLIB00016228613","spectrum_index":16138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-O-sulfamoyladenosine","exact_mass":346.07,"inchikey":"GNZLUJQJDPRUTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.078,"smiles":"Nc1c2ncn(C3OC(COS(N)(=O)=O)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016228614","spectrum_index":16139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC627046","exact_mass":295.128,"inchikey":"WVGPGNPCZPYCLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.136,"smiles":"CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016228615","spectrum_index":16140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oglufanide","exact_mass":333.133,"inchikey":"LLEUXCDZPQOJMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.14,"smiles":"NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016228617","spectrum_index":16141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CPA-926","exact_mass":381.105,"inchikey":"OTXAWKXSJDFGID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.113,"smiles":"CC(=O)NC1C(Oc2c(O)cc3oc(=O)ccc3c2)OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228619","spectrum_index":16142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eluxadoline","exact_mass":569.264,"inchikey":"QFNHIDANIVGXPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.272,"smiles":"COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1","spectrum_id":"CCMSLIB00016228621","spectrum_index":16143},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eluxadoline","exact_mass":569.264,"inchikey":"QFNHIDANIVGXPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":592.254,"smiles":"COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1","spectrum_id":"CCMSLIB00016228622","spectrum_index":16144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EX-1314 free base","exact_mass":497.239,"inchikey":"HXOYZOFSGAXBOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.247,"smiles":"CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12","spectrum_id":"CCMSLIB00016228624","spectrum_index":16145},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EX-1314 free base","exact_mass":497.239,"inchikey":"HXOYZOFSGAXBOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.229,"smiles":"CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12","spectrum_id":"CCMSLIB00016228625","spectrum_index":16146},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIT-039","exact_mass":315.121,"inchikey":"VRKZHYSJZOUICG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.111,"smiles":"Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1","spectrum_id":"CCMSLIB00016228626","spectrum_index":16147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DX-619","exact_mass":401.175,"inchikey":"ZLICIITZJTYKAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.183,"smiles":"COc1c2c(ccc1N1CCC(C3(N)CC3)C1)c(=O)c(C(=O)O)cn2C1CC1F","spectrum_id":"CCMSLIB00016228628","spectrum_index":16148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000054999","exact_mass":362.112,"inchikey":"MBXHULDEJNNQLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.119,"smiles":"Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228629","spectrum_index":16149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005621282","exact_mass":387.143,"inchikey":"SEPUIXHISUZJQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.151,"smiles":"CC1(C)OC2C(CO)OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C2O1","spectrum_id":"CCMSLIB00016228631","spectrum_index":16150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4470069","exact_mass":399.124,"inchikey":"MBKYLPOPYYLTNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.131,"smiles":"CNC(=O)CC1COc2c(ccc(F)c2)N1C(=O)c1cc2c(cc1)OCC(=O)N2","spectrum_id":"CCMSLIB00016228632","spectrum_index":16151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":380.17,"inchikey":"OGLXUDVLGAPUAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.178,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228633","spectrum_index":16152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alicapistat","exact_mass":433.2,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.208,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016228634","spectrum_index":16153},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.049,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016228635","spectrum_index":16154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.067,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016228636","spectrum_index":16155},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupintrivir","exact_mass":598.28,"inchikey":"CAYJBRBGZBCZKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":621.27,"smiles":"CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016228637","spectrum_index":16156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupintrivir","exact_mass":598.28,"inchikey":"CAYJBRBGZBCZKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.288,"smiles":"CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016228638","spectrum_index":16157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amcenestrant","exact_mass":553.159,"inchikey":"KISZAGQTIXIVAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.167,"smiles":"O=C(O)c1cc2c(cc1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2","spectrum_id":"CCMSLIB00016228639","spectrum_index":16158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clofazimine","exact_mass":472.122,"inchikey":"WDQPAMHFFCXSNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.13,"smiles":"CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016228640","spectrum_index":16159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.18,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016228641","spectrum_index":16160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIT-039","exact_mass":315.12,"inchikey":"VRKZHYSJZOUICG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.128,"smiles":"Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1","spectrum_id":"CCMSLIB00016228642","spectrum_index":16161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eluxadoline","exact_mass":569.264,"inchikey":"QFNHIDANIVGXPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.272,"smiles":"COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1","spectrum_id":"CCMSLIB00016228643","spectrum_index":16162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DX-619","exact_mass":401.175,"inchikey":"ZLICIITZJTYKAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.183,"smiles":"COc1c2c(ccc1N1CCC(C3(N)CC3)C1)c(=O)c(C(=O)O)cn2C1CC1F","spectrum_id":"CCMSLIB00016228644","spectrum_index":16163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 20696","exact_mass":297.137,"inchikey":"XJXVIMPVSQZEGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.145,"smiles":"CN(C)CCOC(=O)C1Oc2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016228645","spectrum_index":16164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alicapistat","exact_mass":433.2,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.208,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016228646","spectrum_index":16165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupintrivir","exact_mass":598.281,"inchikey":"CAYJBRBGZBCZKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.289,"smiles":"CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016228647","spectrum_index":16166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amcenestrant","exact_mass":553.159,"inchikey":"KISZAGQTIXIVAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.167,"smiles":"O=C(O)c1cc2c(cc1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2","spectrum_id":"CCMSLIB00016228648","spectrum_index":16167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-O-sulfamoyladenosine","exact_mass":346.07,"inchikey":"GNZLUJQJDPRUTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.078,"smiles":"Nc1c2ncn(C3OC(COS(N)(=O)=O)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016228649","spectrum_index":16168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC627046","exact_mass":295.128,"inchikey":"WVGPGNPCZPYCLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.136,"smiles":"CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016228650","spectrum_index":16169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oglufanide","exact_mass":333.133,"inchikey":"LLEUXCDZPQOJMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.14,"smiles":"NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016228652","spectrum_index":16170},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EX-1314 free base","exact_mass":497.238,"inchikey":"HXOYZOFSGAXBOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.228,"smiles":"CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12","spectrum_id":"CCMSLIB00016228653","spectrum_index":16171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EX-1314 free base","exact_mass":497.238,"inchikey":"HXOYZOFSGAXBOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.246,"smiles":"CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12","spectrum_id":"CCMSLIB00016228654","spectrum_index":16172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000054999","exact_mass":362.111,"inchikey":"MBXHULDEJNNQLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.119,"smiles":"Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228656","spectrum_index":16173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005621282","exact_mass":387.143,"inchikey":"SEPUIXHISUZJQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.151,"smiles":"CC1(C)OC2C(CO)OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C2O1","spectrum_id":"CCMSLIB00016228657","spectrum_index":16174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4470069","exact_mass":399.123,"inchikey":"MBKYLPOPYYLTNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.131,"smiles":"CNC(=O)CC1COc2c(ccc(F)c2)N1C(=O)c1cc2c(cc1)OCC(=O)N2","spectrum_id":"CCMSLIB00016228659","spectrum_index":16175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":380.17,"inchikey":"OGLXUDVLGAPUAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.178,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228660","spectrum_index":16176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.067,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016228662","spectrum_index":16177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clofazimine","exact_mass":472.122,"inchikey":"WDQPAMHFFCXSNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.13,"smiles":"CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016228663","spectrum_index":16178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.18,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016228664","spectrum_index":16179},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.162,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016228665","spectrum_index":16180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIT-039","exact_mass":315.121,"inchikey":"VRKZHYSJZOUICG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.129,"smiles":"Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1","spectrum_id":"CCMSLIB00016228666","spectrum_index":16181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DX-619","exact_mass":401.176,"inchikey":"ZLICIITZJTYKAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.184,"smiles":"COc1c2c(ccc1N1CCC(C3(N)CC3)C1)c(=O)c(C(=O)O)cn2C1CC1F","spectrum_id":"CCMSLIB00016228667","spectrum_index":16182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FCE 20696","exact_mass":297.137,"inchikey":"XJXVIMPVSQZEGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.145,"smiles":"CN(C)CCOC(=O)C1Oc2ccccc2-c2ccccc21","spectrum_id":"CCMSLIB00016228668","spectrum_index":16183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amcenestrant","exact_mass":553.159,"inchikey":"KISZAGQTIXIVAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.167,"smiles":"O=C(O)c1cc2c(cc1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2","spectrum_id":"CCMSLIB00016228669","spectrum_index":16184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-O-sulfamoyladenosine","exact_mass":346.069,"inchikey":"GNZLUJQJDPRUTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.077,"smiles":"Nc1c2ncn(C3OC(COS(N)(=O)=O)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016228670","spectrum_index":16185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NSC627046","exact_mass":295.128,"inchikey":"WVGPGNPCZPYCLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.136,"smiles":"CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016228671","spectrum_index":16186},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oglufanide","exact_mass":333.132,"inchikey":"LLEUXCDZPQOJMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.13,"smiles":"NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016228672","spectrum_index":16187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oglufanide","exact_mass":333.132,"inchikey":"LLEUXCDZPQOJMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.14,"smiles":"NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00016228673","spectrum_index":16188},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eluxadoline","exact_mass":569.264,"inchikey":"QFNHIDANIVGXPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":592.254,"smiles":"COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1","spectrum_id":"CCMSLIB00016228674","spectrum_index":16189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Eluxadoline","exact_mass":569.264,"inchikey":"QFNHIDANIVGXPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":570.272,"smiles":"COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1","spectrum_id":"CCMSLIB00016228675","spectrum_index":16190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EX-1314 free base","exact_mass":497.239,"inchikey":"HXOYZOFSGAXBOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.247,"smiles":"CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12","spectrum_id":"CCMSLIB00016228676","spectrum_index":16191},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EX-1314 free base","exact_mass":497.239,"inchikey":"HXOYZOFSGAXBOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.229,"smiles":"CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12","spectrum_id":"CCMSLIB00016228677","spectrum_index":16192},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EX-1314 free base","exact_mass":497.239,"inchikey":"HXOYZOFSGAXBOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.203,"smiles":"CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12","spectrum_id":"CCMSLIB00016228678","spectrum_index":16193},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIT-039","exact_mass":315.122,"inchikey":"VRKZHYSJZOUICG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.112,"smiles":"Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1","spectrum_id":"CCMSLIB00016228679","spectrum_index":16194},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000054999","exact_mass":362.111,"inchikey":"MBXHULDEJNNQLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.101,"smiles":"Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228680","spectrum_index":16195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000054999","exact_mass":362.111,"inchikey":"MBXHULDEJNNQLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.119,"smiles":"Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228681","spectrum_index":16196},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005621282","exact_mass":387.143,"inchikey":"SEPUIXHISUZJQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.133,"smiles":"CC1(C)OC2C(CO)OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C2O1","spectrum_id":"CCMSLIB00016228682","spectrum_index":16197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005621282","exact_mass":387.143,"inchikey":"SEPUIXHISUZJQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.151,"smiles":"CC1(C)OC2C(CO)OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C2O1","spectrum_id":"CCMSLIB00016228683","spectrum_index":16198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4470069","exact_mass":399.123,"inchikey":"MBKYLPOPYYLTNW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.131,"smiles":"CNC(=O)CC1COc2c(ccc(F)c2)N1C(=O)c1cc2c(cc1)OCC(=O)N2","spectrum_id":"CCMSLIB00016228684","spectrum_index":16199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":380.17,"inchikey":"OGLXUDVLGAPUAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.178,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228685","spectrum_index":16200},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alicapistat","exact_mass":433.2,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.19,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016228686","spectrum_index":16201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alicapistat","exact_mass":433.2,"inchikey":"MMLDHJRGTZHNHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.208,"smiles":"O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1","spectrum_id":"CCMSLIB00016228687","spectrum_index":16202},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.049,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016228688","spectrum_index":16203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loviride","exact_mass":350.059,"inchikey":"CJPLEFFCVDQQFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.066,"smiles":"CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1","spectrum_id":"CCMSLIB00016228689","spectrum_index":16204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rupintrivir","exact_mass":598.279,"inchikey":"CAYJBRBGZBCZKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.287,"smiles":"CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1","spectrum_id":"CCMSLIB00016228690","spectrum_index":16205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"clofazimine","exact_mass":472.122,"inchikey":"WDQPAMHFFCXSNU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.13,"smiles":"CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016228691","spectrum_index":16206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.18,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016228692","spectrum_index":16207},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pnu-103017","exact_mass":504.172,"inchikey":"VCYQENLVFRTJIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.162,"smiles":"N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1","spectrum_id":"CCMSLIB00016228693","spectrum_index":16208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FIT-039","exact_mass":315.121,"inchikey":"VRKZHYSJZOUICG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.129,"smiles":"Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1","spectrum_id":"CCMSLIB00016228694","spectrum_index":16209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H3B-6527","exact_mass":628.206,"inchikey":"MBWRLLRCTIYXDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":629.214,"smiles":"C=CC(=O)Nc1c(Nc2cc(N(C)C(=O)Nc3c(Cl)c(OC)cc(OC)c3Cl)ncn2)ccc(N2CCN(CC)CC2)c1","spectrum_id":"CCMSLIB00016228695","spectrum_index":16210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sertraline","exact_mass":305.074,"inchikey":"VGKDLMBJGBXTGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.081,"smiles":"CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016228696","spectrum_index":16211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":621.222,"inchikey":"DVGBCHDWXHKMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":622.229,"smiles":"CC(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C","spectrum_id":"CCMSLIB00016228697","spectrum_index":16212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elexacaftor","exact_mass":597.235,"inchikey":"MVRHVFSOIWFBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.242,"smiles":"Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016228698","spectrum_index":16213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":310.153,"inchikey":"WSDVIAJWPWLNGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.161,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NC1CC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228699","spectrum_index":16214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Scriptene","exact_mass":565.143,"inchikey":"XURFYCWNUGWGDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.151,"smiles":"Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4cnc5c4[nH]cnc5=O)O3)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228701","spectrum_index":16215},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Scriptene","exact_mass":565.143,"inchikey":"XURFYCWNUGWGDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.133,"smiles":"Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4cnc5c4[nH]cnc5=O)O3)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228702","spectrum_index":16216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.167,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016228703","spectrum_index":16217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2292767","exact_mass":512.185,"inchikey":"NLUPPCTVKHDVIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.192,"smiles":"COc1c(NS(C)(=O)=O)cc(-c2cc(-c3ncc(CN4CC(C)OC(C)C4)o3)c3cn[nH]c3c2)cn1","spectrum_id":"CCMSLIB00016228705","spectrum_index":16218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losartan carboxylic acid","exact_mass":436.141,"inchikey":"ZEUXAIYYDDCIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.149,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016228707","spectrum_index":16219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":464.227,"inchikey":"VMEUCGKZNXKUNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.235,"smiles":"CCC(CC)C(=O)OC1C(CO)OC(C#N)(n2ccc(N)nc2=O)C1OC(=O)C(CC)CC","spectrum_id":"CCMSLIB00016228709","spectrum_index":16220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alprostadil","exact_mass":354.239,"inchikey":"GMVPRGQOIOIIMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.247,"smiles":"CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O","spectrum_id":"CCMSLIB00016228710","spectrum_index":16221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"H3B-6527","exact_mass":628.208,"inchikey":"MBWRLLRCTIYXDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":629.215,"smiles":"C=CC(=O)Nc1c(Nc2cc(N(C)C(=O)Nc3c(Cl)c(OC)cc(OC)c3Cl)ncn2)ccc(N2CCN(CC)CC2)c1","spectrum_id":"CCMSLIB00016228711","spectrum_index":16222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"sertraline","exact_mass":305.074,"inchikey":"VGKDLMBJGBXTGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.082,"smiles":"CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21","spectrum_id":"CCMSLIB00016228712","spectrum_index":16223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":621.221,"inchikey":"DVGBCHDWXHKMEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":622.229,"smiles":"CC(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C","spectrum_id":"CCMSLIB00016228713","spectrum_index":16224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elexacaftor","exact_mass":597.234,"inchikey":"MVRHVFSOIWFBTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":598.242,"smiles":"Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1","spectrum_id":"CCMSLIB00016228714","spectrum_index":16225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":310.153,"inchikey":"WSDVIAJWPWLNGJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.161,"smiles":"NC(Cc1ccc(O)cc1)C(=O)NC1CC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228715","spectrum_index":16226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"25030-31-3","exact_mass":346.069,"inchikey":"GNZLUJQJDPRUTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.077,"smiles":"Nc1c2ncn(C3OC(COS(N)(=O)=O)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016228716","spectrum_index":16227},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Scriptene","exact_mass":565.143,"inchikey":"XURFYCWNUGWGDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.133,"smiles":"Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4cnc5c4[nH]cnc5=O)O3)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228717","spectrum_index":16228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Scriptene","exact_mass":565.143,"inchikey":"XURFYCWNUGWGDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.151,"smiles":"Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4cnc5c4[nH]cnc5=O)O3)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228718","spectrum_index":16229},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.149,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016228719","spectrum_index":16230},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.123,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016228720","spectrum_index":16231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Camostat","exact_mass":398.159,"inchikey":"XASIMHXSUQUHLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.167,"smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1","spectrum_id":"CCMSLIB00016228721","spectrum_index":16232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2292767","exact_mass":512.185,"inchikey":"NLUPPCTVKHDVIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.193,"smiles":"COc1c(NS(C)(=O)=O)cc(-c2cc(-c3ncc(CN4CC(C)OC(C)C4)o3)c3cn[nH]c3c2)cn1","spectrum_id":"CCMSLIB00016228722","spectrum_index":16233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Losartan carboxylic acid","exact_mass":436.142,"inchikey":"ZEUXAIYYDDCIRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.149,"smiles":"CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016228724","spectrum_index":16234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-90-8","exact_mass":316.064,"inchikey":"QCNJQJJFXFJVCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.072,"smiles":"O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228725","spectrum_index":16235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":464.228,"inchikey":"VMEUCGKZNXKUNK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.235,"smiles":"CCC(CC)C(=O)OC1C(CO)OC(C#N)(n2ccc(N)nc2=O)C1OC(=O)C(CC)CC","spectrum_id":"CCMSLIB00016228726","spectrum_index":16236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"alprostadil","exact_mass":354.238,"inchikey":"GMVPRGQOIOIIMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.246,"smiles":"CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O","spectrum_id":"CCMSLIB00016228727","spectrum_index":16237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tromantadine","exact_mass":280.215,"inchikey":"UXQDWARBDDDTKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.223,"smiles":"CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016228728","spectrum_index":16238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brequinar","exact_mass":375.108,"inchikey":"PHEZJEYUWHETKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.116,"smiles":"Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O","spectrum_id":"CCMSLIB00016228729","spectrum_index":16239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Halofantrine","exact_mass":499.166,"inchikey":"FOHHNHSLJDZUGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.174,"smiles":"CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1","spectrum_id":"CCMSLIB00016228730","spectrum_index":16240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":345.117,"inchikey":"XUADGCIUOHZTTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.125,"smiles":"CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228731","spectrum_index":16241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taletrectinib (free base)","exact_mass":405.197,"inchikey":"HEVHTYMYEMEBPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.205,"smiles":"CC(N)COc1ccc(-c2cnc3ccc(NC(C)c4cc(F)ccc4)nn23)cc1","spectrum_id":"CCMSLIB00016228732","spectrum_index":16242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baricitinib","exact_mass":371.117,"inchikey":"XUZMWHLSFXCVMG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.125,"smiles":"CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1","spectrum_id":"CCMSLIB00016228733","spectrum_index":16243},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":361.139,"inchikey":"ZKEJNSKDWXBBJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.129,"smiles":"C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228734","spectrum_index":16244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":361.139,"inchikey":"ZKEJNSKDWXBBJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.147,"smiles":"C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228735","spectrum_index":16245},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":329.14,"inchikey":"JENQKQULWYRSBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.13,"smiles":"CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F","spectrum_id":"CCMSLIB00016228736","spectrum_index":16246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":329.139,"inchikey":"JENQKQULWYRSBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.147,"smiles":"CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F","spectrum_id":"CCMSLIB00016228737","spectrum_index":16247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MFCD31814089","exact_mass":525.248,"inchikey":"XIIOFHFUYBLOLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.256,"smiles":"COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1","spectrum_id":"CCMSLIB00016228738","spectrum_index":16248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":330.123,"inchikey":"UASGMHVBMFQTIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.131,"smiles":"CC(C)C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1(C)F","spectrum_id":"CCMSLIB00016228739","spectrum_index":16249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":422.18,"inchikey":"FWLVGQMFWPRMIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.188,"smiles":"C#Cc1cn(C2(C(N)=O)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N","spectrum_id":"CCMSLIB00016228740","spectrum_index":16250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arbemnifosbuvir","exact_mass":581.216,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.224,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016228741","spectrum_index":16251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.214,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016228743","spectrum_index":16252},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.196,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016228744","spectrum_index":16253},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":392.17,"inchikey":"ZIDOSGGTPOEHSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.16,"smiles":"CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1","spectrum_id":"CCMSLIB00016228745","spectrum_index":16254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":392.17,"inchikey":"ZIDOSGGTPOEHSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.178,"smiles":"CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1","spectrum_id":"CCMSLIB00016228746","spectrum_index":16255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":580.141,"inchikey":"YDHOVZZEPCZAPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.148,"smiles":"CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228747","spectrum_index":16256},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":580.141,"inchikey":"YDHOVZZEPCZAPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.13,"smiles":"CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228748","spectrum_index":16257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":553.157,"inchikey":"UROUYSDXPMWNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.165,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228749","spectrum_index":16258},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":553.157,"inchikey":"UROUYSDXPMWNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.147,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228750","spectrum_index":16259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13929257","exact_mass":530.236,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.243,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016228751","spectrum_index":16260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":417.202,"inchikey":"NDAKTCAZYIEUPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.21,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228752","spectrum_index":16261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160780","exact_mass":360.135,"inchikey":"WIQDKBBHMUFXBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.143,"smiles":"CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl","spectrum_id":"CCMSLIB00016228753","spectrum_index":16262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nebivolol","exact_mass":405.176,"inchikey":"KOHIRBRYDXPAMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.184,"smiles":"OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1","spectrum_id":"CCMSLIB00016228754","spectrum_index":16263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":404.169,"inchikey":"BBXJPIZHJPRABV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.177,"smiles":"C#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N","spectrum_id":"CCMSLIB00016228756","spectrum_index":16264},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doravirine","exact_mass":425.05,"inchikey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.04,"smiles":"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O","spectrum_id":"CCMSLIB00016228757","spectrum_index":16265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doravirine","exact_mass":425.05,"inchikey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.058,"smiles":"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O","spectrum_id":"CCMSLIB00016228758","spectrum_index":16266},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-538158","exact_mass":309.101,"inchikey":"JLUPGSPHOGFEOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.091,"smiles":"CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O","spectrum_id":"CCMSLIB00016228759","spectrum_index":16267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-90-8","exact_mass":316.064,"inchikey":"QCNJQJJFXFJVCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.071,"smiles":"O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228761","spectrum_index":16268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":529.083,"inchikey":"RROMPAUEIXTERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.09,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228762","spectrum_index":16269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talviraline","exact_mass":340.091,"inchikey":"GWKIPRVERALPRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.099,"smiles":"COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C","spectrum_id":"CCMSLIB00016228763","spectrum_index":16270},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161155","exact_mass":602.335,"inchikey":"ACDSTTDXRYHRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.325,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O","spectrum_id":"CCMSLIB00016228764","spectrum_index":16271},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161155","exact_mass":602.335,"inchikey":"ACDSTTDXRYHRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.332,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O","spectrum_id":"CCMSLIB00016228765","spectrum_index":16272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD161155","exact_mass":602.335,"inchikey":"ACDSTTDXRYHRGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.343,"smiles":"CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O","spectrum_id":"CCMSLIB00016228766","spectrum_index":16273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZSTK474","exact_mass":417.173,"inchikey":"HGVNLRPZOWWDKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.181,"smiles":"FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1","spectrum_id":"CCMSLIB00016228767","spectrum_index":16274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UC10","exact_mass":350.086,"inchikey":"PLGIIOKXCKDKEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.094,"smiles":"Cc1c(C(=S)Nc2cc(C=NOC(C)(C)C)c(Cl)cc2)cco1","spectrum_id":"CCMSLIB00016228768","spectrum_index":16275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taletrectinib (free base)","exact_mass":405.196,"inchikey":"HEVHTYMYEMEBPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.204,"smiles":"CC(N)COc1ccc(-c2cnc3ccc(NC(C)c4cc(F)ccc4)nn23)cc1","spectrum_id":"CCMSLIB00016228769","spectrum_index":16276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160780","exact_mass":360.135,"inchikey":"WIQDKBBHMUFXBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.143,"smiles":"CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl","spectrum_id":"CCMSLIB00016228770","spectrum_index":16277},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":345.118,"inchikey":"XUADGCIUOHZTTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.107,"smiles":"CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228771","spectrum_index":16278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":345.118,"inchikey":"XUADGCIUOHZTTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.126,"smiles":"CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228772","spectrum_index":16279},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":361.139,"inchikey":"ZKEJNSKDWXBBJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.129,"smiles":"C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228773","spectrum_index":16280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":361.139,"inchikey":"ZKEJNSKDWXBBJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.147,"smiles":"C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228774","spectrum_index":16281},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":329.139,"inchikey":"JENQKQULWYRSBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.129,"smiles":"CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F","spectrum_id":"CCMSLIB00016228775","spectrum_index":16282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tromantadine","exact_mass":280.216,"inchikey":"UXQDWARBDDDTKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.224,"smiles":"CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016228776","spectrum_index":16283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MFCD31814089","exact_mass":525.249,"inchikey":"XIIOFHFUYBLOLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.257,"smiles":"COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1","spectrum_id":"CCMSLIB00016228778","spectrum_index":16284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":330.122,"inchikey":"UASGMHVBMFQTIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.13,"smiles":"CC(C)C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1(C)F","spectrum_id":"CCMSLIB00016228779","spectrum_index":16285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":422.181,"inchikey":"FWLVGQMFWPRMIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.189,"smiles":"C#Cc1cn(C2(C(N)=O)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N","spectrum_id":"CCMSLIB00016228780","spectrum_index":16286},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.196,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016228781","spectrum_index":16287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.214,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016228782","spectrum_index":16288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arbemnifosbuvir","exact_mass":581.216,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.224,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016228783","spectrum_index":16289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":392.17,"inchikey":"ZIDOSGGTPOEHSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.178,"smiles":"CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1","spectrum_id":"CCMSLIB00016228784","spectrum_index":16290},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":580.141,"inchikey":"YDHOVZZEPCZAPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.131,"smiles":"CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228785","spectrum_index":16291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":580.141,"inchikey":"YDHOVZZEPCZAPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.149,"smiles":"CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228786","spectrum_index":16292},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":553.157,"inchikey":"UROUYSDXPMWNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.147,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228787","spectrum_index":16293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":553.157,"inchikey":"UROUYSDXPMWNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.165,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228788","spectrum_index":16294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13929257","exact_mass":530.235,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.243,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016228789","spectrum_index":16295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":417.202,"inchikey":"NDAKTCAZYIEUPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.209,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228790","spectrum_index":16296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":404.17,"inchikey":"BBXJPIZHJPRABV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.177,"smiles":"C#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N","spectrum_id":"CCMSLIB00016228791","spectrum_index":16297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doravirine","exact_mass":425.051,"inchikey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.058,"smiles":"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O","spectrum_id":"CCMSLIB00016228792","spectrum_index":16298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-538158","exact_mass":309.101,"inchikey":"JLUPGSPHOGFEOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.109,"smiles":"CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O","spectrum_id":"CCMSLIB00016228793","spectrum_index":16299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brequinar","exact_mass":375.108,"inchikey":"PHEZJEYUWHETKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.116,"smiles":"Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O","spectrum_id":"CCMSLIB00016228794","spectrum_index":16300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-90-8","exact_mass":316.064,"inchikey":"QCNJQJJFXFJVCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.071,"smiles":"O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228796","spectrum_index":16301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":529.083,"inchikey":"RROMPAUEIXTERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.091,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228797","spectrum_index":16302},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":529.083,"inchikey":"RROMPAUEIXTERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.072,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228798","spectrum_index":16303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talviraline","exact_mass":340.091,"inchikey":"GWKIPRVERALPRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.099,"smiles":"COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C","spectrum_id":"CCMSLIB00016228799","spectrum_index":16304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZSTK474","exact_mass":417.173,"inchikey":"HGVNLRPZOWWDKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.181,"smiles":"FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1","spectrum_id":"CCMSLIB00016228800","spectrum_index":16305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Taletrectinib (free base)","exact_mass":405.197,"inchikey":"HEVHTYMYEMEBPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.204,"smiles":"CC(N)COc1ccc(-c2cnc3ccc(NC(C)c4cc(F)ccc4)nn23)cc1","spectrum_id":"CCMSLIB00016228801","spectrum_index":16306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD160780","exact_mass":360.135,"inchikey":"WIQDKBBHMUFXBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.143,"smiles":"CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl","spectrum_id":"CCMSLIB00016228802","spectrum_index":16307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-538158","exact_mass":309.101,"inchikey":"JLUPGSPHOGFEOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.108,"smiles":"CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O","spectrum_id":"CCMSLIB00016228803","spectrum_index":16308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inosine 5'-sulfate","exact_mass":348.037,"inchikey":"IGYLPKLXFDOQGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.045,"smiles":"O=c1nc[nH]c2c1ncn2C1OC(COS(=O)(=O)O)C(O)C1O","spectrum_id":"CCMSLIB00016228804","spectrum_index":16309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":345.117,"inchikey":"XUADGCIUOHZTTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.125,"smiles":"CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228805","spectrum_index":16310},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":345.117,"inchikey":"XUADGCIUOHZTTC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.107,"smiles":"CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228806","spectrum_index":16311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":361.139,"inchikey":"ZKEJNSKDWXBBJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.146,"smiles":"C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228807","spectrum_index":16312},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":329.139,"inchikey":"JENQKQULWYRSBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.129,"smiles":"CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F","spectrum_id":"CCMSLIB00016228808","spectrum_index":16313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tromantadine","exact_mass":280.215,"inchikey":"UXQDWARBDDDTKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.223,"smiles":"CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016228809","spectrum_index":16314},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tromantadine","exact_mass":280.215,"inchikey":"UXQDWARBDDDTKG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.205,"smiles":"CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00016228810","spectrum_index":16315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MFCD31814089","exact_mass":525.249,"inchikey":"XIIOFHFUYBLOLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.257,"smiles":"COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1","spectrum_id":"CCMSLIB00016228811","spectrum_index":16316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":330.122,"inchikey":"UASGMHVBMFQTIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.13,"smiles":"CC(C)C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1(C)F","spectrum_id":"CCMSLIB00016228812","spectrum_index":16317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":422.18,"inchikey":"FWLVGQMFWPRMIR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.188,"smiles":"C#Cc1cn(C2(C(N)=O)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N","spectrum_id":"CCMSLIB00016228813","spectrum_index":16318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.214,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016228814","spectrum_index":16319},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide","exact_mass":440.206,"inchikey":"KVDRFBPETGPOMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.196,"smiles":"CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1","spectrum_id":"CCMSLIB00016228815","spectrum_index":16320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arbemnifosbuvir","exact_mass":581.216,"inchikey":"OISLSHLAXHALQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.224,"smiles":"CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1","spectrum_id":"CCMSLIB00016228816","spectrum_index":16321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":392.17,"inchikey":"ZIDOSGGTPOEHSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.178,"smiles":"CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1","spectrum_id":"CCMSLIB00016228817","spectrum_index":16322},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":580.142,"inchikey":"YDHOVZZEPCZAPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.131,"smiles":"CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228818","spectrum_index":16323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":580.142,"inchikey":"YDHOVZZEPCZAPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.149,"smiles":"CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228819","spectrum_index":16324},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":553.157,"inchikey":"UROUYSDXPMWNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.147,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228820","spectrum_index":16325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":553.157,"inchikey":"UROUYSDXPMWNSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.165,"smiles":"CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1","spectrum_id":"CCMSLIB00016228821","spectrum_index":16326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL13929257","exact_mass":530.236,"inchikey":"SGOUGBWRPWPQJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.244,"smiles":"CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1","spectrum_id":"CCMSLIB00016228822","spectrum_index":16327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":417.202,"inchikey":"NDAKTCAZYIEUPZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.21,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228823","spectrum_index":16328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":404.17,"inchikey":"BBXJPIZHJPRABV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.178,"smiles":"C#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N","spectrum_id":"CCMSLIB00016228824","spectrum_index":16329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Doravirine","exact_mass":425.05,"inchikey":"ZIAOVIPSKUPPQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.058,"smiles":"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O","spectrum_id":"CCMSLIB00016228825","spectrum_index":16330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Brequinar","exact_mass":375.107,"inchikey":"PHEZJEYUWHETKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.115,"smiles":"Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O","spectrum_id":"CCMSLIB00016228827","spectrum_index":16331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":529.082,"inchikey":"RROMPAUEIXTERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.09,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228829","spectrum_index":16332},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":529.082,"inchikey":"RROMPAUEIXTERN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.072,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228830","spectrum_index":16333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Talviraline","exact_mass":340.092,"inchikey":"GWKIPRVERALPRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.1,"smiles":"COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C","spectrum_id":"CCMSLIB00016228831","spectrum_index":16334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ZSTK474","exact_mass":417.173,"inchikey":"HGVNLRPZOWWDKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.181,"smiles":"FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1","spectrum_id":"CCMSLIB00016228832","spectrum_index":16335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MSX-122","exact_mass":292.144,"inchikey":"PXZXYRKDDXKDTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.152,"smiles":"c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1","spectrum_id":"CCMSLIB00016228833","spectrum_index":16336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silmitasertib","exact_mass":349.062,"inchikey":"MUOKSQABCJCOPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.07,"smiles":"O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1","spectrum_id":"CCMSLIB00016228834","spectrum_index":16337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3115364","exact_mass":444.06,"inchikey":"MHFWLMIUMATRAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.068,"smiles":"N#Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3c4ccccc4n[nH]3)c2=O)cc(Cl)c1","spectrum_id":"CCMSLIB00016228835","spectrum_index":16338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037480383","exact_mass":347.148,"inchikey":"SSTOCOHQPICFKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.156,"smiles":"O=c1nc(NCCc2ccccc2)ccn1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228836","spectrum_index":16339},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037480383","exact_mass":347.148,"inchikey":"SSTOCOHQPICFKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.138,"smiles":"O=c1nc(NCCc2ccccc2)ccn1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228837","spectrum_index":16340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LML134","exact_mass":375.227,"inchikey":"BVUJMFFRMZRNAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.235,"smiles":"Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O","spectrum_id":"CCMSLIB00016228838","spectrum_index":16341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8742523","exact_mass":281.149,"inchikey":"WCVAQTAWZONXTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.157,"smiles":"CC(C)OCOCCCOn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016228839","spectrum_index":16342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":451.134,"inchikey":"VAOWFBIAKCKHTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.142,"smiles":"CC(=O)Nc1nc(=O)c2c([nH]1)n(C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)cn2","spectrum_id":"CCMSLIB00016228840","spectrum_index":16343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.244,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.252,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016228841","spectrum_index":16344},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BP 897","exact_mass":417.242,"inchikey":"MNHDKMDLOJSCGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.232,"smiles":"COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1","spectrum_id":"CCMSLIB00016228843","spectrum_index":16345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BP 897","exact_mass":417.242,"inchikey":"MNHDKMDLOJSCGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.25,"smiles":"COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1","spectrum_id":"CCMSLIB00016228844","spectrum_index":16346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005605439","exact_mass":449.158,"inchikey":"NCTJUBXGPJXNME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.166,"smiles":"Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)nc1N","spectrum_id":"CCMSLIB00016228846","spectrum_index":16347},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6885494","exact_mass":529.222,"inchikey":"XMBLVFBRAADPJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.212,"smiles":"COc1ccc(C(OCC2OC(n3ccc(N)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016228847","spectrum_index":16348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6885494","exact_mass":529.222,"inchikey":"XMBLVFBRAADPJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.23,"smiles":"COc1ccc(C(OCC2OC(n3ccc(N)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016228848","spectrum_index":16349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emivirine","exact_mass":302.163,"inchikey":"MLILORUFDVLTSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.171,"smiles":"CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228849","spectrum_index":16350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":592.071,"inchikey":"CXVLEFXYPDSUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":593.079,"smiles":"Cc1cn(C2CC(N=[N+]=[N-])C(COP3(F)=NP(F)(Oc4ccccc4)=NP4(=N3)OCCO4)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228850","spectrum_index":16351},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":592.071,"inchikey":"CXVLEFXYPDSUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":615.061,"smiles":"Cc1cn(C2CC(N=[N+]=[N-])C(COP3(F)=NP(F)(Oc4ccccc4)=NP4(=N3)OCCO4)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228851","spectrum_index":16352},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":678.133,"inchikey":"RANSCHNBQJJIDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":701.122,"smiles":"Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12","spectrum_id":"CCMSLIB00016228852","spectrum_index":16353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":678.134,"inchikey":"RANSCHNBQJJIDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":679.141,"smiles":"Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12","spectrum_id":"CCMSLIB00016228853","spectrum_index":16354},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":678.134,"inchikey":"RANSCHNBQJJIDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":661.131,"smiles":"Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12","spectrum_id":"CCMSLIB00016228854","spectrum_index":16355},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.252,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.249,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016228855","spectrum_index":16356},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.252,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.242,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016228856","spectrum_index":16357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MSX-122","exact_mass":292.144,"inchikey":"PXZXYRKDDXKDTK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.152,"smiles":"c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1","spectrum_id":"CCMSLIB00016228857","spectrum_index":16358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3115364","exact_mass":444.06,"inchikey":"MHFWLMIUMATRAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.068,"smiles":"N#Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3c4ccccc4n[nH]3)c2=O)cc(Cl)c1","spectrum_id":"CCMSLIB00016228858","spectrum_index":16359},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037480383","exact_mass":347.149,"inchikey":"SSTOCOHQPICFKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.138,"smiles":"O=c1nc(NCCc2ccccc2)ccn1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228859","spectrum_index":16360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037480383","exact_mass":347.149,"inchikey":"SSTOCOHQPICFKY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.156,"smiles":"O=c1nc(NCCc2ccccc2)ccn1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016228860","spectrum_index":16361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LML134","exact_mass":375.227,"inchikey":"BVUJMFFRMZRNAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.235,"smiles":"Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O","spectrum_id":"CCMSLIB00016228861","spectrum_index":16362},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8742523","exact_mass":281.149,"inchikey":"WCVAQTAWZONXTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.139,"smiles":"CC(C)OCOCCCOn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016228862","spectrum_index":16363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL8742523","exact_mass":281.149,"inchikey":"WCVAQTAWZONXTN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.157,"smiles":"CC(C)OCOCCCOn1cnc2cnc(N)nc21","spectrum_id":"CCMSLIB00016228863","spectrum_index":16364},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":451.134,"inchikey":"VAOWFBIAKCKHTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.124,"smiles":"CC(=O)Nc1nc(=O)c2c([nH]1)n(C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)cn2","spectrum_id":"CCMSLIB00016228864","spectrum_index":16365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":451.134,"inchikey":"VAOWFBIAKCKHTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.142,"smiles":"CC(=O)Nc1nc(=O)c2c([nH]1)n(C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)cn2","spectrum_id":"CCMSLIB00016228865","spectrum_index":16366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.244,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.252,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016228866","spectrum_index":16367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Prulifloxacin","exact_mass":461.106,"inchikey":"PWNMXPDKBYZCOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.113,"smiles":"Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1","spectrum_id":"CCMSLIB00016228867","spectrum_index":16368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BP 897","exact_mass":417.242,"inchikey":"MNHDKMDLOJSCGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.25,"smiles":"COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1","spectrum_id":"CCMSLIB00016228868","spectrum_index":16369},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005605439","exact_mass":449.159,"inchikey":"NCTJUBXGPJXNME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.149,"smiles":"Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)nc1N","spectrum_id":"CCMSLIB00016228870","spectrum_index":16370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005605439","exact_mass":449.159,"inchikey":"NCTJUBXGPJXNME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.167,"smiles":"Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)nc1N","spectrum_id":"CCMSLIB00016228871","spectrum_index":16371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6885494","exact_mass":529.221,"inchikey":"XMBLVFBRAADPJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.229,"smiles":"COc1ccc(C(OCC2OC(n3ccc(N)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016228872","spectrum_index":16372},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL6885494","exact_mass":529.221,"inchikey":"XMBLVFBRAADPJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.211,"smiles":"COc1ccc(C(OCC2OC(n3ccc(N)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016228873","spectrum_index":16373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Silmitasertib","exact_mass":349.062,"inchikey":"MUOKSQABCJCOPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.07,"smiles":"O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1","spectrum_id":"CCMSLIB00016228874","spectrum_index":16374},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emivirine","exact_mass":302.163,"inchikey":"MLILORUFDVLTSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.153,"smiles":"CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228875","spectrum_index":16375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Emivirine","exact_mass":302.163,"inchikey":"MLILORUFDVLTSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.171,"smiles":"CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228876","spectrum_index":16376},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":592.071,"inchikey":"CXVLEFXYPDSUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":615.061,"smiles":"Cc1cn(C2CC(N=[N+]=[N-])C(COP3(F)=NP(F)(Oc4ccccc4)=NP4(=N3)OCCO4)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228877","spectrum_index":16377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":592.071,"inchikey":"CXVLEFXYPDSUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":593.079,"smiles":"Cc1cn(C2CC(N=[N+]=[N-])C(COP3(F)=NP(F)(Oc4ccccc4)=NP4(=N3)OCCO4)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228878","spectrum_index":16378},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":678.134,"inchikey":"RANSCHNBQJJIDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":701.124,"smiles":"Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12","spectrum_id":"CCMSLIB00016228879","spectrum_index":16379},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":678.134,"inchikey":"RANSCHNBQJJIDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":661.131,"smiles":"Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12","spectrum_id":"CCMSLIB00016228880","spectrum_index":16380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":678.134,"inchikey":"RANSCHNBQJJIDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":679.141,"smiles":"Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12","spectrum_id":"CCMSLIB00016228881","spectrum_index":16381},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ralimetinib","exact_mass":420.251,"inchikey":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.241,"smiles":"CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2","spectrum_id":"CCMSLIB00016228882","spectrum_index":16382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resiquimod","exact_mass":314.175,"inchikey":"BXNMTOQRYBFHNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.182,"smiles":"CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O","spectrum_id":"CCMSLIB00016228883","spectrum_index":16383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repinotan","exact_mass":400.146,"inchikey":"YGYBFMRFXNDIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.154,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016228884","spectrum_index":16384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TK9MSV53AD","exact_mass":353.174,"inchikey":"UECHVFIKTBUKTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.182,"smiles":"CCc1ccc2c(-c3cncc(C)c3)c(CCC(=O)O)c(COC)nn12","spectrum_id":"CCMSLIB00016228885","spectrum_index":16385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Obicetrapib","exact_mass":722.213,"inchikey":"NRWORBQAOQVYBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":723.221,"smiles":"CCOC(=O)N1c2c(cc(C(F)(F)F)cc2)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)CC1CC","spectrum_id":"CCMSLIB00016228886","spectrum_index":16386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dival-l-DC","exact_mass":425.228,"inchikey":"BPPMYUZIZUESBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.236,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)C(N)C(C)C","spectrum_id":"CCMSLIB00016228887","spectrum_index":16387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adu-S100 free acid","exact_mass":690.06,"inchikey":"IZJJFUQKKZFVLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":691.068,"smiles":"Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1","spectrum_id":"CCMSLIB00016228888","spectrum_index":16388},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":330.118,"inchikey":"SWGJILVREPPXPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.108,"smiles":"CN(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228889","spectrum_index":16389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":330.118,"inchikey":"SWGJILVREPPXPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.126,"smiles":"CN(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228890","spectrum_index":16390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linezolid","exact_mass":337.144,"inchikey":"TYZROVQLWOKYKF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.152,"smiles":"CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1","spectrum_id":"CCMSLIB00016228891","spectrum_index":16391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1876467-74-1","exact_mass":375.181,"inchikey":"YBXRSCXGRPSTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.189,"smiles":"CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1","spectrum_id":"CCMSLIB00016228892","spectrum_index":16392},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":375.191,"inchikey":"MCGYRJGIYGJWDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.181,"smiles":"C=C1C(CO)C(OC(=O)C(CC)CC)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228893","spectrum_index":16393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":375.191,"inchikey":"MCGYRJGIYGJWDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.199,"smiles":"C=C1C(CO)C(OC(=O)C(CC)CC)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228894","spectrum_index":16394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADEFOVIR DIPIVOXIL","exact_mass":501.2,"inchikey":"WOZSCQDILHKSGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.208,"smiles":"CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016228895","spectrum_index":16395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK-364735","exact_mass":371.129,"inchikey":"QWLNINWUBHHOLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.137,"smiles":"Cn1c(=O)c(C(=O)NCCO)c(O)c2c1cc(Cc1ccc(F)cc1)cn2","spectrum_id":"CCMSLIB00016228896","spectrum_index":16396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.17,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016228897","spectrum_index":16397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL5195325","exact_mass":511.193,"inchikey":"RBWMYPKAPIYTJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.201,"smiles":"CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C(C(=O)NC(C=O)CC3CCNC3=O)C21","spectrum_id":"CCMSLIB00016228898","spectrum_index":16398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":428.181,"inchikey":"CRMDHGYSKJPWQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.189,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C#N)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228899","spectrum_index":16399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":417.238,"inchikey":"UVEXLWZHULPJJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.246,"smiles":"C=C1C(COC(=O)CCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228900","spectrum_index":16400},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":417.238,"inchikey":"UVEXLWZHULPJJE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.228,"smiles":"C=C1C(COC(=O)CCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016228901","spectrum_index":16401},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repinotan","exact_mass":400.146,"inchikey":"YGYBFMRFXNDIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.135,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016228902","spectrum_index":16402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228903","spectrum_index":16403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIBA-4","exact_mass":532.171,"inchikey":"SUQDXZBTWJQATJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.179,"smiles":"CCC(C)C(NC(=O)c1ccccc1SSc1ccccc1C(=O)NC(C(=O)O)C(C)CC)C(=O)O","spectrum_id":"CCMSLIB00016228904","spectrum_index":16404},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIBA-4","exact_mass":532.171,"inchikey":"SUQDXZBTWJQATJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.161,"smiles":"CCC(C)C(NC(=O)c1ccccc1SSc1ccccc1C(=O)NC(C(=O)O)C(C)CC)C(=O)O","spectrum_id":"CCMSLIB00016228905","spectrum_index":16405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":563.162,"inchikey":"WOTMXIOXMUKHAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.169,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(OC(=O)Cc2ccccc2F)C1OC(=O)Cc1ccccc1F","spectrum_id":"CCMSLIB00016228906","spectrum_index":16406},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":563.162,"inchikey":"WOTMXIOXMUKHAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.151,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(OC(=O)Cc2ccccc2F)C1OC(=O)Cc1ccccc1F","spectrum_id":"CCMSLIB00016228907","spectrum_index":16407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"atorvastatin","exact_mass":558.253,"inchikey":"XUKUURHRXDUEBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.261,"smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016228908","spectrum_index":16408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":508.224,"inchikey":"RAVWDTHMIXAVBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.232,"smiles":"Cc1cn(C2CC(O)C(COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228909","spectrum_index":16409},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":508.224,"inchikey":"RAVWDTHMIXAVBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.214,"smiles":"Cc1cn(C2CC(O)C(COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228910","spectrum_index":16410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUTICASONE PROPIONATE","exact_mass":500.185,"inchikey":"WMWTYOKRWGGJOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.193,"smiles":"CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016228911","spectrum_index":16411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-48461","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.207,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016228912","spectrum_index":16412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adu-S100 free acid","exact_mass":690.058,"inchikey":"IZJJFUQKKZFVLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":691.066,"smiles":"Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1","spectrum_id":"CCMSLIB00016228913","spectrum_index":16413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resiquimod","exact_mass":314.175,"inchikey":"BXNMTOQRYBFHNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.183,"smiles":"CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O","spectrum_id":"CCMSLIB00016228914","spectrum_index":16414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUTICASONE PROPIONATE","exact_mass":500.184,"inchikey":"WMWTYOKRWGGJOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.192,"smiles":"CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016228915","spectrum_index":16415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dival-l-DC","exact_mass":425.227,"inchikey":"BPPMYUZIZUESBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.235,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)C(N)C(C)C","spectrum_id":"CCMSLIB00016228916","spectrum_index":16416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":330.117,"inchikey":"SWGJILVREPPXPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.125,"smiles":"CN(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228917","spectrum_index":16417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1876467-74-1","exact_mass":375.181,"inchikey":"YBXRSCXGRPSTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.189,"smiles":"CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1","spectrum_id":"CCMSLIB00016228919","spectrum_index":16418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repinotan","exact_mass":400.146,"inchikey":"YGYBFMRFXNDIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.154,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016228921","spectrum_index":16419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADEFOVIR DIPIVOXIL","exact_mass":501.199,"inchikey":"WOZSCQDILHKSGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.207,"smiles":"CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016228922","spectrum_index":16420},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.159,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016228923","spectrum_index":16421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.169,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016228924","spectrum_index":16422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL5195325","exact_mass":511.192,"inchikey":"RBWMYPKAPIYTJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.2,"smiles":"CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C(C(=O)NC(C=O)CC3CCNC3=O)C21","spectrum_id":"CCMSLIB00016228925","spectrum_index":16423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228927","spectrum_index":16424},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":563.161,"inchikey":"WOTMXIOXMUKHAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.151,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(OC(=O)Cc2ccccc2F)C1OC(=O)Cc1ccccc1F","spectrum_id":"CCMSLIB00016228928","spectrum_index":16425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":563.161,"inchikey":"WOTMXIOXMUKHAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.169,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(OC(=O)Cc2ccccc2F)C1OC(=O)Cc1ccccc1F","spectrum_id":"CCMSLIB00016228929","spectrum_index":16426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"atorvastatin","exact_mass":558.253,"inchikey":"XUKUURHRXDUEBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.261,"smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016228930","spectrum_index":16427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ebastine","exact_mass":469.298,"inchikey":"MJJALKDDGIKVBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.306,"smiles":"CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016228931","spectrum_index":16428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-48461","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.207,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016228932","spectrum_index":16429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Resiquimod","exact_mass":314.175,"inchikey":"BXNMTOQRYBFHNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.183,"smiles":"CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O","spectrum_id":"CCMSLIB00016228934","spectrum_index":16430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUTICASONE PROPIONATE","exact_mass":500.185,"inchikey":"WMWTYOKRWGGJOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.192,"smiles":"CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","spectrum_id":"CCMSLIB00016228935","spectrum_index":16431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dival-l-DC","exact_mass":425.227,"inchikey":"BPPMYUZIZUESBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.235,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)C(N)C(C)C","spectrum_id":"CCMSLIB00016228936","spectrum_index":16432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adu-S100 free acid","exact_mass":690.06,"inchikey":"IZJJFUQKKZFVLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":691.067,"smiles":"Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1","spectrum_id":"CCMSLIB00016228937","spectrum_index":16433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":330.118,"inchikey":"SWGJILVREPPXPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.125,"smiles":"CN(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016228938","spectrum_index":16434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1876467-74-1","exact_mass":375.182,"inchikey":"YBXRSCXGRPSTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.189,"smiles":"CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1","spectrum_id":"CCMSLIB00016228939","spectrum_index":16435},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1876467-74-1","exact_mass":375.182,"inchikey":"YBXRSCXGRPSTMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.171,"smiles":"CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1","spectrum_id":"CCMSLIB00016228940","spectrum_index":16436},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repinotan","exact_mass":400.146,"inchikey":"YGYBFMRFXNDIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.135,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016228941","spectrum_index":16437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repinotan","exact_mass":400.146,"inchikey":"YGYBFMRFXNDIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.154,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016228942","spectrum_index":16438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADEFOVIR DIPIVOXIL","exact_mass":501.199,"inchikey":"WOZSCQDILHKSGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.207,"smiles":"CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00016228943","spectrum_index":16439},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.159,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016228944","spectrum_index":16440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"losartan","exact_mass":422.162,"inchikey":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.17,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016228945","spectrum_index":16441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL5195325","exact_mass":511.192,"inchikey":"RBWMYPKAPIYTJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.2,"smiles":"CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C(C(=O)NC(C=O)CC3CCNC3=O)C21","spectrum_id":"CCMSLIB00016228946","spectrum_index":16442},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Repinotan","exact_mass":400.145,"inchikey":"YGYBFMRFXNDIPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.109,"smiles":"O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1","spectrum_id":"CCMSLIB00016228947","spectrum_index":16443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"214287-99-7","exact_mass":316.059,"inchikey":"UXDWYQAXEGVSPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.067,"smiles":"O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1","spectrum_id":"CCMSLIB00016228948","spectrum_index":16444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"atorvastatin","exact_mass":558.254,"inchikey":"XUKUURHRXDUEBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.261,"smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O","spectrum_id":"CCMSLIB00016228949","spectrum_index":16445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ebastine","exact_mass":469.299,"inchikey":"MJJALKDDGIKVBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.306,"smiles":"CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016228950","spectrum_index":16446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":508.225,"inchikey":"RAVWDTHMIXAVBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.232,"smiles":"Cc1cn(C2CC(O)C(COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228951","spectrum_index":16447},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":508.225,"inchikey":"RAVWDTHMIXAVBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.214,"smiles":"Cc1cn(C2CC(O)C(COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016228952","spectrum_index":16448},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-48461","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.189,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016228953","spectrum_index":16449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sch-48461","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.207,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016228954","spectrum_index":16450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S1RA","exact_mass":337.179,"inchikey":"DGPGXHRHNRYVDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.187,"smiles":"Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016228955","spectrum_index":16451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-243","exact_mass":519.086,"inchikey":"KJDAGXLMHXUAGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.094,"smiles":"NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O","spectrum_id":"CCMSLIB00016228956","spectrum_index":16452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3126865","exact_mass":406.014,"inchikey":"SHBDPJFAMJHMOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.022,"smiles":"Cc1nc(N)c2c(I)cn(C3OC(CO)C(O)C3O)c2n1","spectrum_id":"CCMSLIB00016228957","spectrum_index":16453},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofarabine","exact_mass":303.054,"inchikey":"WDDPHFBMKLOVOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.044,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1","spectrum_id":"CCMSLIB00016228958","spectrum_index":16454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.15,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.158,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016228959","spectrum_index":16455},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.15,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.147,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016228960","spectrum_index":16456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005605469","exact_mass":345.133,"inchikey":"VYJDMDIVDHHLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.14,"smiles":"Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016228963","spectrum_index":16457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valemetostat","exact_mass":487.224,"inchikey":"SSDRNUPMYCFXGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.232,"smiles":"Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1","spectrum_id":"CCMSLIB00016228964","spectrum_index":16458},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE","exact_mass":366.062,"inchikey":"RYHDUKPCPIZKRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.052,"smiles":"O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1","spectrum_id":"CCMSLIB00016228965","spectrum_index":16459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE","exact_mass":366.062,"inchikey":"RYHDUKPCPIZKRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.07,"smiles":"O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1","spectrum_id":"CCMSLIB00016228966","spectrum_index":16460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2518260","exact_mass":377.114,"inchikey":"AWTGBYSSJLANAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.121,"smiles":"C#CC1(COC(C)=O)OC(n2cnc3c(N)nc(F)nc32)CC1OC(C)=O","spectrum_id":"CCMSLIB00016228967","spectrum_index":16461},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raltegravir","exact_mass":444.156,"inchikey":"CZFFBEXEKNGXKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.146,"smiles":"Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1","spectrum_id":"CCMSLIB00016228968","spectrum_index":16462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Raltegravir","exact_mass":444.156,"inchikey":"CZFFBEXEKNGXKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.164,"smiles":"Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1","spectrum_id":"CCMSLIB00016228969","spectrum_index":16463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHA-690509","exact_mass":331.135,"inchikey":"NFSKEXQRNDSSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.143,"smiles":"CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1","spectrum_id":"CCMSLIB00016228970","spectrum_index":16464},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHA-690509","exact_mass":331.135,"inchikey":"NFSKEXQRNDSSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.125,"smiles":"CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1","spectrum_id":"CCMSLIB00016228971","spectrum_index":16465},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2798745","exact_mass":460.223,"inchikey":"URCMKDJBULWNAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.212,"smiles":"CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1","spectrum_id":"CCMSLIB00016228972","spectrum_index":16466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2798745","exact_mass":460.223,"inchikey":"URCMKDJBULWNAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.23,"smiles":"CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1","spectrum_id":"CCMSLIB00016228973","spectrum_index":16467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":461.192,"inchikey":"SRKWRBNJPKKKHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.199,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016228974","spectrum_index":16468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ChemDiv1_024591","exact_mass":461.143,"inchikey":"QCGYEFHYQACXPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.15,"smiles":"CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016228975","spectrum_index":16469},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ChemDiv1_024591","exact_mass":461.143,"inchikey":"QCGYEFHYQACXPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.133,"smiles":"CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016228976","spectrum_index":16470},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-041","exact_mass":392.11,"inchikey":"JZGLECLGVQRPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.1,"smiles":"CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016228977","spectrum_index":16471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-041","exact_mass":392.11,"inchikey":"JZGLECLGVQRPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.117,"smiles":"CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016228978","spectrum_index":16472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"manidipine","exact_mass":610.279,"inchikey":"ANEBWFXPVPTEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.286,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016228979","spectrum_index":16473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S1RA","exact_mass":337.179,"inchikey":"DGPGXHRHNRYVDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.187,"smiles":"Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016228980","spectrum_index":16474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-243","exact_mass":519.086,"inchikey":"KJDAGXLMHXUAGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.094,"smiles":"NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O","spectrum_id":"CCMSLIB00016228981","spectrum_index":16475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"manidipine","exact_mass":610.278,"inchikey":"ANEBWFXPVPTEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.285,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016228982","spectrum_index":16476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lisdexamfetamine","exact_mass":263.2,"inchikey":"VOBHXZCDAVEXEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.208,"smiles":"CC(Cc1ccccc1)NC(=O)C(N)CCCCN","spectrum_id":"CCMSLIB00016228984","spectrum_index":16477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3126865","exact_mass":406.014,"inchikey":"SHBDPJFAMJHMOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.022,"smiles":"Cc1nc(N)c2c(I)cn(C3OC(CO)C(O)C3O)c2n1","spectrum_id":"CCMSLIB00016228985","spectrum_index":16478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofarabine","exact_mass":303.053,"inchikey":"WDDPHFBMKLOVOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.061,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1","spectrum_id":"CCMSLIB00016228987","spectrum_index":16479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.149,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.157,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016228988","spectrum_index":16480},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005605469","exact_mass":345.133,"inchikey":"VYJDMDIVDHHLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.096,"smiles":"Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016228989","spectrum_index":16481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005605469","exact_mass":345.133,"inchikey":"VYJDMDIVDHHLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.141,"smiles":"Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016228990","spectrum_index":16482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valemetostat","exact_mass":487.225,"inchikey":"SSDRNUPMYCFXGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.232,"smiles":"Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1","spectrum_id":"CCMSLIB00016228992","spectrum_index":16483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE","exact_mass":366.062,"inchikey":"RYHDUKPCPIZKRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.07,"smiles":"O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1","spectrum_id":"CCMSLIB00016228993","spectrum_index":16484},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE","exact_mass":366.062,"inchikey":"RYHDUKPCPIZKRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.052,"smiles":"O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1","spectrum_id":"CCMSLIB00016228994","spectrum_index":16485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2518260","exact_mass":377.114,"inchikey":"AWTGBYSSJLANAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.122,"smiles":"C#CC1(COC(C)=O)OC(n2cnc3c(N)nc(F)nc32)CC1OC(C)=O","spectrum_id":"CCMSLIB00016228995","spectrum_index":16486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHA-690509","exact_mass":331.136,"inchikey":"NFSKEXQRNDSSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.144,"smiles":"CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1","spectrum_id":"CCMSLIB00016228996","spectrum_index":16487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2798745","exact_mass":460.222,"inchikey":"URCMKDJBULWNAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.229,"smiles":"CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1","spectrum_id":"CCMSLIB00016228999","spectrum_index":16488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":461.191,"inchikey":"SRKWRBNJPKKKHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.199,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016229000","spectrum_index":16489},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ChemDiv1_024591","exact_mass":461.144,"inchikey":"QCGYEFHYQACXPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.133,"smiles":"CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229001","spectrum_index":16490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ChemDiv1_024591","exact_mass":461.142,"inchikey":"QCGYEFHYQACXPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.15,"smiles":"CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229002","spectrum_index":16491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-041","exact_mass":392.109,"inchikey":"JZGLECLGVQRPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.117,"smiles":"CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016229004","spectrum_index":16492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S1RA","exact_mass":337.18,"inchikey":"DGPGXHRHNRYVDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.188,"smiles":"Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016229005","spectrum_index":16493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-243","exact_mass":519.086,"inchikey":"KJDAGXLMHXUAGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.094,"smiles":"NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O","spectrum_id":"CCMSLIB00016229006","spectrum_index":16494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"manidipine","exact_mass":610.28,"inchikey":"ANEBWFXPVPTEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.288,"smiles":"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1","spectrum_id":"CCMSLIB00016229007","spectrum_index":16495},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lisdexamfetamine","exact_mass":263.2,"inchikey":"VOBHXZCDAVEXEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.189,"smiles":"CC(Cc1ccccc1)NC(=O)C(N)CCCCN","spectrum_id":"CCMSLIB00016229008","spectrum_index":16496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lisdexamfetamine","exact_mass":263.2,"inchikey":"VOBHXZCDAVEXEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.207,"smiles":"CC(Cc1ccccc1)NC(=O)C(N)CCCCN","spectrum_id":"CCMSLIB00016229009","spectrum_index":16497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3126865","exact_mass":406.014,"inchikey":"SHBDPJFAMJHMOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.022,"smiles":"Cc1nc(N)c2c(I)cn(C3OC(CO)C(O)C3O)c2n1","spectrum_id":"CCMSLIB00016229010","spectrum_index":16498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Clofarabine","exact_mass":303.053,"inchikey":"WDDPHFBMKLOVOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.061,"smiles":"Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1","spectrum_id":"CCMSLIB00016229011","spectrum_index":16499},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.149,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.139,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016229012","spectrum_index":16500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tucidinostat","exact_mass":390.149,"inchikey":"SZMJVTADHFNAIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.157,"smiles":"Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1","spectrum_id":"CCMSLIB00016229013","spectrum_index":16501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005605469","exact_mass":345.132,"inchikey":"VYJDMDIVDHHLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.14,"smiles":"Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016229015","spectrum_index":16502},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS005605469","exact_mass":345.132,"inchikey":"VYJDMDIVDHHLGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.122,"smiles":"Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00016229016","spectrum_index":16503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valemetostat","exact_mass":487.224,"inchikey":"SSDRNUPMYCFXGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.232,"smiles":"Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1","spectrum_id":"CCMSLIB00016229017","spectrum_index":16504},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE","exact_mass":366.062,"inchikey":"RYHDUKPCPIZKRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.052,"smiles":"O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1","spectrum_id":"CCMSLIB00016229018","spectrum_index":16505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE","exact_mass":366.062,"inchikey":"RYHDUKPCPIZKRV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.069,"smiles":"O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1","spectrum_id":"CCMSLIB00016229019","spectrum_index":16506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL2518260","exact_mass":377.113,"inchikey":"AWTGBYSSJLANAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.121,"smiles":"C#CC1(COC(C)=O)OC(n2cnc3c(N)nc(F)nc32)CC1OC(C)=O","spectrum_id":"CCMSLIB00016229020","spectrum_index":16507},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHA-690509","exact_mass":331.135,"inchikey":"NFSKEXQRNDSSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.125,"smiles":"CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1","spectrum_id":"CCMSLIB00016229021","spectrum_index":16508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHA-690509","exact_mass":331.135,"inchikey":"NFSKEXQRNDSSAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.143,"smiles":"CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1","spectrum_id":"CCMSLIB00016229023","spectrum_index":16509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GSK2798745","exact_mass":460.222,"inchikey":"URCMKDJBULWNAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.23,"smiles":"CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1","spectrum_id":"CCMSLIB00016229024","spectrum_index":16510},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":461.191,"inchikey":"SRKWRBNJPKKKHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.181,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016229026","spectrum_index":16511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":461.191,"inchikey":"SRKWRBNJPKKKHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.199,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O","spectrum_id":"CCMSLIB00016229027","spectrum_index":16512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ChemDiv1_024591","exact_mass":461.144,"inchikey":"QCGYEFHYQACXPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.152,"smiles":"CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229028","spectrum_index":16513},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ChemDiv1_024591","exact_mass":461.144,"inchikey":"QCGYEFHYQACXPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.133,"smiles":"CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229029","spectrum_index":16514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-041","exact_mass":392.11,"inchikey":"JZGLECLGVQRPPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.118,"smiles":"CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1","spectrum_id":"CCMSLIB00016229030","spectrum_index":16515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-O-(L-prolylsulfamoyl)adenosine","exact_mass":443.122,"inchikey":"LKVJEMXWEODCAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.13,"smiles":"Nc1c2ncn(C3OC(COS(=O)(=O)NC(=O)C4CCCN4)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016229031","spectrum_index":16516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14108535","exact_mass":343.149,"inchikey":"DYSWVQRYYRJTMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.157,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O","spectrum_id":"CCMSLIB00016229032","spectrum_index":16517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valganciclovir","exact_mass":354.165,"inchikey":"WPVFJKSGQUFQAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.173,"smiles":"CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016229033","spectrum_index":16518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyronaridine","exact_mass":517.223,"inchikey":"DJUFPMUQJKWIJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.231,"smiles":"COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1","spectrum_id":"CCMSLIB00016229034","spectrum_index":16519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-2694","exact_mass":418.201,"inchikey":"WBKHQQZRHCECKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.209,"smiles":"C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1","spectrum_id":"CCMSLIB00016229035","spectrum_index":16520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"osimertinib","exact_mass":499.27,"inchikey":"DUYJMQONPNNFPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.278,"smiles":"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C","spectrum_id":"CCMSLIB00016229036","spectrum_index":16521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"144141-97-9","exact_mass":653.32,"inchikey":"SSIBMWPFXYSVEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":654.328,"smiles":"CC(C)C(NC(=O)OCc1ccccn1)C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)OCc1cnccc1","spectrum_id":"CCMSLIB00016229037","spectrum_index":16522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL24691112","exact_mass":412.211,"inchikey":"HXJZYYCILNIXEI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.219,"smiles":"CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(C=O)CC1CCNC1=O","spectrum_id":"CCMSLIB00016229038","spectrum_index":16523},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.207,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.197,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016229039","spectrum_index":16524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.207,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.215,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016229040","spectrum_index":16525},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4083126","exact_mass":588.21,"inchikey":"JFGDMCAEINDROE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.199,"smiles":"CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C","spectrum_id":"CCMSLIB00016229041","spectrum_index":16526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aldose reductase-IN-1","exact_mass":421.046,"inchikey":"YRGPAXAVTDMKDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.054,"smiles":"O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12","spectrum_id":"CCMSLIB00016229042","spectrum_index":16527},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aldose reductase-IN-1","exact_mass":421.046,"inchikey":"YRGPAXAVTDMKDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.035,"smiles":"O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12","spectrum_id":"CCMSLIB00016229043","spectrum_index":16528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-N-(2-fluoropyridin-4-yl)-3-methyl-2-(5-methyl-2,4-dioxo-1,4-dihydropyrido[3,4-d]pyrimidin-3(2H)-yl)butanamide","exact_mass":371.14,"inchikey":"VHGMWHLRBQVHCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.148,"smiles":"Cc1c2c(=O)n(C(C(=O)Nc3cc(F)ncc3)C(C)C)c(=O)[nH]c2cnc1","spectrum_id":"CCMSLIB00016229044","spectrum_index":16529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4083126","exact_mass":588.21,"inchikey":"JFGDMCAEINDROE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.218,"smiles":"CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C","spectrum_id":"CCMSLIB00016229045","spectrum_index":16530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tegobuvir","exact_mass":517.114,"inchikey":"XBEQSQDCBSKCHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.122,"smiles":"Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1","spectrum_id":"CCMSLIB00016229046","spectrum_index":16531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":445.14,"inchikey":"LYDUPOZDPUCFIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.148,"smiles":"CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O","spectrum_id":"CCMSLIB00016229047","spectrum_index":16532},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.247,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.236,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016229048","spectrum_index":16533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.254,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016229049","spectrum_index":16534},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"579494-66-9","exact_mass":351.205,"inchikey":"QPUVKSKJCNGSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.195,"smiles":"CCCOC(=O)Cc1cc(OCC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016229050","spectrum_index":16535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"579494-66-9","exact_mass":351.205,"inchikey":"QPUVKSKJCNGSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.213,"smiles":"CCCOC(=O)Cc1cc(OCC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016229052","spectrum_index":16536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enclomiphene","exact_mass":405.186,"inchikey":"GKIRPKYJQBWNGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016229053","spectrum_index":16537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aprepitant","exact_mass":534.15,"inchikey":"ATALOFNDEOCMKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.158,"smiles":"CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016229054","spectrum_index":16538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-48375","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.207,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016229055","spectrum_index":16539},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-48375","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.189,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016229056","spectrum_index":16540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antimycin A","exact_mass":548.272,"inchikey":"UIFFUZWRFRDZJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.28,"smiles":"CCCCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C","spectrum_id":"CCMSLIB00016229057","spectrum_index":16541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyronaridine","exact_mass":517.224,"inchikey":"DJUFPMUQJKWIJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.232,"smiles":"COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1","spectrum_id":"CCMSLIB00016229058","spectrum_index":16542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tegobuvir","exact_mass":517.114,"inchikey":"XBEQSQDCBSKCHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.122,"smiles":"Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1","spectrum_id":"CCMSLIB00016229059","spectrum_index":16543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enclomiphene","exact_mass":405.187,"inchikey":"GKIRPKYJQBWNGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.195,"smiles":"CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016229060","spectrum_index":16544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-O-(L-prolylsulfamoyl)adenosine","exact_mass":443.122,"inchikey":"LKVJEMXWEODCAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.13,"smiles":"Nc1c2ncn(C3OC(COS(=O)(=O)NC(=O)C4CCCN4)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016229061","spectrum_index":16545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14108535","exact_mass":343.15,"inchikey":"DYSWVQRYYRJTMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.157,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O","spectrum_id":"CCMSLIB00016229062","spectrum_index":16546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valganciclovir","exact_mass":354.165,"inchikey":"WPVFJKSGQUFQAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.173,"smiles":"CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016229064","spectrum_index":16547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isatoribine","exact_mass":316.048,"inchikey":"TZYVRXZQAWPIAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.056,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2","spectrum_id":"CCMSLIB00016229065","spectrum_index":16548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-2694","exact_mass":418.2,"inchikey":"WBKHQQZRHCECKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.208,"smiles":"C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1","spectrum_id":"CCMSLIB00016229066","spectrum_index":16549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dacomitinib","exact_mass":469.168,"inchikey":"LVXJQMNHJWSHET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.175,"smiles":"COc1c(NC(=O)C=CCN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1","spectrum_id":"CCMSLIB00016229067","spectrum_index":16550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"osimertinib","exact_mass":499.27,"inchikey":"DUYJMQONPNNFPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.278,"smiles":"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C","spectrum_id":"CCMSLIB00016229068","spectrum_index":16551},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"osimertinib","exact_mass":499.27,"inchikey":"DUYJMQONPNNFPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.26,"smiles":"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C","spectrum_id":"CCMSLIB00016229069","spectrum_index":16552},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.208,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.172,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016229070","spectrum_index":16553},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.208,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.198,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016229071","spectrum_index":16554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Remibrutinib","exact_mass":507.208,"inchikey":"CUABMPOJOBCXJI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.216,"smiles":"C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N","spectrum_id":"CCMSLIB00016229072","spectrum_index":16555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aldose reductase-IN-1","exact_mass":421.046,"inchikey":"YRGPAXAVTDMKDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.054,"smiles":"O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12","spectrum_id":"CCMSLIB00016229073","spectrum_index":16556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-N-(2-fluoropyridin-4-yl)-3-methyl-2-(5-methyl-2,4-dioxo-1,4-dihydropyrido[3,4-d]pyrimidin-3(2H)-yl)butanamide","exact_mass":371.14,"inchikey":"VHGMWHLRBQVHCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.148,"smiles":"Cc1c2c(=O)n(C(C(=O)Nc3cc(F)ncc3)C(C)C)c(=O)[nH]c2cnc1","spectrum_id":"CCMSLIB00016229074","spectrum_index":16557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4083126","exact_mass":588.21,"inchikey":"JFGDMCAEINDROE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.218,"smiles":"CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C","spectrum_id":"CCMSLIB00016229075","spectrum_index":16558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":445.139,"inchikey":"LYDUPOZDPUCFIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.147,"smiles":"CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O","spectrum_id":"CCMSLIB00016229076","spectrum_index":16559},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":445.139,"inchikey":"LYDUPOZDPUCFIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.129,"smiles":"CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O","spectrum_id":"CCMSLIB00016229078","spectrum_index":16560},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.236,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016229079","spectrum_index":16561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.254,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016229080","spectrum_index":16562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aprepitant","exact_mass":534.15,"inchikey":"ATALOFNDEOCMKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.158,"smiles":"CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016229081","spectrum_index":16563},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tipranavir","exact_mass":602.206,"inchikey":"SUJUHGSWHZTSEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.195,"smiles":"CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1","spectrum_id":"CCMSLIB00016229082","spectrum_index":16564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-48375","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.206,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016229083","spectrum_index":16565},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-48375","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.188,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016229084","spectrum_index":16566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valganciclovir","exact_mass":354.165,"inchikey":"WPVFJKSGQUFQAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.173,"smiles":"CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016229085","spectrum_index":16567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyronaridine","exact_mass":517.224,"inchikey":"DJUFPMUQJKWIJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.232,"smiles":"COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1","spectrum_id":"CCMSLIB00016229086","spectrum_index":16568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tegobuvir","exact_mass":517.115,"inchikey":"XBEQSQDCBSKCHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.122,"smiles":"Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1","spectrum_id":"CCMSLIB00016229087","spectrum_index":16569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Enclomiphene","exact_mass":405.186,"inchikey":"GKIRPKYJQBWNGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016229088","spectrum_index":16570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aprepitant","exact_mass":534.15,"inchikey":"ATALOFNDEOCMKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.158,"smiles":"CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00016229089","spectrum_index":16571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-O-(L-prolylsulfamoyl)adenosine","exact_mass":443.122,"inchikey":"LKVJEMXWEODCAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.13,"smiles":"Nc1c2ncn(C3OC(COS(=O)(=O)NC(=O)C4CCCN4)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016229090","spectrum_index":16572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14108535","exact_mass":343.149,"inchikey":"DYSWVQRYYRJTMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.157,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O","spectrum_id":"CCMSLIB00016229091","spectrum_index":16573},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL14108535","exact_mass":343.149,"inchikey":"DYSWVQRYYRJTMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.139,"smiles":"CC(C)C(N)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O","spectrum_id":"CCMSLIB00016229092","spectrum_index":16574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isatoribine","exact_mass":316.048,"inchikey":"TZYVRXZQAWPIAB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.055,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2","spectrum_id":"CCMSLIB00016229093","spectrum_index":16575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NRC-2694","exact_mass":418.2,"inchikey":"WBKHQQZRHCECKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.208,"smiles":"C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1","spectrum_id":"CCMSLIB00016229094","spectrum_index":16576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"osimertinib","exact_mass":499.269,"inchikey":"DUYJMQONPNNFPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.277,"smiles":"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C","spectrum_id":"CCMSLIB00016229095","spectrum_index":16577},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"osimertinib","exact_mass":499.269,"inchikey":"DUYJMQONPNNFPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.259,"smiles":"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C","spectrum_id":"CCMSLIB00016229096","spectrum_index":16578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aldose reductase-IN-1","exact_mass":421.046,"inchikey":"YRGPAXAVTDMKDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.053,"smiles":"O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12","spectrum_id":"CCMSLIB00016229097","spectrum_index":16579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-N-(2-fluoropyridin-4-yl)-3-methyl-2-(5-methyl-2,4-dioxo-1,4-dihydropyrido[3,4-d]pyrimidin-3(2H)-yl)butanamide","exact_mass":371.14,"inchikey":"VHGMWHLRBQVHCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.147,"smiles":"Cc1c2c(=O)n(C(C(=O)Nc3cc(F)ncc3)C(C)C)c(=O)[nH]c2cnc1","spectrum_id":"CCMSLIB00016229098","spectrum_index":16580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4083126","exact_mass":588.21,"inchikey":"JFGDMCAEINDROE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.218,"smiles":"CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C","spectrum_id":"CCMSLIB00016229099","spectrum_index":16581},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":445.139,"inchikey":"LYDUPOZDPUCFIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.103,"smiles":"CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O","spectrum_id":"CCMSLIB00016229100","spectrum_index":16582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":445.139,"inchikey":"LYDUPOZDPUCFIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.147,"smiles":"CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O","spectrum_id":"CCMSLIB00016229101","spectrum_index":16583},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":445.139,"inchikey":"LYDUPOZDPUCFIC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.129,"smiles":"CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O","spectrum_id":"CCMSLIB00016229102","spectrum_index":16584},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.236,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016229103","spectrum_index":16585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bonactin","exact_mass":400.246,"inchikey":"JZCRGJSEBZCNAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.254,"smiles":"CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1","spectrum_id":"CCMSLIB00016229104","spectrum_index":16586},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"579494-66-9","exact_mass":351.205,"inchikey":"QPUVKSKJCNGSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.195,"smiles":"CCCOC(=O)Cc1cc(OCC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016229105","spectrum_index":16587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"579494-66-9","exact_mass":351.205,"inchikey":"QPUVKSKJCNGSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.213,"smiles":"CCCOC(=O)Cc1cc(OCC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016229106","spectrum_index":16588},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"579494-66-9","exact_mass":351.205,"inchikey":"QPUVKSKJCNGSGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.169,"smiles":"CCCOC(=O)Cc1cc(OCC)c(OCC(=O)N(CC)CC)cc1","spectrum_id":"CCMSLIB00016229107","spectrum_index":16589},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Etravirine","exact_mass":434.049,"inchikey":"PYGWGZALEOIKDF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.039,"smiles":"Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br","spectrum_id":"CCMSLIB00016229108","spectrum_index":16590},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tipranavir","exact_mass":602.205,"inchikey":"SUJUHGSWHZTSEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.195,"smiles":"CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1","spectrum_id":"CCMSLIB00016229109","spectrum_index":16591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-48375","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.207,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016229110","spectrum_index":16592},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCH-48375","exact_mass":401.199,"inchikey":"IMNTVVOUWFPRSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.189,"smiles":"COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00016229111","spectrum_index":16593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAXIFOLIN","exact_mass":304.059,"inchikey":"CXQWRCVTCMQVQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.066,"smiles":"O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2)C1O","spectrum_id":"CCMSLIB00016229112","spectrum_index":16594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurazepam","exact_mass":387.152,"inchikey":"SAADBVWGJQAEFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.16,"smiles":"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016229113","spectrum_index":16595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PI-103","exact_mass":348.123,"inchikey":"TUVCWJQQGGETHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.131,"smiles":"Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1","spectrum_id":"CCMSLIB00016229114","spectrum_index":16596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"toremifene","exact_mass":405.186,"inchikey":"XFCLJVABOIYOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016229115","spectrum_index":16597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL209569","exact_mass":585.136,"inchikey":"VZBVEWNPFLFUCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.144,"smiles":"CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1","spectrum_id":"CCMSLIB00016229116","spectrum_index":16598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":376.186,"inchikey":"XXARVXJOLUVPJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.194,"smiles":"C=C1C(COC(=O)C(N)C(C)C)C(O)CC1n1cnc2c(O)nc(N)nc21","spectrum_id":"CCMSLIB00016229117","spectrum_index":16599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"219923-05-4","exact_mass":437.124,"inchikey":"UGBMEXLBFDAOGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.132,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1c-2ccc(OP(=O)(O)O)c1","spectrum_id":"CCMSLIB00016229118","spectrum_index":16600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tivirapine","exact_mass":321.107,"inchikey":"ZNFFMCYSMBXZQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.115,"smiles":"CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3","spectrum_id":"CCMSLIB00016229119","spectrum_index":16601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ruxolitinib","exact_mass":306.16,"inchikey":"HFNKQEVNSGCOJV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.167,"smiles":"N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1","spectrum_id":"CCMSLIB00016229120","spectrum_index":16602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gabexate","exact_mass":321.169,"inchikey":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.177,"smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1","spectrum_id":"CCMSLIB00016229121","spectrum_index":16603},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":415.185,"inchikey":"UPNGKWSENRIBEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.175,"smiles":"CC1(C(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(O)C2O)CCCCC1","spectrum_id":"CCMSLIB00016229122","spectrum_index":16604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.089,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.097,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016229123","spectrum_index":16605},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.089,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.079,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016229124","spectrum_index":16606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MARIZOMIB","exact_mass":313.108,"inchikey":"NGWSFRIPKNWYAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.116,"smiles":"CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl","spectrum_id":"CCMSLIB00016229125","spectrum_index":16607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06873600","exact_mass":471.176,"inchikey":"QIEKHLDZKRQLLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.183,"smiles":"CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21","spectrum_id":"CCMSLIB00016229126","spectrum_index":16608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":372.17,"inchikey":"SUMBYSQHWGEDRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.178,"smiles":"CCCCCCC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O","spectrum_id":"CCMSLIB00016229127","spectrum_index":16609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4164423","exact_mass":403.154,"inchikey":"GEGLFSVXCSGSOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.162,"smiles":"Cc1cc(C)c(Oc2cc3c(cc2)nc(COc2cccc(C(=O)O)c2)n3C)nc1","spectrum_id":"CCMSLIB00016229128","spectrum_index":16610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bemcentinib","exact_mass":506.291,"inchikey":"KXMZDGSRSGHMMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.299,"smiles":"Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2","spectrum_id":"CCMSLIB00016229130","spectrum_index":16611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amenamevir","exact_mass":482.162,"inchikey":"MNHNIVNAFBSLLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.17,"smiles":"Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016229131","spectrum_index":16612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PONATINIB","exact_mass":532.22,"inchikey":"PHXJVRSECIGDHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.228,"smiles":"Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1","spectrum_id":"CCMSLIB00016229132","spectrum_index":16613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD8309","exact_mass":384.053,"inchikey":"SRHSMXLXWORYJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.061,"smiles":"CC(CO)Nc1c2sc(=O)[nH]c2nc(SCc2c(F)c(F)ccc2)n1","spectrum_id":"CCMSLIB00016229133","spectrum_index":16614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Branebrutinib","exact_mass":370.181,"inchikey":"VJPPLCNBDLZIFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.189,"smiles":"CC#CC(=O)NC1CCCN(c2c3c(C)c(C)[nH]c3c(C(N)=O)cc2F)C1","spectrum_id":"CCMSLIB00016229134","spectrum_index":16615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cpi-0610","exact_mass":365.093,"inchikey":"GCWIQUVXWZWCLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.101,"smiles":"Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O","spectrum_id":"CCMSLIB00016229137","spectrum_index":16616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amprenavir","exact_mass":505.225,"inchikey":"YMARZQAQMVYCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.233,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016229138","spectrum_index":16617},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":492.221,"inchikey":"YJALTZHLOHZZAZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.211,"smiles":"CC(C)C(=O)OC1C(COC(=O)C(C)(C)C)OC(C#N)(n2ccc(N)nc2=O)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016229139","spectrum_index":16618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVN-944","exact_mass":477.202,"inchikey":"GYCPCOJTCINIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.209,"smiles":"CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1","spectrum_id":"CCMSLIB00016229140","spectrum_index":16619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-8165","exact_mass":513.132,"inchikey":"YUHNXUAATAMVKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.14,"smiles":"CCC(=O)OC(C(=O)N1N=CCC1C(=O)NCc1c(-n2cnnn2)ccc(Cl)c1)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016229141","spectrum_index":16620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.077,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.085,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016229142","spectrum_index":16621},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.077,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":638.067,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016229143","spectrum_index":16622},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914496-19-8","exact_mass":380.139,"inchikey":"PFGKQRWHIVJCSQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.129,"smiles":"Cc1cc(C#N)cc(C)c1Oc1c2cc[nH]c2nc(Nc2ccc(C#N)cc2)n1","spectrum_id":"CCMSLIB00016229144","spectrum_index":16623},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":631.207,"inchikey":"ARXQPOAOEMTHJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":654.197,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)c2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016229145","spectrum_index":16624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":631.207,"inchikey":"ARXQPOAOEMTHJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.215,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)c2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016229146","spectrum_index":16625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABX-464","exact_mass":338.044,"inchikey":"OZOGDCZJYVSUBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.052,"smiles":"FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1","spectrum_id":"CCMSLIB00016229147","spectrum_index":16626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.175,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.183,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016229148","spectrum_index":16627},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.175,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.173,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016229149","spectrum_index":16628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurazepam","exact_mass":387.152,"inchikey":"SAADBVWGJQAEFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.16,"smiles":"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016229150","spectrum_index":16629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gabexate","exact_mass":321.169,"inchikey":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.177,"smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1","spectrum_id":"CCMSLIB00016229151","spectrum_index":16630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.09,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.097,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016229152","spectrum_index":16631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PI-103","exact_mass":348.123,"inchikey":"TUVCWJQQGGETHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.131,"smiles":"Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1","spectrum_id":"CCMSLIB00016229153","spectrum_index":16632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD8309","exact_mass":384.053,"inchikey":"SRHSMXLXWORYJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.06,"smiles":"CC(CO)Nc1c2sc(=O)[nH]c2nc(SCc2c(F)c(F)ccc2)n1","spectrum_id":"CCMSLIB00016229154","spectrum_index":16633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"toremifene","exact_mass":405.186,"inchikey":"XFCLJVABOIYOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016229155","spectrum_index":16634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.077,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.085,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016229156","spectrum_index":16635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL209569","exact_mass":585.137,"inchikey":"VZBVEWNPFLFUCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.144,"smiles":"CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1","spectrum_id":"CCMSLIB00016229157","spectrum_index":16636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":631.207,"inchikey":"ARXQPOAOEMTHJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.214,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)c2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016229158","spectrum_index":16637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT-273; AT-273","exact_mass":299.103,"inchikey":"MEXSXDCMCCIVFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.111,"smiles":"CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016229159","spectrum_index":16638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":376.186,"inchikey":"XXARVXJOLUVPJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.194,"smiles":"C=C1C(COC(=O)C(N)C(C)C)C(O)CC1n1cnc2c(O)nc(N)nc21","spectrum_id":"CCMSLIB00016229161","spectrum_index":16639},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":376.186,"inchikey":"XXARVXJOLUVPJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.176,"smiles":"C=C1C(COC(=O)C(N)C(C)C)C(O)CC1n1cnc2c(O)nc(N)nc21","spectrum_id":"CCMSLIB00016229162","spectrum_index":16640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"219923-05-4","exact_mass":437.124,"inchikey":"UGBMEXLBFDAOGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.132,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1c-2ccc(OP(=O)(O)O)c1","spectrum_id":"CCMSLIB00016229163","spectrum_index":16641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tivirapine","exact_mass":321.107,"inchikey":"ZNFFMCYSMBXZQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.114,"smiles":"CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3","spectrum_id":"CCMSLIB00016229164","spectrum_index":16642},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":415.184,"inchikey":"UPNGKWSENRIBEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.174,"smiles":"CC1(C(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(O)C2O)CCCCC1","spectrum_id":"CCMSLIB00016229165","spectrum_index":16643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06873600","exact_mass":471.175,"inchikey":"QIEKHLDZKRQLLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.183,"smiles":"CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21","spectrum_id":"CCMSLIB00016229166","spectrum_index":16644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":372.169,"inchikey":"SUMBYSQHWGEDRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.177,"smiles":"CCCCCCC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O","spectrum_id":"CCMSLIB00016229167","spectrum_index":16645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4164423","exact_mass":403.154,"inchikey":"GEGLFSVXCSGSOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.161,"smiles":"Cc1cc(C)c(Oc2cc3c(cc2)nc(COc2cccc(C(=O)O)c2)n3C)nc1","spectrum_id":"CCMSLIB00016229169","spectrum_index":16646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bemcentinib","exact_mass":506.291,"inchikey":"KXMZDGSRSGHMMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.299,"smiles":"Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2","spectrum_id":"CCMSLIB00016229170","spectrum_index":16647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cpi-0610","exact_mass":365.094,"inchikey":"GCWIQUVXWZWCLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.101,"smiles":"Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O","spectrum_id":"CCMSLIB00016229171","spectrum_index":16648},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amprenavir","exact_mass":505.225,"inchikey":"YMARZQAQMVYCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.215,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016229172","spectrum_index":16649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amprenavir","exact_mass":505.225,"inchikey":"YMARZQAQMVYCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.233,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016229173","spectrum_index":16650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVN-944","exact_mass":477.202,"inchikey":"GYCPCOJTCINIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.21,"smiles":"CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1","spectrum_id":"CCMSLIB00016229174","spectrum_index":16651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABX-464","exact_mass":338.044,"inchikey":"OZOGDCZJYVSUBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.051,"smiles":"FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1","spectrum_id":"CCMSLIB00016229175","spectrum_index":16652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.176,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.184,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016229176","spectrum_index":16653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"flurazepam","exact_mass":387.151,"inchikey":"SAADBVWGJQAEFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.159,"smiles":"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016229177","spectrum_index":16654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gabexate","exact_mass":321.169,"inchikey":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.177,"smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1","spectrum_id":"CCMSLIB00016229178","spectrum_index":16655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PI-103","exact_mass":348.123,"inchikey":"TUVCWJQQGGETHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.13,"smiles":"Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1","spectrum_id":"CCMSLIB00016229179","spectrum_index":16656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bemcentinib","exact_mass":506.291,"inchikey":"KXMZDGSRSGHMMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.299,"smiles":"Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2","spectrum_id":"CCMSLIB00016229180","spectrum_index":16657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"toremifene","exact_mass":405.186,"inchikey":"XFCLJVABOIYOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016229181","spectrum_index":16658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trametinib","exact_mass":615.077,"inchikey":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.085,"smiles":"CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1","spectrum_id":"CCMSLIB00016229182","spectrum_index":16659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL209569","exact_mass":585.137,"inchikey":"VZBVEWNPFLFUCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.145,"smiles":"CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1","spectrum_id":"CCMSLIB00016229183","spectrum_index":16660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":631.207,"inchikey":"ARXQPOAOEMTHJO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":632.215,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)c2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016229184","spectrum_index":16661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AT-273; AT-273","exact_mass":299.103,"inchikey":"MEXSXDCMCCIVFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.111,"smiles":"CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016229185","spectrum_index":16662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":376.186,"inchikey":"XXARVXJOLUVPJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.194,"smiles":"C=C1C(COC(=O)C(N)C(C)C)C(O)CC1n1cnc2c(O)nc(N)nc21","spectrum_id":"CCMSLIB00016229187","spectrum_index":16663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"219923-05-4","exact_mass":437.123,"inchikey":"UGBMEXLBFDAOGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.131,"smiles":"COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1c-2ccc(OP(=O)(O)O)c1","spectrum_id":"CCMSLIB00016229188","spectrum_index":16664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tivirapine","exact_mass":321.106,"inchikey":"ZNFFMCYSMBXZQU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.114,"smiles":"CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3","spectrum_id":"CCMSLIB00016229189","spectrum_index":16665},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":415.185,"inchikey":"UPNGKWSENRIBEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.175,"smiles":"CC1(C(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(O)C2O)CCCCC1","spectrum_id":"CCMSLIB00016229190","spectrum_index":16666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.09,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.098,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016229191","spectrum_index":16667},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Rilematovir","exact_mass":500.09,"inchikey":"GTQTUABHRCWVLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.08,"smiles":"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2","spectrum_id":"CCMSLIB00016229192","spectrum_index":16668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06873600","exact_mass":471.176,"inchikey":"QIEKHLDZKRQLLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.184,"smiles":"CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21","spectrum_id":"CCMSLIB00016229193","spectrum_index":16669},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":372.17,"inchikey":"SUMBYSQHWGEDRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.16,"smiles":"CCCCCCC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O","spectrum_id":"CCMSLIB00016229194","spectrum_index":16670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":372.17,"inchikey":"SUMBYSQHWGEDRS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.178,"smiles":"CCCCCCC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O","spectrum_id":"CCMSLIB00016229195","spectrum_index":16671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4164423","exact_mass":403.154,"inchikey":"GEGLFSVXCSGSOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.161,"smiles":"Cc1cc(C)c(Oc2cc3c(cc2)nc(COc2cccc(C(=O)O)c2)n3C)nc1","spectrum_id":"CCMSLIB00016229196","spectrum_index":16672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amenamevir","exact_mass":482.162,"inchikey":"MNHNIVNAFBSLLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.17,"smiles":"Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1","spectrum_id":"CCMSLIB00016229197","spectrum_index":16673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD8309","exact_mass":384.053,"inchikey":"SRHSMXLXWORYJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.06,"smiles":"CC(CO)Nc1c2sc(=O)[nH]c2nc(SCc2c(F)c(F)ccc2)n1","spectrum_id":"CCMSLIB00016229198","spectrum_index":16674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cpi-0610","exact_mass":365.093,"inchikey":"GCWIQUVXWZWCLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.101,"smiles":"Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O","spectrum_id":"CCMSLIB00016229199","spectrum_index":16675},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amprenavir","exact_mass":505.225,"inchikey":"YMARZQAQMVYCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.214,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016229200","spectrum_index":16676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"amprenavir","exact_mass":505.225,"inchikey":"YMARZQAQMVYCKC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.233,"smiles":"CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00016229201","spectrum_index":16677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AVN-944","exact_mass":477.202,"inchikey":"GYCPCOJTCINIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.21,"smiles":"CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1","spectrum_id":"CCMSLIB00016229202","spectrum_index":16678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ABX-464","exact_mass":338.044,"inchikey":"OZOGDCZJYVSUBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.052,"smiles":"FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1","spectrum_id":"CCMSLIB00016229203","spectrum_index":16679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Artesunate","exact_mass":384.176,"inchikey":"FIHJKUPKCHIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.183,"smiles":"CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4","spectrum_id":"CCMSLIB00016229204","spectrum_index":16680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ziresovir","exact_mass":439.168,"inchikey":"GAAICKUTDBZCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.176,"smiles":"Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1","spectrum_id":"CCMSLIB00016229205","spectrum_index":16681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Nonyldeoxynojirimycin","exact_mass":289.226,"inchikey":"FTSCEGKYKXESFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.234,"smiles":"CCCCCCCCCN1CC(O)C(O)C(O)C1CO","spectrum_id":"CCMSLIB00016229206","spectrum_index":16682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ketohexokinase inhibitor 1","exact_mass":356.147,"inchikey":"MDUYWDNWFXSMJJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.155,"smiles":"CC1CCN1c1nc(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)n1","spectrum_id":"CCMSLIB00016229207","spectrum_index":16683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016229208","spectrum_index":16684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CBDivE_015770","exact_mass":348.107,"inchikey":"JXXIHCTVRGEYLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.115,"smiles":"Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1","spectrum_id":"CCMSLIB00016229210","spectrum_index":16685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":395.16,"inchikey":"WWOFWXXAFDTFAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.168,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229213","spectrum_index":16686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":483.021,"inchikey":"XOBSYPQOVFJWKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.029,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2","spectrum_id":"CCMSLIB00016229214","spectrum_index":16687},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":483.021,"inchikey":"XOBSYPQOVFJWKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.011,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2","spectrum_id":"CCMSLIB00016229215","spectrum_index":16688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.194,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.202,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016229216","spectrum_index":16689},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.195,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.184,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016229217","spectrum_index":16690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0812","exact_mass":469.256,"inchikey":"MTMDXAIUENDNDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.264,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1","spectrum_id":"CCMSLIB00016229218","spectrum_index":16691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NALDEMEDINE","exact_mass":570.247,"inchikey":"AXQACEQYCPKDMV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.255,"smiles":"CC(C)(NC(=O)C1=C(O)C2Oc3c4c(ccc3O)CC3N(CC5CC5)CCC42C3(O)C1)c1nc(-c2ccccc2)no1","spectrum_id":"CCMSLIB00016229219","spectrum_index":16692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Epertinib","exact_mass":559.178,"inchikey":"IBCIAMOTBDGBJN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":560.186,"smiles":"CC#CC(=NOCC1COCCN1)c1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1","spectrum_id":"CCMSLIB00016229220","spectrum_index":16693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calpain Inhibitor XII","exact_mass":482.253,"inchikey":"PLVWMBFPIAQRHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.261,"smiles":"CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1","spectrum_id":"CCMSLIB00016229221","spectrum_index":16694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":479.217,"inchikey":"VBDGXHOXFXYQCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.225,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229222","spectrum_index":16695},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":479.217,"inchikey":"VBDGXHOXFXYQCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.207,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229223","spectrum_index":16696},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.05,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.047,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229224","spectrum_index":16697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.05,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.057,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229225","spectrum_index":16698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-Olacaftor","exact_mass":539.225,"inchikey":"NHOUNZMCSIHKHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.233,"smiles":"CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016229226","spectrum_index":16699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ziresovir","exact_mass":439.168,"inchikey":"GAAICKUTDBZCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.176,"smiles":"Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1","spectrum_id":"CCMSLIB00016229227","spectrum_index":16700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-Olacaftor","exact_mass":539.226,"inchikey":"NHOUNZMCSIHKHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.234,"smiles":"CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016229228","spectrum_index":16701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.203,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016229229","spectrum_index":16702},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.185,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016229230","spectrum_index":16703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CBDivE_015770","exact_mass":348.107,"inchikey":"JXXIHCTVRGEYLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.114,"smiles":"Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1","spectrum_id":"CCMSLIB00016229231","spectrum_index":16704},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CBDivE_015770","exact_mass":348.107,"inchikey":"JXXIHCTVRGEYLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.097,"smiles":"Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1","spectrum_id":"CCMSLIB00016229232","spectrum_index":16705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":395.16,"inchikey":"WWOFWXXAFDTFAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.167,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229233","spectrum_index":16706},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":483.021,"inchikey":"XOBSYPQOVFJWKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.011,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2","spectrum_id":"CCMSLIB00016229235","spectrum_index":16707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":483.021,"inchikey":"XOBSYPQOVFJWKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.029,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2","spectrum_id":"CCMSLIB00016229236","spectrum_index":16708},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maraviroc","exact_mass":513.328,"inchikey":"GSNHKUDZZFZSJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.317,"smiles":"Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016229237","spectrum_index":16709},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.192,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.182,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016229238","spectrum_index":16710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.194,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.202,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016229239","spectrum_index":16711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0812","exact_mass":469.255,"inchikey":"MTMDXAIUENDNDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.263,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1","spectrum_id":"CCMSLIB00016229240","spectrum_index":16712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calpain Inhibitor XII","exact_mass":482.253,"inchikey":"PLVWMBFPIAQRHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.261,"smiles":"CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1","spectrum_id":"CCMSLIB00016229241","spectrum_index":16713},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":479.217,"inchikey":"VBDGXHOXFXYQCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.207,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229242","spectrum_index":16714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":479.217,"inchikey":"VBDGXHOXFXYQCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.225,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229243","spectrum_index":16715},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.049,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.047,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229244","spectrum_index":16716},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.049,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.039,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229245","spectrum_index":16717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.049,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.057,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229246","spectrum_index":16718},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calpain Inhibitor XII","exact_mass":482.249,"inchikey":"PLVWMBFPIAQRHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.246,"smiles":"CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1","spectrum_id":"CCMSLIB00016229247","spectrum_index":16719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ziresovir","exact_mass":439.168,"inchikey":"GAAICKUTDBZCMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.176,"smiles":"Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1","spectrum_id":"CCMSLIB00016229248","spectrum_index":16720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-Olacaftor","exact_mass":539.225,"inchikey":"NHOUNZMCSIHKHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.233,"smiles":"CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016229249","spectrum_index":16721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Vildagliptin","exact_mass":303.195,"inchikey":"SYOKIDBDQMKNDQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.202,"smiles":"N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2","spectrum_id":"CCMSLIB00016229251","spectrum_index":16722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CBDivE_015770","exact_mass":348.107,"inchikey":"JXXIHCTVRGEYLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.115,"smiles":"Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1","spectrum_id":"CCMSLIB00016229252","spectrum_index":16723},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CBDivE_015770","exact_mass":348.107,"inchikey":"JXXIHCTVRGEYLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.097,"smiles":"Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1","spectrum_id":"CCMSLIB00016229253","spectrum_index":16724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":395.16,"inchikey":"WWOFWXXAFDTFAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.168,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229254","spectrum_index":16725},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":395.16,"inchikey":"WWOFWXXAFDTFAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.15,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229255","spectrum_index":16726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":483.022,"inchikey":"XOBSYPQOVFJWKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.029,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2","spectrum_id":"CCMSLIB00016229256","spectrum_index":16727},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":483.022,"inchikey":"XOBSYPQOVFJWKI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.011,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2","spectrum_id":"CCMSLIB00016229257","spectrum_index":16728},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maraviroc","exact_mass":513.328,"inchikey":"GSNHKUDZZFZSJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.318,"smiles":"Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016229258","spectrum_index":16729},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.195,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.184,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016229259","spectrum_index":16730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TENOFOVIR ALAFENAMIDE","exact_mass":476.195,"inchikey":"LDEKQSIMHVQZJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.202,"smiles":"CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1","spectrum_id":"CCMSLIB00016229260","spectrum_index":16731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-0812","exact_mass":469.256,"inchikey":"MTMDXAIUENDNDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.264,"smiles":"COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1","spectrum_id":"CCMSLIB00016229261","spectrum_index":16732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calpain Inhibitor XII","exact_mass":482.253,"inchikey":"PLVWMBFPIAQRHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.26,"smiles":"CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1","spectrum_id":"CCMSLIB00016229262","spectrum_index":16733},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":479.216,"inchikey":"VBDGXHOXFXYQCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.206,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229263","spectrum_index":16734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":479.216,"inchikey":"VBDGXHOXFXYQCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.224,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229264","spectrum_index":16735},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.05,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.04,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229265","spectrum_index":16736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.05,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.058,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229266","spectrum_index":16737},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Denotivir","exact_mass":371.05,"inchikey":"ZPBLNADJHWHOEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.048,"smiles":"Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229267","spectrum_index":16738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inarigivir soproxil","exact_mass":703.166,"inchikey":"CJCYTUJOSMYXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":704.174,"smiles":"COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016229268","spectrum_index":16739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lorcinadol","exact_mass":314.13,"inchikey":"NCPBMOFVRBEVJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.138,"smiles":"Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1","spectrum_id":"CCMSLIB00016229269","spectrum_index":16740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTRX-335140","exact_mass":453.255,"inchikey":"CQOJHAJWCDJEAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.263,"smiles":"CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1","spectrum_id":"CCMSLIB00016229270","spectrum_index":16741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-986158","exact_mass":495.264,"inchikey":"KGERZPVQIRYWRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.272,"smiles":"Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n(C(c4ccccc4)C4CCOCC4)c3c2)n(C)nn1","spectrum_id":"CCMSLIB00016229271","spectrum_index":16742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPL-100","exact_mass":624.299,"inchikey":"QAHLFXYLXBBCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.307,"smiles":"COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016229272","spectrum_index":16743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":425.202,"inchikey":"VBIUCKRXKOQEGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.21,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCCCN1CCOCC1)n2","spectrum_id":"CCMSLIB00016229273","spectrum_index":16744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1373268-67-7","exact_mass":422.279,"inchikey":"XNUNVQKARNSSEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.287,"smiles":"CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1","spectrum_id":"CCMSLIB00016229274","spectrum_index":16745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":291.134,"inchikey":"BIFQVOPAFPYSHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.142,"smiles":"C=C1C(CO)C(O)CC1n1cnc2c(OC)nc(N)nc21","spectrum_id":"CCMSLIB00016229276","spectrum_index":16746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"13484-66-7","exact_mass":437.111,"inchikey":"DWVANBHPEPSMOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.118,"smiles":"O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016229277","spectrum_index":16747},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"13484-66-7","exact_mass":437.109,"inchikey":"DWVANBHPEPSMOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.099,"smiles":"O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016229278","spectrum_index":16748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7132100","exact_mass":415.055,"inchikey":"RASQDPGPVPJOFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.063,"smiles":"O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCc3cnccc3)cccc21","spectrum_id":"CCMSLIB00016229279","spectrum_index":16749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD-7648","exact_mass":380.171,"inchikey":"XISVSTPEXYIKJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.179,"smiles":"Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C","spectrum_id":"CCMSLIB00016229280","spectrum_index":16750},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":427.129,"inchikey":"BALQJNDYDKHJEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.119,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O","spectrum_id":"CCMSLIB00016229281","spectrum_index":16751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":427.129,"inchikey":"BALQJNDYDKHJEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.137,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O","spectrum_id":"CCMSLIB00016229282","spectrum_index":16752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selpercatinib","exact_mass":525.249,"inchikey":"XIIOFHFUYBLOLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.256,"smiles":"COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1","spectrum_id":"CCMSLIB00016229283","spectrum_index":16753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":379.17,"inchikey":"XLJWJFKYRFPJSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.178,"smiles":"O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1","spectrum_id":"CCMSLIB00016229284","spectrum_index":16754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mezigdomide","exact_mass":567.228,"inchikey":"YTINZZFBHWSAGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.236,"smiles":"N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016229285","spectrum_index":16755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorcyclizine","exact_mass":300.139,"inchikey":"WFNAKBGANONZEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.147,"smiles":"CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016229287","spectrum_index":16756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirodavir","exact_mass":369.205,"inchikey":"KCHIOGFOPPOUJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.213,"smiles":"CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016229289","spectrum_index":16757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.192,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016229290","spectrum_index":16758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"loperamide","exact_mass":476.223,"inchikey":"RDOIQAHITMMDAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.231,"smiles":"CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016229291","spectrum_index":16759},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":493.231,"inchikey":"SWHGDCJAPUGVNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.221,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229292","spectrum_index":16760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":493.231,"inchikey":"SWHGDCJAPUGVNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.239,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229293","spectrum_index":16761},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.245,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.234,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016229294","spectrum_index":16762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.245,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.252,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016229295","spectrum_index":16763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":563.311,"inchikey":"MVASCDWCSCWNDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.319,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCCCCCCC)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229296","spectrum_index":16764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olacaftor","exact_mass":539.226,"inchikey":"NHOUNZMCSIHKHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.234,"smiles":"CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016229297","spectrum_index":16765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1373268-67-7","exact_mass":422.279,"inchikey":"XNUNVQKARNSSEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.287,"smiles":"CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1","spectrum_id":"CCMSLIB00016229298","spectrum_index":16766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"anisomycin","exact_mass":265.132,"inchikey":"YKJYKKNCCRKFSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.14,"smiles":"COc1ccc(CC2NCC(O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016229299","spectrum_index":16767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inarigivir soproxil","exact_mass":703.164,"inchikey":"CJCYTUJOSMYXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":704.172,"smiles":"COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016229300","spectrum_index":16768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selpercatinib","exact_mass":525.249,"inchikey":"XIIOFHFUYBLOLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.256,"smiles":"COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1","spectrum_id":"CCMSLIB00016229301","spectrum_index":16769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mezigdomide","exact_mass":567.228,"inchikey":"YTINZZFBHWSAGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.236,"smiles":"N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016229302","spectrum_index":16770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorcyclizine","exact_mass":300.139,"inchikey":"WFNAKBGANONZEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.147,"smiles":"CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016229303","spectrum_index":16771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTRX-335140","exact_mass":453.255,"inchikey":"CQOJHAJWCDJEAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.262,"smiles":"CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1","spectrum_id":"CCMSLIB00016229304","spectrum_index":16772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-986158","exact_mass":495.264,"inchikey":"KGERZPVQIRYWRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.272,"smiles":"Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n(C(c4ccccc4)C4CCOCC4)c3c2)n(C)nn1","spectrum_id":"CCMSLIB00016229305","spectrum_index":16773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPL-100","exact_mass":624.298,"inchikey":"QAHLFXYLXBBCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.306,"smiles":"COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016229306","spectrum_index":16774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":493.232,"inchikey":"SWHGDCJAPUGVNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.24,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229307","spectrum_index":16775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":425.202,"inchikey":"VBIUCKRXKOQEGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.21,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCCCN1CCOCC1)n2","spectrum_id":"CCMSLIB00016229308","spectrum_index":16776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":291.133,"inchikey":"BIFQVOPAFPYSHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.141,"smiles":"C=C1C(CO)C(O)CC1n1cnc2c(OC)nc(N)nc21","spectrum_id":"CCMSLIB00016229309","spectrum_index":16777},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"13484-66-7","exact_mass":437.109,"inchikey":"DWVANBHPEPSMOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.099,"smiles":"O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016229310","spectrum_index":16778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":338.123,"inchikey":"OSRWNARMUAPZFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.13,"smiles":"CC(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016229311","spectrum_index":16779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7132100","exact_mass":415.055,"inchikey":"RASQDPGPVPJOFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.063,"smiles":"O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCc3cnccc3)cccc21","spectrum_id":"CCMSLIB00016229312","spectrum_index":16780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":427.129,"inchikey":"BALQJNDYDKHJEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.137,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O","spectrum_id":"CCMSLIB00016229313","spectrum_index":16781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":379.17,"inchikey":"XLJWJFKYRFPJSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.178,"smiles":"O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1","spectrum_id":"CCMSLIB00016229314","spectrum_index":16782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calpain inhibitor I","exact_mass":383.279,"inchikey":"FMYKJLXRRQTBOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.286,"smiles":"CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O","spectrum_id":"CCMSLIB00016229315","spectrum_index":16783},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calpain inhibitor I","exact_mass":383.279,"inchikey":"FMYKJLXRRQTBOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.268,"smiles":"CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O","spectrum_id":"CCMSLIB00016229316","spectrum_index":16784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirodavir","exact_mass":369.205,"inchikey":"KCHIOGFOPPOUJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.213,"smiles":"CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016229317","spectrum_index":16785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.191,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016229318","spectrum_index":16786},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.244,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.234,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016229320","spectrum_index":16787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.244,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.252,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016229321","spectrum_index":16788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":563.31,"inchikey":"MVASCDWCSCWNDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.318,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCCCCCCC)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229322","spectrum_index":16789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olacaftor","exact_mass":539.226,"inchikey":"NHOUNZMCSIHKHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.234,"smiles":"CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016229323","spectrum_index":16790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1373268-67-7","exact_mass":422.279,"inchikey":"XNUNVQKARNSSEO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.287,"smiles":"CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1","spectrum_id":"CCMSLIB00016229324","spectrum_index":16791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"anisomycin","exact_mass":265.132,"inchikey":"YKJYKKNCCRKFSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.14,"smiles":"COc1ccc(CC2NCC(O)C2OC(C)=O)cc1","spectrum_id":"CCMSLIB00016229325","spectrum_index":16792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Inarigivir soproxil","exact_mass":703.167,"inchikey":"CJCYTUJOSMYXLE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":704.174,"smiles":"COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016229326","spectrum_index":16793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Selpercatinib","exact_mass":525.249,"inchikey":"XIIOFHFUYBLOLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.257,"smiles":"COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1","spectrum_id":"CCMSLIB00016229327","spectrum_index":16794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mezigdomide","exact_mass":567.228,"inchikey":"YTINZZFBHWSAGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.236,"smiles":"N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016229328","spectrum_index":16795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorcyclizine","exact_mass":300.139,"inchikey":"WFNAKBGANONZEQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.147,"smiles":"CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1","spectrum_id":"CCMSLIB00016229329","spectrum_index":16796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BTRX-335140","exact_mass":453.255,"inchikey":"CQOJHAJWCDJEAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.262,"smiles":"CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1","spectrum_id":"CCMSLIB00016229330","spectrum_index":16797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-986158","exact_mass":495.264,"inchikey":"KGERZPVQIRYWRK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.272,"smiles":"Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n(C(c4ccccc4)C4CCOCC4)c3c2)n(C)nn1","spectrum_id":"CCMSLIB00016229331","spectrum_index":16798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PPL-100","exact_mass":624.298,"inchikey":"QAHLFXYLXBBCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":625.306,"smiles":"COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1","spectrum_id":"CCMSLIB00016229332","spectrum_index":16799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":493.233,"inchikey":"SWHGDCJAPUGVNV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.24,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229333","spectrum_index":16800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":425.203,"inchikey":"VBIUCKRXKOQEGU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.211,"smiles":"Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCCCN1CCOCC1)n2","spectrum_id":"CCMSLIB00016229334","spectrum_index":16801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":291.134,"inchikey":"BIFQVOPAFPYSHV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.141,"smiles":"C=C1C(CO)C(O)CC1n1cnc2c(OC)nc(N)nc21","spectrum_id":"CCMSLIB00016229335","spectrum_index":16802},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"13484-66-7","exact_mass":437.109,"inchikey":"DWVANBHPEPSMOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.098,"smiles":"O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O","spectrum_id":"CCMSLIB00016229336","spectrum_index":16803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":338.122,"inchikey":"OSRWNARMUAPZFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.13,"smiles":"CC(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016229337","spectrum_index":16804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7132100","exact_mass":415.055,"inchikey":"RASQDPGPVPJOFA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.063,"smiles":"O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCc3cnccc3)cccc21","spectrum_id":"CCMSLIB00016229338","spectrum_index":16805},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":427.13,"inchikey":"BALQJNDYDKHJEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.119,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O","spectrum_id":"CCMSLIB00016229339","spectrum_index":16806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":427.129,"inchikey":"BALQJNDYDKHJEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.137,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O","spectrum_id":"CCMSLIB00016229340","spectrum_index":16807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":379.17,"inchikey":"XLJWJFKYRFPJSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.178,"smiles":"O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1","spectrum_id":"CCMSLIB00016229341","spectrum_index":16808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pirodavir","exact_mass":369.205,"inchikey":"KCHIOGFOPPOUJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.213,"smiles":"CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1","spectrum_id":"CCMSLIB00016229342","spectrum_index":16809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Calpain inhibitor I","exact_mass":383.279,"inchikey":"FMYKJLXRRQTBOR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.286,"smiles":"CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O","spectrum_id":"CCMSLIB00016229343","spectrum_index":16810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"praziquantel","exact_mass":312.184,"inchikey":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.191,"smiles":"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1","spectrum_id":"CCMSLIB00016229344","spectrum_index":16811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.245,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.252,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016229345","spectrum_index":16812},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"914778-92-0","exact_mass":459.245,"inchikey":"LNYKGELUODVSNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.234,"smiles":"COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1","spectrum_id":"CCMSLIB00016229346","spectrum_index":16813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":563.312,"inchikey":"MVASCDWCSCWNDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.32,"smiles":"C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCCCCCCC)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229347","spectrum_index":16814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Olacaftor","exact_mass":539.226,"inchikey":"NHOUNZMCSIHKHJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.234,"smiles":"CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1","spectrum_id":"CCMSLIB00016229348","spectrum_index":16815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"374750-30-8","exact_mass":297.107,"inchikey":"NVKAMPJSWMHVDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.115,"smiles":"CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O","spectrum_id":"CCMSLIB00016229349","spectrum_index":16816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MX-68","exact_mass":512.159,"inchikey":"WEEYASWRWODDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.167,"smiles":"Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1","spectrum_id":"CCMSLIB00016229350","spectrum_index":16817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBD-556","exact_mass":337.156,"inchikey":"ZKXLQCIOURANAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.164,"smiles":"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1","spectrum_id":"CCMSLIB00016229351","spectrum_index":16818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPHENAZINE","exact_mass":437.175,"inchikey":"PLDUPXSUYLZYBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.183,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016229352","spectrum_index":16819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nelfinavir","exact_mass":567.314,"inchikey":"QAGYKUNXZHXKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.322,"smiles":"Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O","spectrum_id":"CCMSLIB00016229353","spectrum_index":16820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":310.128,"inchikey":"RXVZUIKGPMPPBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.136,"smiles":"CC(C)Nc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016229354","spectrum_index":16821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":543.224,"inchikey":"YILXYMYLDCQAPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.231,"smiles":"C=C1C(COC(=O)C(N)c2ccccc2)C(OC(=O)C(N)c2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229355","spectrum_index":16822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHLOROGENIC ACID","exact_mass":354.095,"inchikey":"CWVRJTMFETXNAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.103,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016229356","spectrum_index":16823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":484.244,"inchikey":"AZMARVAFKQUVQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.252,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)C2CCN(C3CCCCC3)CC2)C(O)C1O","spectrum_id":"CCMSLIB00016229357","spectrum_index":16824},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":371.133,"inchikey":"YIFICMNGHGGIMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.123,"smiles":"COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016229358","spectrum_index":16825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":371.133,"inchikey":"YIFICMNGHGGIMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.141,"smiles":"COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016229359","spectrum_index":16826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linagliptin","exact_mass":472.234,"inchikey":"LTXREWYXXSTFRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.242,"smiles":"CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C","spectrum_id":"CCMSLIB00016229360","spectrum_index":16827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4875811","exact_mass":417.129,"inchikey":"CFRUKNYMDAGASC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.137,"smiles":"CC(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229362","spectrum_index":16828},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4875811","exact_mass":417.129,"inchikey":"CFRUKNYMDAGASC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.119,"smiles":"CC(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229363","spectrum_index":16829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dapivirine","exact_mass":329.165,"inchikey":"ILAYIAGXTHKHNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.172,"smiles":"Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1","spectrum_id":"CCMSLIB00016229364","spectrum_index":16830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":427.186,"inchikey":"UPWYNVGITRBOAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.194,"smiles":"C#Cc1c2c(N)ncnn2c(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c1","spectrum_id":"CCMSLIB00016229365","spectrum_index":16831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile","exact_mass":325.143,"inchikey":"AYPIJAMXGVYYRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.151,"smiles":"CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016229366","spectrum_index":16832},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.123,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.112,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016229367","spectrum_index":16833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.123,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.13,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016229368","spectrum_index":16834},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.123,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.086,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016229369","spectrum_index":16835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.36,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016229370","spectrum_index":16836},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.342,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016229371","spectrum_index":16837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":443.227,"inchikey":"BLDCHOZRBSIBHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.234,"smiles":"CCCCCCCCCCOC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O","spectrum_id":"CCMSLIB00016229372","spectrum_index":16838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":622.206,"inchikey":"OCSLNBSMIZSBAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.214,"smiles":"N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016229373","spectrum_index":16839},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":622.205,"inchikey":"OCSLNBSMIZSBAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.194,"smiles":"N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016229374","spectrum_index":16840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8457","exact_mass":506.16,"inchikey":"LDDBKIFZPGDEND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.168,"smiles":"Cc1cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)cc(Nc2nccc(C(F)(F)F)n2)c1","spectrum_id":"CCMSLIB00016229375","spectrum_index":16841},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8457","exact_mass":506.16,"inchikey":"LDDBKIFZPGDEND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.157,"smiles":"Cc1cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)cc(Nc2nccc(C(F)(F)F)n2)c1","spectrum_id":"CCMSLIB00016229376","spectrum_index":16842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3577","exact_mass":520.193,"inchikey":"FYRJJCYFYLLOSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.201,"smiles":"CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F","spectrum_id":"CCMSLIB00016229377","spectrum_index":16843},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3577","exact_mass":520.193,"inchikey":"FYRJJCYFYLLOSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.183,"smiles":"CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F","spectrum_id":"CCMSLIB00016229378","spectrum_index":16844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciclesonide","exact_mass":540.309,"inchikey":"LUKZNWIVRBCLON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.317,"smiles":"CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016229379","spectrum_index":16845},{"adduct":"[M-H2O+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciclesonide","exact_mass":540.309,"inchikey":"LUKZNWIVRBCLON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.306,"smiles":"CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016229380","spectrum_index":16846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":543.222,"inchikey":"YILXYMYLDCQAPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.23,"smiles":"C=C1C(COC(=O)C(N)c2ccccc2)C(OC(=O)C(N)c2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229381","spectrum_index":16847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":484.244,"inchikey":"AZMARVAFKQUVQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.252,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)C2CCN(C3CCCCC3)CC2)C(O)C1O","spectrum_id":"CCMSLIB00016229382","spectrum_index":16848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-Methylmercaptopurine riboside","exact_mass":298.074,"inchikey":"ZDRFDHHANOYUTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.081,"smiles":"CSc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016229383","spectrum_index":16849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MX-68","exact_mass":512.159,"inchikey":"WEEYASWRWODDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.167,"smiles":"Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1","spectrum_id":"CCMSLIB00016229384","spectrum_index":16850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBD-556","exact_mass":337.156,"inchikey":"ZKXLQCIOURANAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.164,"smiles":"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1","spectrum_id":"CCMSLIB00016229385","spectrum_index":16851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPHENAZINE","exact_mass":437.175,"inchikey":"PLDUPXSUYLZYBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.183,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016229386","spectrum_index":16852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nelfinavir","exact_mass":567.313,"inchikey":"QAGYKUNXZHXKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.321,"smiles":"Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O","spectrum_id":"CCMSLIB00016229387","spectrum_index":16853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile","exact_mass":325.143,"inchikey":"AYPIJAMXGVYYRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.15,"smiles":"CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016229388","spectrum_index":16854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHLOROGENIC ACID","exact_mass":354.095,"inchikey":"CWVRJTMFETXNAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.103,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016229389","spectrum_index":16855},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":371.133,"inchikey":"YIFICMNGHGGIMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.123,"smiles":"COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016229390","spectrum_index":16856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":371.133,"inchikey":"YIFICMNGHGGIMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.141,"smiles":"COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016229391","spectrum_index":16857},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4875811","exact_mass":417.128,"inchikey":"CFRUKNYMDAGASC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.118,"smiles":"CC(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229392","spectrum_index":16858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dapivirine","exact_mass":329.165,"inchikey":"ILAYIAGXTHKHNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.172,"smiles":"Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1","spectrum_id":"CCMSLIB00016229393","spectrum_index":16859},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.123,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.086,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016229394","spectrum_index":16860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.123,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.13,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016229395","spectrum_index":16861},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.123,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.112,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016229396","spectrum_index":16862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.36,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016229397","spectrum_index":16863},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.342,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016229398","spectrum_index":16864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8457","exact_mass":506.16,"inchikey":"LDDBKIFZPGDEND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.167,"smiles":"Cc1cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)cc(Nc2nccc(C(F)(F)F)n2)c1","spectrum_id":"CCMSLIB00016229400","spectrum_index":16865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":622.206,"inchikey":"OCSLNBSMIZSBAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.214,"smiles":"N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016229401","spectrum_index":16866},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":622.205,"inchikey":"OCSLNBSMIZSBAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.195,"smiles":"N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016229402","spectrum_index":16867},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3577","exact_mass":520.193,"inchikey":"FYRJJCYFYLLOSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.183,"smiles":"CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F","spectrum_id":"CCMSLIB00016229403","spectrum_index":16868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3577","exact_mass":520.193,"inchikey":"FYRJJCYFYLLOSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.201,"smiles":"CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F","spectrum_id":"CCMSLIB00016229404","spectrum_index":16869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Span 40","exact_mass":402.299,"inchikey":"IYFATESGLOUGBX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.307,"smiles":"CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O","spectrum_id":"CCMSLIB00016229405","spectrum_index":16870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciclesonide","exact_mass":540.309,"inchikey":"LUKZNWIVRBCLON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.317,"smiles":"CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016229406","spectrum_index":16871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":543.223,"inchikey":"YILXYMYLDCQAPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.231,"smiles":"C=C1C(COC(=O)C(N)c2ccccc2)C(OC(=O)C(N)c2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229407","spectrum_index":16872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":484.244,"inchikey":"AZMARVAFKQUVQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.252,"smiles":"N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)C2CCN(C3CCCCC3)CC2)C(O)C1O","spectrum_id":"CCMSLIB00016229408","spectrum_index":16873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-Methylmercaptopurine riboside","exact_mass":298.074,"inchikey":"ZDRFDHHANOYUTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.082,"smiles":"CSc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1","spectrum_id":"CCMSLIB00016229409","spectrum_index":16874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MX-68","exact_mass":512.158,"inchikey":"WEEYASWRWODDTJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.166,"smiles":"Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1","spectrum_id":"CCMSLIB00016229410","spectrum_index":16875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NBD-556","exact_mass":337.156,"inchikey":"ZKXLQCIOURANAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.164,"smiles":"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1","spectrum_id":"CCMSLIB00016229411","spectrum_index":16876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dapivirine","exact_mass":329.164,"inchikey":"ILAYIAGXTHKHNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.172,"smiles":"Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1","spectrum_id":"CCMSLIB00016229412","spectrum_index":16877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUPHENAZINE","exact_mass":437.175,"inchikey":"PLDUPXSUYLZYBN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.183,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1","spectrum_id":"CCMSLIB00016229413","spectrum_index":16878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nelfinavir","exact_mass":567.313,"inchikey":"QAGYKUNXZHXKMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.321,"smiles":"Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O","spectrum_id":"CCMSLIB00016229414","spectrum_index":16879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile","exact_mass":325.143,"inchikey":"AYPIJAMXGVYYRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.151,"smiles":"CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O","spectrum_id":"CCMSLIB00016229415","spectrum_index":16880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHLOROGENIC ACID","exact_mass":354.095,"inchikey":"CWVRJTMFETXNAD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.103,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016229416","spectrum_index":16881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":371.133,"inchikey":"YIFICMNGHGGIMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.141,"smiles":"COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016229417","spectrum_index":16882},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":371.133,"inchikey":"YIFICMNGHGGIMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.123,"smiles":"COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016229418","spectrum_index":16883},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL4875811","exact_mass":417.129,"inchikey":"CFRUKNYMDAGASC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.118,"smiles":"CC(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229419","spectrum_index":16884},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.122,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":610.086,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016229420","spectrum_index":16885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.122,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":572.13,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016229421","spectrum_index":16886},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Baloxavir marboxil","exact_mass":571.122,"inchikey":"RZVPBGBYGMDSBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":594.112,"smiles":"COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O","spectrum_id":"CCMSLIB00016229422","spectrum_index":16887},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.342,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016229423","spectrum_index":16888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD162173","exact_mass":490.352,"inchikey":"UPKQVEWZTKGCAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.36,"smiles":"CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C","spectrum_id":"CCMSLIB00016229424","spectrum_index":16889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-8457","exact_mass":506.16,"inchikey":"LDDBKIFZPGDEND-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.168,"smiles":"Cc1cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)cc(Nc2nccc(C(F)(F)F)n2)c1","spectrum_id":"CCMSLIB00016229426","spectrum_index":16890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":622.206,"inchikey":"OCSLNBSMIZSBAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.214,"smiles":"N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1","spectrum_id":"CCMSLIB00016229427","spectrum_index":16891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3577","exact_mass":520.193,"inchikey":"FYRJJCYFYLLOSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.201,"smiles":"CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F","spectrum_id":"CCMSLIB00016229428","spectrum_index":16892},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MK-3577","exact_mass":520.193,"inchikey":"FYRJJCYFYLLOSC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.183,"smiles":"CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F","spectrum_id":"CCMSLIB00016229429","spectrum_index":16893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ciclesonide","exact_mass":540.308,"inchikey":"LUKZNWIVRBCLON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.315,"smiles":"CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C","spectrum_id":"CCMSLIB00016229430","spectrum_index":16894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037632707","exact_mass":297.132,"inchikey":"ZFIUCFWZYKWSQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.14,"smiles":"O=c1nc(N2CCCC2)ccn1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229431","spectrum_index":16895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PF-06305591","exact_mass":274.18,"inchikey":"APWZIFIAVVFPNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.188,"smiles":"CC(C(N)=O)C(N)c1nc2c(cc(C(C)(C)C)cc2)[nH]1","spectrum_id":"CCMSLIB00016229432","spectrum_index":16896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linperlisib","exact_mass":588.253,"inchikey":"NVWKNQGHVMMAJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.26,"smiles":"COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1","spectrum_id":"CCMSLIB00016229433","spectrum_index":16897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pulrodemstat","exact_mass":451.183,"inchikey":"NBAIXBAUHIQQGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.191,"smiles":"COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1","spectrum_id":"CCMSLIB00016229434","spectrum_index":16898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorpromazine","exact_mass":318.096,"inchikey":"ZPEIMTDSQAKGNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.104,"smiles":"CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016229435","spectrum_index":16899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":587.347,"inchikey":"JKXZBXLUKNASPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":588.355,"smiles":"C=C1C(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229436","spectrum_index":16900},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":410.171,"inchikey":"UITSIPPBJLWBMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.16,"smiles":"C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229437","spectrum_index":16901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":410.171,"inchikey":"UITSIPPBJLWBMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.179,"smiles":"C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229438","spectrum_index":16902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":351.155,"inchikey":"RLJFXPQTJCNTCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.163,"smiles":"O=c1nc[nH]c2c1nc(N1CCCCC1)n2C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229440","spectrum_index":16903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3479685","exact_mass":380.147,"inchikey":"ODPLOBOUUYBVJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.154,"smiles":"CN1C(CO)CC(CNCc2cc(F)c(Cl)cc2)C1c1ccccc1F","spectrum_id":"CCMSLIB00016229441","spectrum_index":16904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UV-4B","exact_mass":319.236,"inchikey":"TYTARGBBJQKLAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.244,"smiles":"COCCCCCCCCCN1CC(O)C(O)C(O)C1CO","spectrum_id":"CCMSLIB00016229443","spectrum_index":16905},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":409.124,"inchikey":"ULXDFYDZZFYGIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.114,"smiles":"CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229444","spectrum_index":16906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":409.124,"inchikey":"ULXDFYDZZFYGIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.132,"smiles":"CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229445","spectrum_index":16907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"19870-46-3","exact_mass":516.126,"inchikey":"YDDUMTOHNYZQPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.134,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016229446","spectrum_index":16908},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS 3857","exact_mass":437.136,"inchikey":"BTUDYMZUFKDIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.125,"smiles":"CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1","spectrum_id":"CCMSLIB00016229447","spectrum_index":16909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS 3857","exact_mass":437.136,"inchikey":"BTUDYMZUFKDIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.144,"smiles":"CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1","spectrum_id":"CCMSLIB00016229448","spectrum_index":16910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":381.154,"inchikey":"KDBKCHHPHAOPEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.162,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(n2ccc(=O)[nH]c2=O)C(O)C1O","spectrum_id":"CCMSLIB00016229449","spectrum_index":16911},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumicitabine","exact_mass":433.14,"inchikey":"MJVKYGMNSQJLIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.13,"smiles":"CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016229450","spectrum_index":16912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EXEMESTANE","exact_mass":296.178,"inchikey":"BFYIZQONLCFLEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.186,"smiles":"C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016229451","spectrum_index":16913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL658597","exact_mass":380.246,"inchikey":"BBLZNCBOMKSSDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.254,"smiles":"COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1","spectrum_id":"CCMSLIB00016229452","spectrum_index":16914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3479685","exact_mass":380.146,"inchikey":"ODPLOBOUUYBVJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.154,"smiles":"CN1C(CO)CC(CNCc2cc(F)c(Cl)cc2)C1c1ccccc1F","spectrum_id":"CCMSLIB00016229453","spectrum_index":16915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pulrodemstat","exact_mass":451.183,"inchikey":"NBAIXBAUHIQQGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.19,"smiles":"COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1","spectrum_id":"CCMSLIB00016229454","spectrum_index":16916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorpromazine","exact_mass":318.096,"inchikey":"ZPEIMTDSQAKGNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.104,"smiles":"CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016229455","spectrum_index":16917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037632707","exact_mass":297.132,"inchikey":"ZFIUCFWZYKWSQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.14,"smiles":"O=c1nc(N2CCCC2)ccn1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229456","spectrum_index":16918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":410.171,"inchikey":"UITSIPPBJLWBMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.178,"smiles":"C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229459","spectrum_index":16919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":351.154,"inchikey":"RLJFXPQTJCNTCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.162,"smiles":"O=c1nc[nH]c2c1nc(N1CCCCC1)n2C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229460","spectrum_index":16920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UV-4B","exact_mass":319.236,"inchikey":"TYTARGBBJQKLAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.244,"smiles":"COCCCCCCCCCN1CC(O)C(O)C(O)C1CO","spectrum_id":"CCMSLIB00016229462","spectrum_index":16921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":409.124,"inchikey":"ULXDFYDZZFYGIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.132,"smiles":"CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229464","spectrum_index":16922},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":409.124,"inchikey":"ULXDFYDZZFYGIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.113,"smiles":"CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229465","spectrum_index":16923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"19870-46-3","exact_mass":516.127,"inchikey":"YDDUMTOHNYZQPO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.135,"smiles":"O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O","spectrum_id":"CCMSLIB00016229466","spectrum_index":16924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS 3857","exact_mass":437.135,"inchikey":"BTUDYMZUFKDIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.143,"smiles":"CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1","spectrum_id":"CCMSLIB00016229467","spectrum_index":16925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":381.153,"inchikey":"KDBKCHHPHAOPEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.161,"smiles":"CCCCCCC(=O)OCC1OC(C#N)(n2ccc(=O)[nH]c2=O)C(O)C1O","spectrum_id":"CCMSLIB00016229468","spectrum_index":16926},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumicitabine","exact_mass":433.142,"inchikey":"MJVKYGMNSQJLIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.132,"smiles":"CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016229469","spectrum_index":16927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EXEMESTANE","exact_mass":296.178,"inchikey":"BFYIZQONLCFLEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.186,"smiles":"C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016229470","spectrum_index":16928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL658597","exact_mass":380.247,"inchikey":"BBLZNCBOMKSSDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.254,"smiles":"COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1","spectrum_id":"CCMSLIB00016229471","spectrum_index":16929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL3479685","exact_mass":380.146,"inchikey":"ODPLOBOUUYBVJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.154,"smiles":"CN1C(CO)CC(CNCc2cc(F)c(Cl)cc2)C1c1ccccc1F","spectrum_id":"CCMSLIB00016229472","spectrum_index":16930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pulrodemstat","exact_mass":451.183,"inchikey":"NBAIXBAUHIQQGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.19,"smiles":"COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1","spectrum_id":"CCMSLIB00016229473","spectrum_index":16931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL658597","exact_mass":380.246,"inchikey":"BBLZNCBOMKSSDU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.254,"smiles":"COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1","spectrum_id":"CCMSLIB00016229474","spectrum_index":16932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AKOS037632707","exact_mass":297.133,"inchikey":"ZFIUCFWZYKWSQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.141,"smiles":"O=c1nc(N2CCCC2)ccn1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229475","spectrum_index":16933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":410.17,"inchikey":"UITSIPPBJLWBMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.178,"smiles":"C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229477","spectrum_index":16934},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":410.17,"inchikey":"UITSIPPBJLWBMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.159,"smiles":"C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O","spectrum_id":"CCMSLIB00016229478","spectrum_index":16935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":351.154,"inchikey":"RLJFXPQTJCNTCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.162,"smiles":"O=c1nc[nH]c2c1nc(N1CCCCC1)n2C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229479","spectrum_index":16936},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":351.154,"inchikey":"RLJFXPQTJCNTCL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.144,"smiles":"O=c1nc[nH]c2c1nc(N1CCCCC1)n2C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229480","spectrum_index":16937},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UV-4B","exact_mass":319.236,"inchikey":"TYTARGBBJQKLAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.225,"smiles":"COCCCCCCCCCN1CC(O)C(O)C(O)C1CO","spectrum_id":"CCMSLIB00016229481","spectrum_index":16938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UV-4B","exact_mass":319.236,"inchikey":"TYTARGBBJQKLAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.244,"smiles":"COCCCCCCCCCN1CC(O)C(O)C(O)C1CO","spectrum_id":"CCMSLIB00016229482","spectrum_index":16939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":409.123,"inchikey":"ULXDFYDZZFYGIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.131,"smiles":"CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229483","spectrum_index":16940},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":409.123,"inchikey":"ULXDFYDZZFYGIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.113,"smiles":"CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O","spectrum_id":"CCMSLIB00016229484","spectrum_index":16941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GS 3857","exact_mass":437.135,"inchikey":"BTUDYMZUFKDIFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.143,"smiles":"CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1","spectrum_id":"CCMSLIB00016229485","spectrum_index":16942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chlorpromazine","exact_mass":318.096,"inchikey":"ZPEIMTDSQAKGNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.104,"smiles":"CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016229486","spectrum_index":16943},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumicitabine","exact_mass":433.143,"inchikey":"MJVKYGMNSQJLIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.132,"smiles":"CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C","spectrum_id":"CCMSLIB00016229487","spectrum_index":16944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EXEMESTANE","exact_mass":296.177,"inchikey":"BFYIZQONLCFLEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.185,"smiles":"C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12","spectrum_id":"CCMSLIB00016229488","spectrum_index":16945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dabigatran","exact_mass":471.202,"inchikey":"YBSJFWOBGCMAKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.21,"smiles":"Cn1c(CNc2ccc(C(=N)N)cc2)nc2c1ccc(C(=O)N(CCC(=O)O)c1ccccn1)c2","spectrum_id":"CCMSLIB00016229489","spectrum_index":16946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maribavir","exact_mass":375.075,"inchikey":"KJFBVJALEQWJBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.083,"smiles":"CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229490","spectrum_index":16947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3689215","exact_mass":379.17,"inchikey":"XLJWJFKYRFPJSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.178,"smiles":"O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1","spectrum_id":"CCMSLIB00016229491","spectrum_index":16948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terconazole","exact_mass":531.18,"inchikey":"BLSQLHNBWJLIBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.188,"smiles":"CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016229492","spectrum_index":16949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumefantrine","exact_mass":527.154,"inchikey":"DYLGFOYVTXJFJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.162,"smiles":"CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229493","spectrum_index":16950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fradafiban","exact_mass":367.154,"inchikey":"IKZACQMAVUIGPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.162,"smiles":"N=C(N)c1ccc(-c2ccc(OCC3CC(CC(=O)O)C(=O)N3)cc2)cc1","spectrum_id":"CCMSLIB00016229494","spectrum_index":16951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Exatecan","exact_mass":435.159,"inchikey":"ZVYVPGLRVWUPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.167,"smiles":"CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N","spectrum_id":"CCMSLIB00016229495","spectrum_index":16952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"irbesartan","exact_mass":428.233,"inchikey":"YOSHYTLCDANDAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.241,"smiles":"CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016229496","spectrum_index":16953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5701-82-6","exact_mass":358.214,"inchikey":"ORQFDHFZSMXRLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.222,"smiles":"COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1","spectrum_id":"CCMSLIB00016229497","spectrum_index":16954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fradafiban","exact_mass":367.153,"inchikey":"IKZACQMAVUIGPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.161,"smiles":"N=C(N)c1ccc(-c2ccc(OCC3CC(CC(=O)O)C(=O)N3)cc2)cc1","spectrum_id":"CCMSLIB00016229498","spectrum_index":16955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Exatecan","exact_mass":435.16,"inchikey":"ZVYVPGLRVWUPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.168,"smiles":"CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N","spectrum_id":"CCMSLIB00016229499","spectrum_index":16956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maribavir","exact_mass":375.076,"inchikey":"KJFBVJALEQWJBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.084,"smiles":"CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229500","spectrum_index":16957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3689215","exact_mass":379.17,"inchikey":"XLJWJFKYRFPJSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.178,"smiles":"O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1","spectrum_id":"CCMSLIB00016229501","spectrum_index":16958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terconazole","exact_mass":531.18,"inchikey":"BLSQLHNBWJLIBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.188,"smiles":"CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016229502","spectrum_index":16959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumefantrine","exact_mass":527.154,"inchikey":"DYLGFOYVTXJFJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.162,"smiles":"CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229503","spectrum_index":16960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"irbesartan","exact_mass":428.232,"inchikey":"YOSHYTLCDANDAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.24,"smiles":"CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016229505","spectrum_index":16961},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5701-82-6","exact_mass":358.214,"inchikey":"ORQFDHFZSMXRLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.204,"smiles":"COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1","spectrum_id":"CCMSLIB00016229506","spectrum_index":16962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5701-82-6","exact_mass":358.214,"inchikey":"ORQFDHFZSMXRLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.222,"smiles":"COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1","spectrum_id":"CCMSLIB00016229507","spectrum_index":16963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fradafiban","exact_mass":367.153,"inchikey":"IKZACQMAVUIGPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.161,"smiles":"N=C(N)c1ccc(-c2ccc(OCC3CC(CC(=O)O)C(=O)N3)cc2)cc1","spectrum_id":"CCMSLIB00016229508","spectrum_index":16964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Exatecan","exact_mass":435.159,"inchikey":"ZVYVPGLRVWUPMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.167,"smiles":"CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N","spectrum_id":"CCMSLIB00016229509","spectrum_index":16965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Maribavir","exact_mass":375.075,"inchikey":"KJFBVJALEQWJBS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.083,"smiles":"CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O","spectrum_id":"CCMSLIB00016229510","spectrum_index":16966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL3689215","exact_mass":379.17,"inchikey":"XLJWJFKYRFPJSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.178,"smiles":"O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1","spectrum_id":"CCMSLIB00016229511","spectrum_index":16967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terconazole","exact_mass":531.18,"inchikey":"BLSQLHNBWJLIBQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.188,"smiles":"CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1","spectrum_id":"CCMSLIB00016229512","spectrum_index":16968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lumefantrine","exact_mass":527.155,"inchikey":"DYLGFOYVTXJFJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.162,"smiles":"CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1","spectrum_id":"CCMSLIB00016229513","spectrum_index":16969},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"0","exact_mass":282.098,"inchikey":"VHFGGHDABAZQFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.087,"smiles":"CNc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1","spectrum_id":"CCMSLIB00016229514","spectrum_index":16970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"irbesartan","exact_mass":428.233,"inchikey":"YOSHYTLCDANDAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.241,"smiles":"CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1","spectrum_id":"CCMSLIB00016229515","spectrum_index":16971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL398905","exact_mass":399.207,"inchikey":"HSKFVYXISFLOFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.215,"smiles":"CNC(=O)C1CCN(Cc2cc(NC(=O)Nc3cnc(C)cc3)cc(F)c2)CC1","spectrum_id":"CCMSLIB00016229516","spectrum_index":16972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glaucine","exact_mass":355.179,"inchikey":"RUZIUYOSRDWYQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.187,"smiles":"COc1c(OC)cc2c(c1)CC1c3c(cc(OC)c(OC)c-23)CCN1C","spectrum_id":"CCMSLIB00016229517","spectrum_index":16973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Genaconazole","exact_mass":331.08,"inchikey":"HFGZFHCWKKQGIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.088,"smiles":"CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016229518","spectrum_index":16974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-Tegoprazan","exact_mass":387.14,"inchikey":"CLIQCDHNPDMGSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.148,"smiles":"Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1","spectrum_id":"CCMSLIB00016229519","spectrum_index":16975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Filibuvir","exact_mass":503.29,"inchikey":"SLVAPEZTBDBAPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.298,"smiles":"CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1","spectrum_id":"CCMSLIB00016229520","spectrum_index":16976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-243","exact_mass":519.086,"inchikey":"KJDAGXLMHXUAGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.094,"smiles":"NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O","spectrum_id":"CCMSLIB00016229521","spectrum_index":16977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazolicine","exact_mass":337.138,"inchikey":"RZAGBWYFAWQKAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.146,"smiles":"CC(C)N1CCN=C1CN1CCCCSc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016229522","spectrum_index":16978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"89592-45-0","exact_mass":312.147,"inchikey":"VMDUABMKBUKKPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.155,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1C","spectrum_id":"CCMSLIB00016229524","spectrum_index":16979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibrolipim","exact_mass":450.034,"inchikey":"KPRTURMJVWXURQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.042,"smiles":"CCOP(=O)(Cc1ccc(C(=O)Nc2c(C#N)cc(Br)cc2)cc1)OCC","spectrum_id":"CCMSLIB00016229525","spectrum_index":16980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tulopafant","exact_mass":425.12,"inchikey":"PQQFNXGONTVQLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.128,"smiles":"O=C(c1ccccc1)c1cc(NC(=O)c2c3CSC(c4cnccc4)n3cc2)ccc1","spectrum_id":"CCMSLIB00016229526","spectrum_index":16981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL727965","exact_mass":437.214,"inchikey":"VXGZBVMAPSWHLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.222,"smiles":"Cc1nc(-c2ccc(OCCCCCOc3ccc(C(=N)N)cc3)cc2)c(C(C)C)s1","spectrum_id":"CCMSLIB00016229527","spectrum_index":16982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"toremifene","exact_mass":405.186,"inchikey":"XFCLJVABOIYOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016229528","spectrum_index":16983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL28685","exact_mass":364.043,"inchikey":"VIWMXLPFMKLOCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.05,"smiles":"COC(=O)c1c(N2CCOCC2)c(-c2ccc(Br)cc2)c[nH]1","spectrum_id":"CCMSLIB00016229529","spectrum_index":16984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lodaxaprine","exact_mass":289.098,"inchikey":"USEZRIFSJXAMJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.106,"smiles":"OC1CCN(c2nnc(-c3ccccc3Cl)cc2)CC1","spectrum_id":"CCMSLIB00016229530","spectrum_index":16985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7501213","exact_mass":380.21,"inchikey":"WWJMBWIAMCXOIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"O=C1OC(Cc2ccccc2)CN1C(CCN1CCOCC1)c1ccccc1","spectrum_id":"CCMSLIB00016229531","spectrum_index":16986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefalexin pivoxil","exact_mass":461.163,"inchikey":"DIGADQKVPFDJSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.171,"smiles":"CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1","spectrum_id":"CCMSLIB00016229532","spectrum_index":16987},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefalexin pivoxil","exact_mass":461.163,"inchikey":"DIGADQKVPFDJSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.153,"smiles":"CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1","spectrum_id":"CCMSLIB00016229533","spectrum_index":16988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TCS 2314","exact_mass":522.249,"inchikey":"ITXAAOWFOURIHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.256,"smiles":"Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1","spectrum_id":"CCMSLIB00016229534","spectrum_index":16989},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.217,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016229535","spectrum_index":16990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.235,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016229537","spectrum_index":16991},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163430","exact_mass":548.242,"inchikey":"HGPIGHHAMAMBEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.232,"smiles":"O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016229538","spectrum_index":16992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163430","exact_mass":548.242,"inchikey":"HGPIGHHAMAMBEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.25,"smiles":"O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016229539","spectrum_index":16993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"213252-19-8","exact_mass":438.086,"inchikey":"NFFXEUUOMTXWCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.094,"smiles":"COc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)cc(CC2SC(=O)NC2=O)cc1","spectrum_id":"CCMSLIB00016229541","spectrum_index":16994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glycopril","exact_mass":429.124,"inchikey":"IVBOFTGCTWVBLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.132,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016229542","spectrum_index":16995},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glycopril","exact_mass":429.124,"inchikey":"IVBOFTGCTWVBLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.088,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016229544","spectrum_index":16996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129424-08-4","exact_mass":389.145,"inchikey":"XYRDHZXSQUWVCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.153,"smiles":"CCC(OC)(c1cc(OCc2cc3ccccc3cc2)ccc1)c1nccs1","spectrum_id":"CCMSLIB00016229545","spectrum_index":16997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"43KJV42JGA","exact_mass":312.148,"inchikey":"HOIFFGYKGILBPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.156,"smiles":"COc1c(OC)cc(CN(C)C(=O)C=Cc2cnccc2)cc1","spectrum_id":"CCMSLIB00016229546","spectrum_index":16998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-243","exact_mass":519.093,"inchikey":"KJDAGXLMHXUAGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.101,"smiles":"NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O","spectrum_id":"CCMSLIB00016229547","spectrum_index":16999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Filibuvir","exact_mass":503.299,"inchikey":"SLVAPEZTBDBAPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.307,"smiles":"CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1","spectrum_id":"CCMSLIB00016229548","spectrum_index":17000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TCS 2314","exact_mass":522.254,"inchikey":"ITXAAOWFOURIHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.262,"smiles":"Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1","spectrum_id":"CCMSLIB00016229549","spectrum_index":17001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163430","exact_mass":548.248,"inchikey":"HGPIGHHAMAMBEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.255,"smiles":"O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016229550","spectrum_index":17002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glaucine","exact_mass":355.179,"inchikey":"RUZIUYOSRDWYQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.187,"smiles":"COc1c(OC)cc2c(c1)CC1c3c(cc(OC)c(OC)c-23)CCN1C","spectrum_id":"CCMSLIB00016229551","spectrum_index":17003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Genaconazole","exact_mass":331.08,"inchikey":"HFGZFHCWKKQGIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.088,"smiles":"CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O","spectrum_id":"CCMSLIB00016229552","spectrum_index":17004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-Tegoprazan","exact_mass":387.14,"inchikey":"CLIQCDHNPDMGSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.148,"smiles":"Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1","spectrum_id":"CCMSLIB00016229553","spectrum_index":17005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Filibuvir","exact_mass":503.29,"inchikey":"SLVAPEZTBDBAPI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.297,"smiles":"CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1","spectrum_id":"CCMSLIB00016229554","spectrum_index":17006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAK-243","exact_mass":519.086,"inchikey":"KJDAGXLMHXUAGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.094,"smiles":"NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O","spectrum_id":"CCMSLIB00016229555","spectrum_index":17007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dazolicine","exact_mass":337.138,"inchikey":"RZAGBWYFAWQKAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.146,"smiles":"CC(C)N1CCN=C1CN1CCCCSc2c1cc(Cl)cc2","spectrum_id":"CCMSLIB00016229556","spectrum_index":17008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"89592-45-0","exact_mass":312.148,"inchikey":"VMDUABMKBUKKPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.155,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1C","spectrum_id":"CCMSLIB00016229557","spectrum_index":17009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tulopafant","exact_mass":425.12,"inchikey":"PQQFNXGONTVQLM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.128,"smiles":"O=C(c1ccccc1)c1cc(NC(=O)c2c3CSC(c4cnccc4)n3cc2)ccc1","spectrum_id":"CCMSLIB00016229558","spectrum_index":17010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"toremifene","exact_mass":405.186,"inchikey":"XFCLJVABOIYOMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.194,"smiles":"CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1","spectrum_id":"CCMSLIB00016229559","spectrum_index":17011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL28685","exact_mass":364.042,"inchikey":"VIWMXLPFMKLOCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.05,"smiles":"COC(=O)c1c(N2CCOCC2)c(-c2ccc(Br)cc2)c[nH]1","spectrum_id":"CCMSLIB00016229560","spectrum_index":17012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL5693253","exact_mass":386.071,"inchikey":"DXANXCBCSPZANW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.079,"smiles":"CS(=O)(=O)c1ccc(C2CC(C(F)(F)F)=NN2c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016229561","spectrum_index":17013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Funapide","exact_mass":429.082,"inchikey":"NEBUOXBYNAHKFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.09,"smiles":"O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C12COc1cc3c(cc12)OCO3","spectrum_id":"CCMSLIB00016229562","spectrum_index":17014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"43KJV42JGA","exact_mass":312.148,"inchikey":"HOIFFGYKGILBPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.156,"smiles":"COc1c(OC)cc(CN(C)C(=O)C=Cc2cnccc2)cc1","spectrum_id":"CCMSLIB00016229563","spectrum_index":17015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL398905","exact_mass":399.207,"inchikey":"HSKFVYXISFLOFY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.215,"smiles":"CNC(=O)C1CCN(Cc2cc(NC(=O)Nc3cnc(C)cc3)cc(F)c2)CC1","spectrum_id":"CCMSLIB00016229564","spectrum_index":17016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lodaxaprine","exact_mass":289.099,"inchikey":"USEZRIFSJXAMJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.106,"smiles":"OC1CCN(c2nnc(-c3ccccc3Cl)cc2)CC1","spectrum_id":"CCMSLIB00016229565","spectrum_index":17017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL7501213","exact_mass":380.211,"inchikey":"WWJMBWIAMCXOIU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.218,"smiles":"O=C1OC(Cc2ccccc2)CN1C(CCN1CCOCC1)c1ccccc1","spectrum_id":"CCMSLIB00016229566","spectrum_index":17018},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefalexin pivoxil","exact_mass":461.162,"inchikey":"DIGADQKVPFDJSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.151,"smiles":"CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1","spectrum_id":"CCMSLIB00016229567","spectrum_index":17019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cefalexin pivoxil","exact_mass":461.162,"inchikey":"DIGADQKVPFDJSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.169,"smiles":"CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1","spectrum_id":"CCMSLIB00016229568","spectrum_index":17020},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TCS 2314","exact_mass":522.248,"inchikey":"ITXAAOWFOURIHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.238,"smiles":"Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1","spectrum_id":"CCMSLIB00016229569","spectrum_index":17021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TCS 2314","exact_mass":522.248,"inchikey":"ITXAAOWFOURIHK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.256,"smiles":"Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1","spectrum_id":"CCMSLIB00016229570","spectrum_index":17022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLUOCINOLONE ACETONIDE","exact_mass":452.201,"inchikey":"FEBLZLNTKCEFIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.209,"smiles":"CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1","spectrum_id":"CCMSLIB00016229571","spectrum_index":17023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ibrolipim","exact_mass":450.034,"inchikey":"KPRTURMJVWXURQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.042,"smiles":"CCOP(=O)(Cc1ccc(C(=O)Nc2c(C#N)cc(Br)cc2)cc1)OCC","spectrum_id":"CCMSLIB00016229573","spectrum_index":17024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.235,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016229574","spectrum_index":17025},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"valsartan","exact_mass":435.227,"inchikey":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.217,"smiles":"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C","spectrum_id":"CCMSLIB00016229575","spectrum_index":17026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163430","exact_mass":548.242,"inchikey":"HGPIGHHAMAMBEE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.25,"smiles":"O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cc2ccccc2cc1","spectrum_id":"CCMSLIB00016229576","spectrum_index":17027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL727965","exact_mass":437.214,"inchikey":"VXGZBVMAPSWHLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.222,"smiles":"Cc1nc(-c2ccc(OCCCCCOc3ccc(C(=N)N)cc3)cc2)c(C(C)C)s1","spectrum_id":"CCMSLIB00016229577","spectrum_index":17028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"213252-19-8","exact_mass":438.086,"inchikey":"NFFXEUUOMTXWCX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.094,"smiles":"COc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)cc(CC2SC(=O)NC2=O)cc1","spectrum_id":"CCMSLIB00016229578","spectrum_index":17029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glycopril","exact_mass":429.125,"inchikey":"IVBOFTGCTWVBLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.133,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016229580","spectrum_index":17030},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glycopril","exact_mass":429.125,"inchikey":"IVBOFTGCTWVBLF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.115,"smiles":"CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00016229581","spectrum_index":17031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"129424-08-4","exact_mass":389.145,"inchikey":"XYRDHZXSQUWVCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.152,"smiles":"CCC(OC)(c1cc(OCc2cc3ccccc3cc2)ccc1)c1nccs1","spectrum_id":"CCMSLIB00016229582","spectrum_index":17032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OXMETIDINE","exact_mass":399.137,"inchikey":"YTBDPHYVGACIPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.145,"smiles":"Cc1c(CSCCNc2ncc(Cc3cc4c(cc3)OCO4)c(=O)[nH]2)nc[nH]1","spectrum_id":"CCMSLIB00016229583","spectrum_index":17033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PU-H71","exact_mass":512.049,"inchikey":"SUPVGFZUWFMATN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.057,"smiles":"CC(C)NCCCn1c(Sc2c(I)cc3OCOc3c2)nc2c(N)ncnc21","spectrum_id":"CCMSLIB00016229584","spectrum_index":17034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chloropyramine","exact_mass":289.135,"inchikey":"ICKFFNBDFNZJSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.143,"smiles":"CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016229585","spectrum_index":17035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1208","exact_mass":379.136,"inchikey":"MCUJKPPARUPFJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.144,"smiles":"NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1","spectrum_id":"CCMSLIB00016229586","spectrum_index":17036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrrolifene","exact_mass":351.22,"inchikey":"XPSOFSIDLMRECY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.228,"smiles":"CC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN1CCCC1","spectrum_id":"CCMSLIB00016229587","spectrum_index":17037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SERAZAPINE","exact_mass":361.179,"inchikey":"WPGUWABWNUSPMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.187,"smiles":"COC(=O)c1c2C3CN(C)CCN3c3ccccc3Cn2c2ccccc12","spectrum_id":"CCMSLIB00016229588","spectrum_index":17038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trimipramine","exact_mass":294.21,"inchikey":"ZSCDBOWYZJWBIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.218,"smiles":"CC(CN(C)C)CN1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016229589","spectrum_index":17039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"89592-45-0","exact_mass":312.147,"inchikey":"VMDUABMKBUKKPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.155,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1C","spectrum_id":"CCMSLIB00016229590","spectrum_index":17040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"140890-70-6","exact_mass":367.175,"inchikey":"TVGRUCPXRHSHGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.183,"smiles":"Fc1ccc(C(OCCNCCc2ccccc2)c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016229591","spectrum_index":17041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AM-36","exact_mass":458.27,"inchikey":"ZGSFWANJADAZQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.278,"smiles":"CC(C)(C)c1cc(CN2CCN(CC(O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016229592","spectrum_index":17042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"76988-39-1","exact_mass":339.033,"inchikey":"CLYXKIKVKJZIOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.041,"smiles":"Clc1cc2c(cc1)-c1ncncc1CN=C2c1ccccc1Cl","spectrum_id":"CCMSLIB00016229593","spectrum_index":17043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dronedarone","exact_mass":556.297,"inchikey":"ZQTNQVWKHCQYLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.305,"smiles":"CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1","spectrum_id":"CCMSLIB00016229594","spectrum_index":17044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxycycline","exact_mass":444.153,"inchikey":"SGKRLCUYIXIAHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.161,"smiles":"CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2","spectrum_id":"CCMSLIB00016229595","spectrum_index":17045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sanclomycine","exact_mass":444.154,"inchikey":"NWXMGUDVXFXRIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.161,"smiles":"CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3CC12","spectrum_id":"CCMSLIB00016229596","spectrum_index":17046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safinamide","exact_mass":302.143,"inchikey":"NEMGRZFTLSKBAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.151,"smiles":"CC(NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O","spectrum_id":"CCMSLIB00016229597","spectrum_index":17047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.241,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.249,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016229598","spectrum_index":17048},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.241,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.205,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016229599","spectrum_index":17049},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.241,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.231,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016229600","spectrum_index":17050},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carabersat","exact_mass":357.138,"inchikey":"RCLXAPJEFHPYEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.128,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016229601","spectrum_index":17051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carabersat","exact_mass":357.138,"inchikey":"RCLXAPJEFHPYEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.146,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016229602","spectrum_index":17052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tidembersat","exact_mass":375.128,"inchikey":"NWHCDESSIHFNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.136,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1","spectrum_id":"CCMSLIB00016229603","spectrum_index":17053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163376","exact_mass":408.263,"inchikey":"WNOSCAVYFAJTRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.271,"smiles":"CCCCCCCOC1C(C(O)CNCc2ccccn2)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016229604","spectrum_index":17054},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163376","exact_mass":408.263,"inchikey":"WNOSCAVYFAJTRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.253,"smiles":"CCCCCCCOC1C(C(O)CNCc2ccccn2)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016229605","spectrum_index":17055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balipodect","exact_mass":428.14,"inchikey":"KVHRYLNQDWXAGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.147,"smiles":"COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016229607","spectrum_index":17056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isoxsuprine-monoester-1","exact_mass":385.225,"inchikey":"QAYOFBVPJIPEAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.233,"smiles":"CC(COc1ccccc1)NC(C)C(O)c1ccc(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016229608","spectrum_index":17057},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9923868","exact_mass":367.154,"inchikey":"FEABXCREHFVJCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.143,"smiles":"CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2","spectrum_id":"CCMSLIB00016229609","spectrum_index":17058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9923868","exact_mass":367.154,"inchikey":"FEABXCREHFVJCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.161,"smiles":"CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2","spectrum_id":"CCMSLIB00016229610","spectrum_index":17059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[2-[(4-chlorophenyl)sulfonylaminomethyl)indan-5-yl]acetic acid","exact_mass":379.065,"inchikey":"PNAKMOCXPDQBOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.072,"smiles":"O=C(O)Cc1cc2c(cc1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2","spectrum_id":"CCMSLIB00016229611","spectrum_index":17060},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mixanpril","exact_mass":385.135,"inchikey":"GKYIONYOYVKKQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.125,"smiles":"CC(NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016229612","spectrum_index":17061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mixanpril","exact_mass":385.135,"inchikey":"GKYIONYOYVKKQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.143,"smiles":"CC(NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016229613","spectrum_index":17062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid","exact_mass":531.201,"inchikey":"LROWLFSPDIVWSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.208,"smiles":"CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1","spectrum_id":"CCMSLIB00016229614","spectrum_index":17063},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid","exact_mass":531.201,"inchikey":"LROWLFSPDIVWSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.19,"smiles":"CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1","spectrum_id":"CCMSLIB00016229615","spectrum_index":17064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PU-H71","exact_mass":512.057,"inchikey":"SUPVGFZUWFMATN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.065,"smiles":"CC(C)NCCCn1c(Sc2c(I)cc3OCOc3c2)nc2c(N)ncnc21","spectrum_id":"CCMSLIB00016229616","spectrum_index":17065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dronedarone","exact_mass":556.3,"inchikey":"ZQTNQVWKHCQYLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.307,"smiles":"CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1","spectrum_id":"CCMSLIB00016229617","spectrum_index":17066},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.245,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.235,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016229618","spectrum_index":17067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.245,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.253,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016229619","spectrum_index":17068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aliskiren","exact_mass":551.397,"inchikey":"UXOWGYHJODZGMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.405,"smiles":"COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016229620","spectrum_index":17069},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aliskiren","exact_mass":551.397,"inchikey":"UXOWGYHJODZGMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.387,"smiles":"COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016229621","spectrum_index":17070},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amsilarotene","exact_mass":385.146,"inchikey":"VVTNSTLJOVCBDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.136,"smiles":"C[Si](C)(C)c1cc([Si](C)(C)C)cc(C(=O)Nc2ccc(C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016229622","spectrum_index":17071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Amsilarotene","exact_mass":385.146,"inchikey":"VVTNSTLJOVCBDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.154,"smiles":"C[Si](C)(C)c1cc([Si](C)(C)C)cc(C(=O)Nc2ccc(C(=O)O)cc2)c1","spectrum_id":"CCMSLIB00016229623","spectrum_index":17072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid","exact_mass":531.204,"inchikey":"LROWLFSPDIVWSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.212,"smiles":"CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1","spectrum_id":"CCMSLIB00016229624","spectrum_index":17073},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid","exact_mass":531.204,"inchikey":"LROWLFSPDIVWSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.194,"smiles":"CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1","spectrum_id":"CCMSLIB00016229625","spectrum_index":17074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OXMETIDINE","exact_mass":399.137,"inchikey":"YTBDPHYVGACIPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.145,"smiles":"Cc1c(CSCCNc2ncc(Cc3cc4c(cc3)OCO4)c(=O)[nH]2)nc[nH]1","spectrum_id":"CCMSLIB00016229627","spectrum_index":17075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PU-H71","exact_mass":512.049,"inchikey":"SUPVGFZUWFMATN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.057,"smiles":"CC(C)NCCCn1c(Sc2c(I)cc3OCOc3c2)nc2c(N)ncnc21","spectrum_id":"CCMSLIB00016229628","spectrum_index":17076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Chloropyramine","exact_mass":289.135,"inchikey":"ICKFFNBDFNZJSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.142,"smiles":"CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1","spectrum_id":"CCMSLIB00016229629","spectrum_index":17077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyrrolifene","exact_mass":351.22,"inchikey":"XPSOFSIDLMRECY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.228,"smiles":"CC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN1CCCC1","spectrum_id":"CCMSLIB00016229630","spectrum_index":17078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SERAZAPINE","exact_mass":361.179,"inchikey":"WPGUWABWNUSPMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.187,"smiles":"COC(=O)c1c2C3CN(C)CCN3c3ccccc3Cn2c2ccccc12","spectrum_id":"CCMSLIB00016229631","spectrum_index":17079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trimipramine","exact_mass":294.21,"inchikey":"ZSCDBOWYZJWBIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.218,"smiles":"CC(CN(C)C)CN1c2ccccc2CCc2ccccc21","spectrum_id":"CCMSLIB00016229632","spectrum_index":17080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"89592-45-0","exact_mass":312.148,"inchikey":"VMDUABMKBUKKPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.155,"smiles":"CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1C","spectrum_id":"CCMSLIB00016229633","spectrum_index":17081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PD163376","exact_mass":408.263,"inchikey":"WNOSCAVYFAJTRP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.271,"smiles":"CCCCCCCOC1C(C(O)CNCc2ccccn2)OC2OC(C)(C)OC21","spectrum_id":"CCMSLIB00016229634","spectrum_index":17082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"140890-70-6","exact_mass":367.175,"inchikey":"TVGRUCPXRHSHGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.183,"smiles":"Fc1ccc(C(OCCNCCc2ccccc2)c2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00016229635","spectrum_index":17083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AM-36","exact_mass":458.27,"inchikey":"ZGSFWANJADAZQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.278,"smiles":"CC(C)(C)c1cc(CN2CCN(CC(O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O","spectrum_id":"CCMSLIB00016229636","spectrum_index":17084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"76988-39-1","exact_mass":339.033,"inchikey":"CLYXKIKVKJZIOF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.041,"smiles":"Clc1cc2c(cc1)-c1ncncc1CN=C2c1ccccc1Cl","spectrum_id":"CCMSLIB00016229637","spectrum_index":17085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Piroxicam cinnamate","exact_mass":461.104,"inchikey":"GPUVGQIASQNZET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.112,"smiles":"CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C=Cc2ccccc2)c2ccccc2S1(=O)=O","spectrum_id":"CCMSLIB00016229638","spectrum_index":17086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"doxycycline","exact_mass":444.154,"inchikey":"SGKRLCUYIXIAHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.162,"smiles":"CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2","spectrum_id":"CCMSLIB00016229639","spectrum_index":17087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sanclomycine","exact_mass":444.154,"inchikey":"NWXMGUDVXFXRIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.161,"smiles":"CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3CC12","spectrum_id":"CCMSLIB00016229640","spectrum_index":17088},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safinamide","exact_mass":302.142,"inchikey":"NEMGRZFTLSKBAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.132,"smiles":"CC(NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O","spectrum_id":"CCMSLIB00016229641","spectrum_index":17089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Safinamide","exact_mass":302.142,"inchikey":"NEMGRZFTLSKBAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.15,"smiles":"CC(NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O","spectrum_id":"CCMSLIB00016229642","spectrum_index":17090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ARILDONE","exact_mass":368.181,"inchikey":"DIXRMZGIJNJUGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.189,"smiles":"CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC","spectrum_id":"CCMSLIB00016229643","spectrum_index":17091},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.241,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.23,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016229644","spectrum_index":17092},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.241,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.204,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016229645","spectrum_index":17093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL48508","exact_mass":525.241,"inchikey":"OBEWNICYLBRJEM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.248,"smiles":"CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1","spectrum_id":"CCMSLIB00016229646","spectrum_index":17094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD1208","exact_mass":379.134,"inchikey":"MCUJKPPARUPFJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.142,"smiles":"NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1","spectrum_id":"CCMSLIB00016229647","spectrum_index":17095},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aliskiren","exact_mass":551.394,"inchikey":"UXOWGYHJODZGMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":574.383,"smiles":"COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016229648","spectrum_index":17096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aliskiren","exact_mass":551.394,"inchikey":"UXOWGYHJODZGMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.402,"smiles":"COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1","spectrum_id":"CCMSLIB00016229649","spectrum_index":17097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Carabersat","exact_mass":357.138,"inchikey":"RCLXAPJEFHPYEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.145,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1ccc(F)cc1","spectrum_id":"CCMSLIB00016229650","spectrum_index":17098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tidembersat","exact_mass":375.128,"inchikey":"NWHCDESSIHFNIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.136,"smiles":"CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1","spectrum_id":"CCMSLIB00016229651","spectrum_index":17099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Balipodect","exact_mass":428.14,"inchikey":"KVHRYLNQDWXAGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.148,"smiles":"COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O","spectrum_id":"CCMSLIB00016229652","spectrum_index":17100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isoxsuprine-monoester-1","exact_mass":385.226,"inchikey":"QAYOFBVPJIPEAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.233,"smiles":"CC(COc1ccccc1)NC(C)C(O)c1ccc(OC(=O)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00016229653","spectrum_index":17101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SCHEMBL9923868","exact_mass":367.154,"inchikey":"FEABXCREHFVJCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.162,"smiles":"CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2","spectrum_id":"CCMSLIB00016229654","spectrum_index":17102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"[2-[(4-chlorophenyl)sulfonylaminomethyl)indan-5-yl]acetic acid","exact_mass":379.065,"inchikey":"PNAKMOCXPDQBOS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.073,"smiles":"O=C(O)Cc1cc2c(cc1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2","spectrum_id":"CCMSLIB00016229655","spectrum_index":17103},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mixanpril","exact_mass":385.135,"inchikey":"GKYIONYOYVKKQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.125,"smiles":"CC(NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016229656","spectrum_index":17104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mixanpril","exact_mass":385.135,"inchikey":"GKYIONYOYVKKQI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.143,"smiles":"CC(NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00016229657","spectrum_index":17105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dronedarone","exact_mass":556.296,"inchikey":"ZQTNQVWKHCQYLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.304,"smiles":"CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1","spectrum_id":"CCMSLIB00016229658","spectrum_index":17106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid","exact_mass":531.201,"inchikey":"LROWLFSPDIVWSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.209,"smiles":"CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1","spectrum_id":"CCMSLIB00016229659","spectrum_index":17107},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid","exact_mass":531.201,"inchikey":"LROWLFSPDIVWSD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.191,"smiles":"CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1","spectrum_id":"CCMSLIB00016229660","spectrum_index":17108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Yohimbine","exact_mass":354.195,"inchikey":"BLGXFZZNTVWLAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.203,"smiles":"COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21","spectrum_id":"CCMSLIB00016229661","spectrum_index":17109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate","exact_mass":406.295,"inchikey":"ZXKUTOMRBVXFKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.303,"smiles":"CC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC4CCCCC43)CC2)CC1","spectrum_id":"CCMSLIB00016229662","spectrum_index":17110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENCIPRAZINE","exact_mass":432.226,"inchikey":"KSQCNASWXSCJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.234,"smiles":"COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1","spectrum_id":"CCMSLIB00016229663","spectrum_index":17111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"263384-65-2","exact_mass":358.136,"inchikey":"AIJIQCBYMBZLJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.144,"smiles":"COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1)cc2CCN(C)C","spectrum_id":"CCMSLIB00016229664","spectrum_index":17112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fezolamine","exact_mass":305.19,"inchikey":"NELSQLPTEWCHQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.197,"smiles":"CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1","spectrum_id":"CCMSLIB00016229665","spectrum_index":17113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acolbifene","exact_mass":457.225,"inchikey":"DUYNJNWVGIWJRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.233,"smiles":"CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016229666","spectrum_index":17114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aticaprant","exact_mass":418.206,"inchikey":"ZHPMYDSXGRRERG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.214,"smiles":"Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1","spectrum_id":"CCMSLIB00016229667","spectrum_index":17115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-214662","exact_mass":489.13,"inchikey":"OLCWFLWEHWLBTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.138,"smiles":"N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2","spectrum_id":"CCMSLIB00016229668","spectrum_index":17116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benztropine","exact_mass":307.194,"inchikey":"GIJXKZJWITVLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.202,"smiles":"CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2","spectrum_id":"CCMSLIB00016229669","spectrum_index":17117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desmethyl SCH 442416","exact_mass":375.145,"inchikey":"AXDUXMMFIPBLRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.152,"smiles":"Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12","spectrum_id":"CCMSLIB00016229670","spectrum_index":17118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sivifene","exact_mass":394.092,"inchikey":"YOQPCWIXYUNEET-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.1,"smiles":"O=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00016229671","spectrum_index":17119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terazosin","exact_mass":387.191,"inchikey":"VCKUSRYTPJJLNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.199,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1","spectrum_id":"CCMSLIB00016229672","spectrum_index":17120},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terazosin","exact_mass":387.191,"inchikey":"VCKUSRYTPJJLNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.181,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1","spectrum_id":"CCMSLIB00016229673","spectrum_index":17121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.086,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016229674","spectrum_index":17122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"444287-44-9","exact_mass":355.117,"inchikey":"ZBXHNCURDISBRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.125,"smiles":"O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1","spectrum_id":"CCMSLIB00016229675","spectrum_index":17123},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"444287-44-9","exact_mass":355.117,"inchikey":"ZBXHNCURDISBRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.107,"smiles":"O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1","spectrum_id":"CCMSLIB00016229676","spectrum_index":17124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antiulcer Agent 1","exact_mass":357.169,"inchikey":"KZOFCELNVLSKGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.177,"smiles":"COc1c(OC)cc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1","spectrum_id":"CCMSLIB00016229679","spectrum_index":17125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3514","exact_mass":519.256,"inchikey":"JMEYDSHPKCSIJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.264,"smiles":"CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1","spectrum_id":"CCMSLIB00016229681","spectrum_index":17126},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3514","exact_mass":519.256,"inchikey":"JMEYDSHPKCSIJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.22,"smiles":"CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1","spectrum_id":"CCMSLIB00016229682","spectrum_index":17127},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defactinib","exact_mass":510.141,"inchikey":"FWLMVFUGMHIOAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.131,"smiles":"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1","spectrum_id":"CCMSLIB00016229683","spectrum_index":17128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defactinib","exact_mass":510.141,"inchikey":"FWLMVFUGMHIOAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.149,"smiles":"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1","spectrum_id":"CCMSLIB00016229684","spectrum_index":17129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Becanthone","exact_mass":384.187,"inchikey":"ATQREMXMJIWUIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.195,"smiles":"CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O","spectrum_id":"CCMSLIB00016229685","spectrum_index":17130},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Becanthone","exact_mass":384.187,"inchikey":"ATQREMXMJIWUIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.177,"smiles":"CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O","spectrum_id":"CCMSLIB00016229686","spectrum_index":17131},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Febuverine","exact_mass":466.283,"inchikey":"XYCYZUNVTJSIML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.273,"smiles":"CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016229687","spectrum_index":17132},{"adduct":"[M+K]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Febuverine","exact_mass":466.283,"inchikey":"XYCYZUNVTJSIML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.247,"smiles":"CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016229688","spectrum_index":17133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Febuverine","exact_mass":466.283,"inchikey":"XYCYZUNVTJSIML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.291,"smiles":"CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016229689","spectrum_index":17134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE4 inhibitor intermediate 1","exact_mass":375.205,"inchikey":"YTFBNFMILWHYAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.213,"smiles":"COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1","spectrum_id":"CCMSLIB00016229690","spectrum_index":17135},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE4 inhibitor intermediate 1","exact_mass":375.205,"inchikey":"YTFBNFMILWHYAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.194,"smiles":"COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1","spectrum_id":"CCMSLIB00016229691","spectrum_index":17136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL416411","exact_mass":405.131,"inchikey":"OHLMRBMVXRKABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.138,"smiles":"CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016229692","spectrum_index":17137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate","exact_mass":406.295,"inchikey":"ZXKUTOMRBVXFKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.303,"smiles":"CC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC4CCCCC43)CC2)CC1","spectrum_id":"CCMSLIB00016229693","spectrum_index":17138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"263384-65-2","exact_mass":358.136,"inchikey":"AIJIQCBYMBZLJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.144,"smiles":"COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1)cc2CCN(C)C","spectrum_id":"CCMSLIB00016229694","spectrum_index":17139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fezolamine","exact_mass":305.19,"inchikey":"NELSQLPTEWCHQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.198,"smiles":"CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1","spectrum_id":"CCMSLIB00016229695","spectrum_index":17140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acolbifene","exact_mass":457.226,"inchikey":"DUYNJNWVGIWJRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.234,"smiles":"CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2","spectrum_id":"CCMSLIB00016229696","spectrum_index":17141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aticaprant","exact_mass":418.206,"inchikey":"ZHPMYDSXGRRERG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.214,"smiles":"Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1","spectrum_id":"CCMSLIB00016229697","spectrum_index":17142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BMS-214662","exact_mass":489.129,"inchikey":"OLCWFLWEHWLBTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.137,"smiles":"N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2","spectrum_id":"CCMSLIB00016229698","spectrum_index":17143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benztropine","exact_mass":307.194,"inchikey":"GIJXKZJWITVLHI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.202,"smiles":"CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2","spectrum_id":"CCMSLIB00016229699","spectrum_index":17144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desmethyl SCH 442416","exact_mass":375.145,"inchikey":"AXDUXMMFIPBLRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.153,"smiles":"Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12","spectrum_id":"CCMSLIB00016229700","spectrum_index":17145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Febuverine","exact_mass":466.283,"inchikey":"XYCYZUNVTJSIML-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.291,"smiles":"CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1","spectrum_id":"CCMSLIB00016229701","spectrum_index":17146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"terazosin","exact_mass":387.191,"inchikey":"VCKUSRYTPJJLNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.199,"smiles":"COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1","spectrum_id":"CCMSLIB00016229702","spectrum_index":17147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pradefovir","exact_mass":423.086,"inchikey":"GWNHAOBXDGOXRR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.094,"smiles":"Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1","spectrum_id":"CCMSLIB00016229703","spectrum_index":17148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Yohimbine","exact_mass":354.195,"inchikey":"BLGXFZZNTVWLAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.203,"smiles":"COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21","spectrum_id":"CCMSLIB00016229704","spectrum_index":17149},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"444287-44-9","exact_mass":355.118,"inchikey":"ZBXHNCURDISBRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.107,"smiles":"O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1","spectrum_id":"CCMSLIB00016229705","spectrum_index":17150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"444287-44-9","exact_mass":355.118,"inchikey":"ZBXHNCURDISBRO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.126,"smiles":"O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1","spectrum_id":"CCMSLIB00016229706","spectrum_index":17151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Antiulcer Agent 1","exact_mass":357.169,"inchikey":"KZOFCELNVLSKGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.177,"smiles":"COc1c(OC)cc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1","spectrum_id":"CCMSLIB00016229708","spectrum_index":17152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ENCIPRAZINE","exact_mass":432.226,"inchikey":"KSQCNASWXSCJTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.234,"smiles":"COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1","spectrum_id":"CCMSLIB00016229709","spectrum_index":17153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3514","exact_mass":519.257,"inchikey":"JMEYDSHPKCSIJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.265,"smiles":"CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1","spectrum_id":"CCMSLIB00016229710","spectrum_index":17154},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZD3514","exact_mass":519.257,"inchikey":"JMEYDSHPKCSIJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.247,"smiles":"CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1","spectrum_id":"CCMSLIB00016229711","spectrum_index":17155},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ulimorelin","exact_mass":538.294,"inchikey":"WGYPAJVJMXQXTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.284,"smiles":"CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1","spectrum_id":"CCMSLIB00016229712","spectrum_index":17156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ulimorelin","exact_mass":538.294,"inchikey":"WGYPAJVJMXQXTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.302,"smiles":"CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1","spectrum_id":"CCMSLIB00016229713","spectrum_index":17157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defactinib","exact_mass":510.141,"inchikey":"FWLMVFUGMHIOAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.148,"smiles":"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1","spectrum_id":"CCMSLIB00016229714","spectrum_index":17158},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Defactinib","exact_mass":510.141,"inchikey":"FWLMVFUGMHIOAA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.13,"smiles":"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1","spectrum_id":"CCMSLIB00016229715","spectrum_index":17159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Becanthone","exact_mass":384.187,"inchikey":"ATQREMXMJIWUIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.195,"smiles":"CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O","spectrum_id":"CCMSLIB00016229716","spectrum_index":17160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ceritinib","exact_mass":557.223,"inchikey":"VERWOWGGCGHDQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.23,"smiles":"Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1","spectrum_id":"CCMSLIB00016229718","spectrum_index":17161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PDE4 inhibitor intermediate 1","exact_mass":375.205,"inchikey":"YTFBNFMILWHYAP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.213,"smiles":"COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1","spectrum_id":"CCMSLIB00016229719","spectrum_index":17162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHEMBL416411","exact_mass":405.129,"inchikey":"OHLMRBMVXRKABN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.137,"smiles":"CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1","spectrum_id":"CCMSLIB00016229720","spectrum_index":17163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acryloyl chloride_6-amino-n-carproic acid","exact_mass":185.105,"inchikey":"SAQWCPXBLNGTCC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.112,"smiles":"C=CC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427655","spectrum_index":17164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,3- dimetylacryloyl-chloride_6-amino-n-carproic acid","exact_mass":213.137,"inchikey":"DRNHHTSRXBQZTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.144,"smiles":"CC(C)=CC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427657","spectrum_index":17165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propionyl-chloride_6-amino-n-carproic acid","exact_mass":187.12,"inchikey":"ONQUBECBZMOBBO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":188.127,"smiles":"CCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427659","spectrum_index":17166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butyryl-chloride_6-amino-n-carproic acid","exact_mass":201.136,"inchikey":"DVKQFGGYTTYRGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":202.143,"smiles":"CCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427661","spectrum_index":17167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pentanoyl-chloride_6-amino-n-carproic acid","exact_mass":215.152,"inchikey":"GJFZBYUKRQMAEY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":216.159,"smiles":"CCCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427663","spectrum_index":17168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linoleoyl chloride_6-amino-n-carproic acid","exact_mass":393.328,"inchikey":"VNTXZLRVFDZUCN-HZJYTTRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.335,"smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427665","spectrum_index":17169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"heptanoyl-chloride_6-amino-n-carproic acid","exact_mass":243.185,"inchikey":"WUFPURUUSKLABF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":244.192,"smiles":"CCCCCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427667","spectrum_index":17170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"octanoyl-chloride_6-amino-n-carproic acid","exact_mass":257.201,"inchikey":"JXHVOGJHTBBLBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.208,"smiles":"CCCCCCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427669","spectrum_index":17171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oleoyl chloride_6-amino-n-carproic acid","exact_mass":395.343,"inchikey":"QYEJSNWIYJRPRK-KTKRTIGZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.35,"smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427672","spectrum_index":17172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nonanoyl-chloride_6-amino-n-carproic acid","exact_mass":271.217,"inchikey":"SBLCUTIOHNPTHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.224,"smiles":"CCCCCCCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427674","spectrum_index":17173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"decanoyl-chloride_6-amino-n-carproic acid","exact_mass":285.233,"inchikey":"YBIBDFKVNLYIKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.24,"smiles":"CCCCCCCCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427676","spectrum_index":17174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"myristoyl-chloride_6-amino-n-carproic acid","exact_mass":341.297,"inchikey":"MWKRLSGOLIABHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.304,"smiles":"CCCCCCCCCCCCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427678","spectrum_index":17175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"palmitoyl chloride_6-amino-n-carproic acid","exact_mass":369.329,"inchikey":"SBZJCXSPPVEWMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.336,"smiles":"CCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427679","spectrum_index":17176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fuamryl chloride_6-amino-n-carproic acid","exact_mass":229.095,"inchikey":"OHQFLBMAHZJOJA-AATRIKPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":230.102,"smiles":"O=C(O)/C=C/C(=O)NCCCCCC(=O)O","spectrum_id":"CCMSLIB00017427680","spectrum_index":17177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-amino-n-carproic acid","exact_mass":131.095,"inchikey":"SLXKOJJOQWFEFD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.102,"smiles":"O=C(O)CCCCCN","spectrum_id":"CCMSLIB00017427682","spectrum_index":17178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linoleoyl chloride","exact_mass":280.24,"inchikey":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.247,"smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017427683","spectrum_index":17179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linoleoyl chloride","exact_mass":280.24,"inchikey":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.247,"smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017427684","spectrum_index":17180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acetyl-chloride_Trans-L-4-Hydroxyproline","exact_mass":173.072,"inchikey":"BAPRUDZDYCKSOQ-RITPCOANSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.079,"smiles":"CC(=O)N1C[C@H](O)C[C@H]1C(=O)O","spectrum_id":"CCMSLIB00017427685","spectrum_index":17181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oleoyl chloride_Trans-L-4-Hydroxyproline","exact_mass":395.305,"inchikey":"OQVBAPYQLKZOMX-XCTJSALUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.312,"smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)O","spectrum_id":"CCMSLIB00017427687","spectrum_index":17182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nonanoyl-chloride","exact_mass":158.133,"inchikey":"FBUKVWPVBMHYJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.14,"smiles":"CCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017427688","spectrum_index":17183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acryloyl chloride_Mefenamic acid","exact_mass":295.125,"inchikey":"UAAKGIZMWCUALZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.132,"smiles":"C=CC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427691","spectrum_index":17184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acetyl-chloride_Mefenamic acid","exact_mass":283.124,"inchikey":"FXVOSFCWAUSFIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.131,"smiles":"CC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427693","spectrum_index":17185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,3- dimetylacryloyl-chloride_Mefenamic acid","exact_mass":323.157,"inchikey":"NXAJFAYKDWGGLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.164,"smiles":"CC(C)=CC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427695","spectrum_index":17186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid","exact_mass":241.11,"inchikey":"HYYBABOKPJLUIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.117,"smiles":"CC1=C(C(NC2=CC=CC=C2C(O)=O)=CC=C1)C","spectrum_id":"CCMSLIB00017427698","spectrum_index":17187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"propionyl-chloride_Mefenamic acid","exact_mass":297.14,"inchikey":"RAYKKYOBBDIYGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.147,"smiles":"CCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427700","spectrum_index":17188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"butyryl-chloride_Mefenamic acid","exact_mass":311.156,"inchikey":"AMADMDKXLIMADC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.164,"smiles":"CCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427702","spectrum_index":17189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pentanoyl-chloride_Mefenamic acid","exact_mass":325.173,"inchikey":"KAKOAFWCVXGSFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.18,"smiles":"CCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427704","spectrum_index":17190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linoleoyl chloride_Mefenamic acid","exact_mass":503.34,"inchikey":"AXFILMRMBICOOR-MURFETPASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.347,"smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427706","spectrum_index":17191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"heptanoyl-chloride_Mefenamic acid","exact_mass":353.205,"inchikey":"YMBOYRHCRWEDPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.212,"smiles":"CCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427709","spectrum_index":17192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"octanoyl-chloride_Mefenamic acid","exact_mass":367.221,"inchikey":"PIBQIQLZXLKBPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.228,"smiles":"CCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427712","spectrum_index":17193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Oleoyl chloride_Mefenamic acid","exact_mass":505.356,"inchikey":"GYKREQISNRPLSX-QXMHVHEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.363,"smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427714","spectrum_index":17194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nonanoyl-chloride_Mefenamic acid","exact_mass":381.236,"inchikey":"WQAZZCSPSAOFQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.243,"smiles":"CCCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427715","spectrum_index":17195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nonanoyl-chloride","exact_mass":158.131,"inchikey":"FBUKVWPVBMHYJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.138,"smiles":"CCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017427716","spectrum_index":17196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"decanoyl-chloride_Mefenamic acid","exact_mass":395.251,"inchikey":"GNQGHLSUZTUNLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.258,"smiles":"CCCCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427717","spectrum_index":17197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"myristoyl-chloride_Mefenamic acid","exact_mass":451.311,"inchikey":"IXGCJQTVCGJVIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.318,"smiles":"CCCCCCCCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427720","spectrum_index":17198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"palmitoyl chloride_Mefenamic acid","exact_mass":479.34,"inchikey":"VLYYJOZCAIDVBR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.347,"smiles":"CCCCCCCCCCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C","spectrum_id":"CCMSLIB00017427721","spectrum_index":17199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"palmitoyl chloride","exact_mass":256.241,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.248,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017427722","spectrum_index":17200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fuamryl chloride_Mefenamic acid","exact_mass":339.116,"inchikey":"BDKVYMKAANIQFK-ZHACJKMWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.123,"smiles":"Cc1cccc(N(C(=O)/C=C/C(=O)O)c2ccccc2C(=O)O)c1C","spectrum_id":"CCMSLIB00017427724","spectrum_index":17201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linoleoyl chloride","exact_mass":280.24,"inchikey":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.247,"smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017427725","spectrum_index":17202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-(S)-4-Cyanophenylalanine_1-octacosanol","exact_mass":582.507,"inchikey":"MZKBDFLSLLPCAT-QNGWXLTQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.514,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1ccc(C#N)cc1","spectrum_id":"CCMSLIB00017427726","spectrum_index":17203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_3-methyl-2-butaen-1-ol","exact_mass":239.072,"inchikey":"YXETZWPHPQIFOB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.079,"smiles":"CC(C)=CCOC(=O)c1ccc(Cl)c(N)c1","spectrum_id":"CCMSLIB00017427727","spectrum_index":17204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_3-methyl-2-butanol","exact_mass":241.087,"inchikey":"BCXRYZLXWKZODL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.094,"smiles":"CC(C)C(C)OC(=O)c1ccc(Cl)c(N)c1","spectrum_id":"CCMSLIB00017427728","spectrum_index":17205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_2-methyl-3-pentanol","exact_mass":255.104,"inchikey":"VSOWXLHLSCXUIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.111,"smiles":"CCC(OC(=O)c1ccc(Cl)c(N)c1)C(C)C","spectrum_id":"CCMSLIB00017427729","spectrum_index":17206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_2-heptanol","exact_mass":269.12,"inchikey":"KNYMSBFPBHQDTI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.127,"smiles":"CCCCCC(C)OC(=O)c1ccc(Cl)c(N)c1","spectrum_id":"CCMSLIB00017427730","spectrum_index":17207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_2,4-decadien-1-ol","exact_mass":307.138,"inchikey":"QUQOUEVRANZUQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.145,"smiles":"CCCCCC=CC=CCOC(=O)c1ccc(Cl)c(N)c1","spectrum_id":"CCMSLIB00017427731","spectrum_index":17208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_4-decen-1-ol","exact_mass":309.154,"inchikey":"DJBORQKLEDVYOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.161,"smiles":"CCCCCC=CCCCOC(=O)c1ccc(Cl)c(N)c1","spectrum_id":"CCMSLIB00017427732","spectrum_index":17209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_2-octanol","exact_mass":283.137,"inchikey":"ZXWMBPZNZLRTMC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.144,"smiles":"CCCCCCC(C)OC(=O)c1ccc(Cl)c(N)c1","spectrum_id":"CCMSLIB00017427733","spectrum_index":17210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_2-nonanol","exact_mass":297.153,"inchikey":"UQRRZJHOCARADK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.16,"smiles":"CCCCCCCC(C)OC(=O)c1ccc(Cl)c(N)c1","spectrum_id":"CCMSLIB00017427734","spectrum_index":17211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_1-dodecanol","exact_mass":339.202,"inchikey":"PFDZHCMFQQMXSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.209,"smiles":"CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1","spectrum_id":"CCMSLIB00017427735","spectrum_index":17212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_2-ethylphenol","exact_mass":275.074,"inchikey":"ZKGPSYNYEGSIEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.081,"smiles":"CCc1ccccc1OC(=O)c1ccc(Cl)c(N)c1","spectrum_id":"CCMSLIB00017427736","spectrum_index":17213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_2-butene-1,4-diol","exact_mass":241.051,"inchikey":"XWRLGIPJEHGOIM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.058,"smiles":"Nc1cc(C(=O)OCC=CCO)ccc1Cl","spectrum_id":"CCMSLIB00017427737","spectrum_index":17214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-Aminoorotic Acid_2-hexanol","exact_mass":255.127,"inchikey":"BMDLMWANSZOXMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.134,"smiles":"CCCCC(C)OC(=O)c1[nH]c(=O)[nH]c(=O)c1N","spectrum_id":"CCMSLIB00017427738","spectrum_index":17215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-Aminoorotic Acid_2-dodecanol","exact_mass":339.221,"inchikey":"KUFYIJSULDMUAE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.228,"smiles":"CCCCCCCCCCC(C)OC(=O)c1[nH]c(=O)[nH]c(=O)c1N","spectrum_id":"CCMSLIB00017427739","spectrum_index":17216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-methyl-3-buten-2-ol","exact_mass":258.114,"inchikey":"FMBNNNGXVSGYTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.121,"smiles":"C=CC(C)(C)OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427740","spectrum_index":17217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_3-methyl-2-butanol","exact_mass":260.13,"inchikey":"YBQPXLYXMCJWGQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.137,"smiles":"CC(C)C(C)OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427742","spectrum_index":17218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2,3-butandiol","exact_mass":262.109,"inchikey":"WUTOCMCGWOGHIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.116,"smiles":"CC(O)C(C)OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427743","spectrum_index":17219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_1,2-butandiol","exact_mass":262.109,"inchikey":"BDXXPOKNUTYACE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.116,"smiles":"CCC(O)COC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427744","spectrum_index":17220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-hexanol","exact_mass":274.146,"inchikey":"RPXZQZIPNSDVSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.153,"smiles":"CCCCC(C)OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427745","spectrum_index":17221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-heptanol","exact_mass":288.162,"inchikey":"XKHQBIXPIIPVAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.169,"smiles":"CCCCCC(C)OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427746","spectrum_index":17222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2,4-decadien-1-ol","exact_mass":326.178,"inchikey":"LYIQQSBCQYAFPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.185,"smiles":"CCCCCC=CC=CCOC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427747","spectrum_index":17223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_4-decen-1-ol","exact_mass":328.194,"inchikey":"RBKMPKTUOJJDTP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.201,"smiles":"CCCCCC=CCCCOC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427748","spectrum_index":17224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-octanol","exact_mass":302.178,"inchikey":"CFKUHLLETYXPMK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.185,"smiles":"CCCCCCC(C)OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427749","spectrum_index":17225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-nonanol","exact_mass":316.194,"inchikey":"LQCLNDGYDDKRHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.201,"smiles":"CCCCCCCC(C)OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427750","spectrum_index":17226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-decanol","exact_mass":330.21,"inchikey":"WZXHPFIPMVRVCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.217,"smiles":"CCCCCCCCC(C)OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427751","spectrum_index":17227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_behenyl-alcohol","exact_mass":498.393,"inchikey":"UHYORGQVEJRGMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.4,"smiles":"CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427752","spectrum_index":17228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_1-dodecanol","exact_mass":358.241,"inchikey":"BSYPGTFIQXWKGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.248,"smiles":"CCCCCCCCCCCCOC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427753","spectrum_index":17229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_1-octanol","exact_mass":302.178,"inchikey":"CPQVTOCAWLNJDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.185,"smiles":"CCCCCCCCOC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427754","spectrum_index":17230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_heptanol","exact_mass":288.162,"inchikey":"XETZNSCOGOSCFW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.169,"smiles":"CCCCCCCOC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427755","spectrum_index":17231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-ethylphenol","exact_mass":294.115,"inchikey":"LURBNCWFMXYIKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.122,"smiles":"CCc1ccccc1OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427756","spectrum_index":17232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-butene-1,4-diol","exact_mass":260.094,"inchikey":"RVXYAEWTDUIIHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.101,"smiles":"O=C(OCC=CCO)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427757","spectrum_index":17233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_1,3-propandrol","exact_mass":248.093,"inchikey":"XNGFPGQCDXTLMN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":249.1,"smiles":"O=C(OCCCO)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427758","spectrum_index":17234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trans-L-4-Hydroxyproline_heptanol","exact_mass":229.167,"inchikey":"UVUGNBWSDCUEJY-MNOVXSKESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":230.174,"smiles":"CCCCCCCOC(=O)[C@@H]1C[C@@H](O)CN1","spectrum_id":"CCMSLIB00017427759","spectrum_index":17235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trans-L-4-Hydroxyproline_2-ethylphenol","exact_mass":235.121,"inchikey":"WWNYMBXBVDEJST-MNOVXSKESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.128,"smiles":"CCc1ccccc1OC(=O)[C@@H]1C[C@@H](O)CN1","spectrum_id":"CCMSLIB00017427760","spectrum_index":17236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trans-L-4-Hydroxyproline","exact_mass":131.06,"inchikey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.067,"smiles":"O[C@@H]1C[C@@H](C(O)=O)NC1","spectrum_id":"CCMSLIB00017427761","spectrum_index":17237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_3-methyl-2-butanol","exact_mass":283.16,"inchikey":"UEGSIDKNDUUCAV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.167,"smiles":"CC(C)C(C)OC(=O)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427762","spectrum_index":17238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_1,2-butandiol","exact_mass":285.14,"inchikey":"ZWJKSDXTUUPKNA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.147,"smiles":"CCC(O)COC(=O)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427764","spectrum_index":17239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_1-dodecanol","exact_mass":381.271,"inchikey":"LQXNLXJCUFFZJT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.278,"smiles":"CCCCCCCCCCCCOC(=O)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427765","spectrum_index":17240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_heptanol","exact_mass":311.193,"inchikey":"VTPXALLJIJSSOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.2,"smiles":"CCCCCCCOC(=O)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427766","spectrum_index":17241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_2-ethylphenol","exact_mass":317.146,"inchikey":"XWRYNGLALORWCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.153,"smiles":"CCc1ccccc1OC(=O)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427767","spectrum_index":17242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid","exact_mass":213.078,"inchikey":"ZWJINEZUASEZBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.085,"smiles":"O=C(O)C1=CC=CC=C1NC2=CC=CC=C2","spectrum_id":"CCMSLIB00017427769","spectrum_index":17243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_1,2,6-trihydroxyl-hexane","exact_mass":329.167,"inchikey":"UBIMXFKYUPCCSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.174,"smiles":"O=C(OCC(O)CCCCO)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427771","spectrum_index":17244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_2-butene-1,4-diol","exact_mass":283.124,"inchikey":"MSZMAYPSDINPBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.131,"smiles":"O=C(OCC=CCO)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427773","spectrum_index":17245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_1,2,6-trihydroxyl-hexane","exact_mass":329.168,"inchikey":"TZBFNGWUWFPAER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.175,"smiles":"O=C(OCCCCC(O)CO)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427774","spectrum_index":17246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_1,3-propandrol","exact_mass":271.123,"inchikey":"QVTSUEYBLATCKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.13,"smiles":"O=C(OCCCO)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427775","spectrum_index":17247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid","exact_mass":241.11,"inchikey":"HYYBABOKPJLUIN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.117,"smiles":"CC1=C(C(NC2=CC=CC=C2C(O)=O)=CC=C1)C","spectrum_id":"CCMSLIB00017427776","spectrum_index":17248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_2-heptanol","exact_mass":339.225,"inchikey":"GZWRAQNNFLPCPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.232,"smiles":"CCCCCC(C)OC(=O)c1ccccc1Nc1cccc(C)c1C","spectrum_id":"CCMSLIB00017427777","spectrum_index":17249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_2,4-decadien-1-ol","exact_mass":377.239,"inchikey":"WBBDIQYUGJHFSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.246,"smiles":"CCCCCC=CC=CCOC(=O)c1ccccc1Nc1cccc(C)c1C","spectrum_id":"CCMSLIB00017427778","spectrum_index":17250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_4-decen-1-ol","exact_mass":379.255,"inchikey":"AJOLSDHQGIVNDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.262,"smiles":"CCCCCC=CCCCOC(=O)c1ccccc1Nc1cccc(C)c1C","spectrum_id":"CCMSLIB00017427779","spectrum_index":17251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_2-octanol","exact_mass":353.241,"inchikey":"AVAQMZRQCSOKAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.248,"smiles":"CCCCCCC(C)OC(=O)c1ccccc1Nc1cccc(C)c1C","spectrum_id":"CCMSLIB00017427780","spectrum_index":17252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_1-dodecanol","exact_mass":409.301,"inchikey":"QYMWXTQVHLOCGN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.308,"smiles":"CCCCCCCCCCCCOC(=O)c1ccccc1Nc1cccc(C)c1C","spectrum_id":"CCMSLIB00017427781","spectrum_index":17253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_2-ethylphenol","exact_mass":345.178,"inchikey":"VWVYIIXGAKPKRI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.185,"smiles":"CCc1ccccc1OC(=O)c1ccccc1Nc1cccc(C)c1C","spectrum_id":"CCMSLIB00017427782","spectrum_index":17254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_3-methyl-2-butanol","exact_mass":311.193,"inchikey":"UMEAGWFLADHMMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.2,"smiles":"Cc1cccc(Nc2ccccc2C(=O)OC(C)C(C)C)c1C","spectrum_id":"CCMSLIB00017427783","spectrum_index":17255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_2,3-butandiol","exact_mass":313.172,"inchikey":"IQASIVZSXNHIIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.179,"smiles":"Cc1cccc(Nc2ccccc2C(=O)OC(C)C(C)O)c1C","spectrum_id":"CCMSLIB00017427785","spectrum_index":17256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_2-butene-1,4-diol","exact_mass":311.157,"inchikey":"MNFVKBPDOPDLGP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.164,"smiles":"Cc1cccc(Nc2ccccc2C(=O)OCC=CCO)c1C","spectrum_id":"CCMSLIB00017427787","spectrum_index":17257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mefenamic acid_1,3-propandrol","exact_mass":299.156,"inchikey":"GDOFGBFSCXQATO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.163,"smiles":"Cc1cccc(Nc2ccccc2C(=O)OCCCO)c1C","spectrum_id":"CCMSLIB00017427789","spectrum_index":17258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-Pyrazinedicarboxylic Acid_2-heptanol","exact_mass":266.129,"inchikey":"HUHMTJRVTHYFPE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.136,"smiles":"CCCCCC(C)OC(=O)c1nccnc1C(=O)O","spectrum_id":"CCMSLIB00017427790","spectrum_index":17259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-Pyrazinedicarboxylic Acid_2-dodecanol","exact_mass":336.21,"inchikey":"AGBWHSQGIYBFAQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.217,"smiles":"CCCCCCCCCCC(C)OC(=O)c1nccnc1C(=O)O","spectrum_id":"CCMSLIB00017427791","spectrum_index":17260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-Pyrazinedicarboxylic Acid_lauryl-alcohol","exact_mass":336.21,"inchikey":"SBGPMKSNUHLENM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.217,"smiles":"CCCCCCCCCCCCOC(=O)c1nccnc1C(=O)O","spectrum_id":"CCMSLIB00017427792","spectrum_index":17261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-Pyrazinedicarboxylic Acid_1-pentanol","exact_mass":238.097,"inchikey":"FUYNDOKGKMCVTE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":239.104,"smiles":"CCCCCOC(=O)c1nccnc1C(=O)O","spectrum_id":"CCMSLIB00017427793","spectrum_index":17262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.063,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427795","spectrum_index":17263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.123,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.13,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427796","spectrum_index":17264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427797","spectrum_index":17265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.054,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.061,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427798","spectrum_index":17266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-coumaric acid","exact_mass":164.047,"inchikey":"NGSWKAQJJWESNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":165.054,"smiles":"OC1=CC=C(C=C1)C=CC(O)=O","spectrum_id":"CCMSLIB00017427799","spectrum_index":17267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxypyridine","exact_mass":95.0376,"inchikey":"GRFNBEZIAWKNCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0446,"smiles":"OC1=CC=CN=C1","spectrum_id":"CCMSLIB00017427801","spectrum_index":17268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinine","exact_mass":324.189,"inchikey":"LOUPRKONTZGTKE-WZBLMQSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.196,"smiles":"[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C","spectrum_id":"CCMSLIB00017427802","spectrum_index":17269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.062,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427803","spectrum_index":17270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-(S)-4-Cyanophenylalanine_glucose","exact_mass":352.121,"inchikey":"HBNBJUQITZEEJK-XPABHHOTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.128,"smiles":"N#Cc1ccc(C[C@H](N)C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O)cc1","spectrum_id":"CCMSLIB00017427804","spectrum_index":17271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.123,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.13,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427805","spectrum_index":17272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427807","spectrum_index":17273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxycumarine","exact_mass":162.031,"inchikey":"MJKVTPMWOKAVMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.038,"smiles":"O=C1OC2=C(C=CC=C2)C=C1O","spectrum_id":"CCMSLIB00017427808","spectrum_index":17274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.052,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.059,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427809","spectrum_index":17275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxypyridine","exact_mass":95.0372,"inchikey":"GRFNBEZIAWKNCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0442,"smiles":"OC1=CC=CN=C1","spectrum_id":"CCMSLIB00017427811","spectrum_index":17276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acarbose","exact_mass":645.246,"inchikey":"XUFXOAAUWZOOIT-SXARVLRPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":646.253,"smiles":"O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C","spectrum_id":"CCMSLIB00017427812","spectrum_index":17277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinine","exact_mass":324.187,"inchikey":"LOUPRKONTZGTKE-WZBLMQSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.194,"smiles":"[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C","spectrum_id":"CCMSLIB00017427813","spectrum_index":17278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.063,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427814","spectrum_index":17279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.123,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.13,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427815","spectrum_index":17280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427816","spectrum_index":17281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.054,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.061,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427818","spectrum_index":17282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxypyridine","exact_mass":95.0385,"inchikey":"GRFNBEZIAWKNCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0455,"smiles":"OC1=CC=CN=C1","spectrum_id":"CCMSLIB00017427819","spectrum_index":17283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acarbose","exact_mass":645.247,"inchikey":"XUFXOAAUWZOOIT-SXARVLRPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":646.254,"smiles":"O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C","spectrum_id":"CCMSLIB00017427820","spectrum_index":17284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.063,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427821","spectrum_index":17285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.123,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.13,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427823","spectrum_index":17286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427824","spectrum_index":17287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.053,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.06,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427825","spectrum_index":17288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acarbose","exact_mass":645.249,"inchikey":"XUFXOAAUWZOOIT-SXARVLRPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":646.256,"smiles":"O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C","spectrum_id":"CCMSLIB00017427826","spectrum_index":17289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinine","exact_mass":324.186,"inchikey":"LOUPRKONTZGTKE-WZBLMQSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.194,"smiles":"[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C","spectrum_id":"CCMSLIB00017427827","spectrum_index":17290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.063,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427828","spectrum_index":17291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Hydrazinylbenzoic acid_16-hydroxyhexadecanoic acid","exact_mass":406.287,"inchikey":"MLOAPCUCUWCREB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.294,"smiles":"NNc1ccc(C(=O)OCCCCCCCCCCCCCCCC(=O)O)cc1","spectrum_id":"CCMSLIB00017427829","spectrum_index":17292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Hydrazinylbenzoic acid_glucose","exact_mass":314.106,"inchikey":"WAUVAMXNJIURMD-IRCOFANPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.113,"smiles":"NNc1ccc(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1","spectrum_id":"CCMSLIB00017427830","spectrum_index":17293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Hydrazinylbenzoic acid_3-hydroxycumarine","exact_mass":296.083,"inchikey":"WTAAYOVJFUYWTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.09,"smiles":"NNc1ccc(C(=O)Oc2cc3ccccc3oc2=O)cc1","spectrum_id":"CCMSLIB00017427831","spectrum_index":17294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Hydrazinylbenzoic acid_3,4-dihydroxybenzaldehyde","exact_mass":272.082,"inchikey":"URAPHNKHGVBPJR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.089,"smiles":"NNc1ccc(C(=O)Oc2ccc(C=O)cc2O)cc1","spectrum_id":"CCMSLIB00017427832","spectrum_index":17295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Hydrazinylbenzoic acid_2,3-dihydoroxypyridine","exact_mass":245.081,"inchikey":"IJRFZJCZJDPPLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.088,"smiles":"NNc1ccc(C(=O)Oc2cccnc2O)cc1","spectrum_id":"CCMSLIB00017427833","spectrum_index":17296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.122,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.129,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427834","spectrum_index":17297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427836","spectrum_index":17298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dihydroxybenzaldehyde","exact_mass":138.032,"inchikey":"IBGBGRVKPALMCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":139.039,"smiles":"O=CC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00017427837","spectrum_index":17299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quercetine","exact_mass":302.046,"inchikey":"REFJWTPEDVJJIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.053,"smiles":"OC1=C(C2=CC=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1=O","spectrum_id":"CCMSLIB00017427838","spectrum_index":17300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.053,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.06,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427839","spectrum_index":17301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxypyridine","exact_mass":95.0374,"inchikey":"GRFNBEZIAWKNCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0444,"smiles":"OC1=CC=CN=C1","spectrum_id":"CCMSLIB00017427841","spectrum_index":17302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acarbose","exact_mass":645.249,"inchikey":"XUFXOAAUWZOOIT-SXARVLRPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":646.256,"smiles":"O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C","spectrum_id":"CCMSLIB00017427842","spectrum_index":17303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinine","exact_mass":324.186,"inchikey":"LOUPRKONTZGTKE-WZBLMQSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.193,"smiles":"[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C","spectrum_id":"CCMSLIB00017427843","spectrum_index":17304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-Amino-4-chlorobenzoic acid_curcumine","exact_mass":521.129,"inchikey":"LODZZRXSMFLWAI-BQYBEJQRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.136,"smiles":"COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccc(Cl)c(N)c3)c(OC)c2)ccc1O","spectrum_id":"CCMSLIB00017427844","spectrum_index":17305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Acetylneuraminic-acid","exact_mass":309.103,"inchikey":"SQVRNKJHWKZAKO-YRMXFSIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.11,"smiles":"OC([C@]1(C[C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O1)NC(C)=O)O)O)=O","spectrum_id":"CCMSLIB00017427845","spectrum_index":17306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.063,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427847","spectrum_index":17307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.123,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.13,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427848","spectrum_index":17308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427850","spectrum_index":17309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.054,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.061,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427851","spectrum_index":17310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxypyridine","exact_mass":95.0378,"inchikey":"GRFNBEZIAWKNCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0448,"smiles":"OC1=CC=CN=C1","spectrum_id":"CCMSLIB00017427853","spectrum_index":17311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hyroxypyridine","exact_mass":95.0384,"inchikey":"UBQKCCHYAOITMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0453,"smiles":"OC1=NC=CC=C1","spectrum_id":"CCMSLIB00017427854","spectrum_index":17312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acarbose","exact_mass":645.247,"inchikey":"XUFXOAAUWZOOIT-SXARVLRPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":646.254,"smiles":"O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C","spectrum_id":"CCMSLIB00017427855","spectrum_index":17313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.063,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427858","spectrum_index":17314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methyl 4-imidazolecarboxylate","exact_mass":126.045,"inchikey":"DVLGIQNHKLWSRU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":127.052,"smiles":"O=C(C1=CNC=N1)OC","spectrum_id":"CCMSLIB00017427859","spectrum_index":17315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.123,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.13,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427860","spectrum_index":17316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427861","spectrum_index":17317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxycumarine","exact_mass":162.032,"inchikey":"MJKVTPMWOKAVMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.039,"smiles":"O=C1OC2=C(C=CC=C2)C=C1O","spectrum_id":"CCMSLIB00017427862","spectrum_index":17318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.054,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.061,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427863","spectrum_index":17319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinine","exact_mass":324.189,"inchikey":"LOUPRKONTZGTKE-WZBLMQSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.196,"smiles":"[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C","spectrum_id":"CCMSLIB00017427864","spectrum_index":17320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_quinine","exact_mass":496.222,"inchikey":"RYCFXYHJFSKMBL-OVWYZSLCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.229,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc(n2cnnn2)c1)c1ccnc2ccc(OC)cc12","spectrum_id":"CCMSLIB00017427865","spectrum_index":17321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.062,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427867","spectrum_index":17322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_syringic acid","exact_mass":370.098,"inchikey":"BLSJDLYIIBLYIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.105,"smiles":"COc1cc(C(=O)O)cc(OC)c1OC(=O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427868","spectrum_index":17323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_Acarbose","exact_mass":817.287,"inchikey":"AALKFUQELXWNKA-GQBZUKQUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":818.294,"smiles":"C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](OC(=O)c2cccc(n3cnnn3)c2)[C@H]1O","spectrum_id":"CCMSLIB00017427869","spectrum_index":17324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_Acarbose","exact_mass":817.287,"inchikey":"AYTITBYWVWAKHK-LQBZMRGHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":818.294,"smiles":"C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(COC(=O)c2cccc(n3cnnn3)c2)[C@@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00017427870","spectrum_index":17325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.122,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.129,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427871","spectrum_index":17326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_catchine","exact_mass":462.118,"inchikey":"BRWSFAUADIHBHA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.125,"smiles":"O=C(Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1O)c1cccc(n2cnnn2)c1","spectrum_id":"CCMSLIB00017427873","spectrum_index":17327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427874","spectrum_index":17328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dihydroxybenzaldehyde","exact_mass":138.031,"inchikey":"IBGBGRVKPALMCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":139.038,"smiles":"O=CC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00017427875","spectrum_index":17329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.052,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.059,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427877","spectrum_index":17330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxypyridine","exact_mass":95.0374,"inchikey":"GRFNBEZIAWKNCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0444,"smiles":"OC1=CC=CN=C1","spectrum_id":"CCMSLIB00017427879","spectrum_index":17331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinine","exact_mass":324.188,"inchikey":"LOUPRKONTZGTKE-WZBLMQSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.195,"smiles":"[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C","spectrum_id":"CCMSLIB00017427880","spectrum_index":17332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.063,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427882","spectrum_index":17333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.123,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.13,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427883","spectrum_index":17334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427885","spectrum_index":17335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxycumarine","exact_mass":162.032,"inchikey":"MJKVTPMWOKAVMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.039,"smiles":"O=C1OC2=C(C=CC=C2)C=C1O","spectrum_id":"CCMSLIB00017427886","spectrum_index":17336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dihydroxybenzaldehyde","exact_mass":138.033,"inchikey":"IBGBGRVKPALMCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":139.04,"smiles":"O=CC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00017427887","spectrum_index":17337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.054,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.061,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427888","spectrum_index":17338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxypyridine","exact_mass":95.0374,"inchikey":"GRFNBEZIAWKNCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0444,"smiles":"OC1=CC=CN=C1","spectrum_id":"CCMSLIB00017427890","spectrum_index":17339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Trans-L-4-Hydroxyproline","exact_mass":131.06,"inchikey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.067,"smiles":"O[C@@H]1C[C@@H](C(O)=O)NC1","spectrum_id":"CCMSLIB00017427891","spectrum_index":17340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"quinine","exact_mass":324.189,"inchikey":"LOUPRKONTZGTKE-WZBLMQSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.196,"smiles":"[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C","spectrum_id":"CCMSLIB00017427892","spectrum_index":17341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_quinine","exact_mass":519.251,"inchikey":"SZNYBDHMTSWGIC-QWENJRSESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.258,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1Nc1ccccc1)c1ccnc2ccc(OC)cc12","spectrum_id":"CCMSLIB00017427893","spectrum_index":17342},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.064,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":111.621,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427894","spectrum_index":17343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-Hydroxy-4-methoxyacetophenone","exact_mass":166.064,"inchikey":"UILPJVPSNHJFIK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.071,"smiles":"CC(C1=CC=C(OC)C=C1O)=O","spectrum_id":"CCMSLIB00017427895","spectrum_index":17344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"trans-ferulic-acid","exact_mass":194.06,"inchikey":"KSEBMYQBYZTDHS-HWKANZROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.067,"smiles":"COC1=CC(/C=C/C(O)=O)=CC=C1O","spectrum_id":"CCMSLIB00017427896","spectrum_index":17345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_Acarbose","exact_mass":840.315,"inchikey":"IGICOHXCPGUGBY-YXUBJQNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":841.322,"smiles":"C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(COC(=O)c2ccccc2Nc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00017427898","spectrum_index":17346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_Acarbose","exact_mass":840.314,"inchikey":"MHHIOBCRFDSUFR-YXUBJQNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":841.321,"smiles":"C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3COC(=O)c3ccccc3Nc3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00017427899","spectrum_index":17347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"curcumine","exact_mass":368.122,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.129,"smiles":"O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2","spectrum_id":"CCMSLIB00017427900","spectrum_index":17348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_Luctulose","exact_mass":537.183,"inchikey":"WNNRFKMWEZJNOF-JAULDISCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.19,"smiles":"O=C(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427902","spectrum_index":17349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_Luctulose","exact_mass":537.181,"inchikey":"FBJGCQJJPQZXGV-JAULDISCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.188,"smiles":"O=C(OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427903","spectrum_index":17350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_Luctulose","exact_mass":537.183,"inchikey":"DDCRRLOMKSFHCL-POYWDIDRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.19,"smiles":"O=C(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)O[C@@H]1CO)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427904","spectrum_index":17351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_catchine","exact_mass":485.148,"inchikey":"GTMAPNFGOKRLQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.155,"smiles":"O=C(Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1O)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427905","spectrum_index":17352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_quercetine","exact_mass":497.111,"inchikey":"RLBXFNJLUBCNPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.118,"smiles":"O=C(Oc1ccc(c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427906","spectrum_index":17353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_8-hydroxyquinoline","exact_mass":340.126,"inchikey":"OPKKUIGVGJEDOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.133,"smiles":"O=C(Oc1cccc2cccnc12)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427907","spectrum_index":17354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_3-hydroxypyridine","exact_mass":290.109,"inchikey":"XPPYUBRBGFWLBP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.116,"smiles":"O=C(Oc1cccnc1)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427908","spectrum_index":17355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-Phenylanthranilic acid_2,4-dihydroxypyridine","exact_mass":306.105,"inchikey":"JNOLSBNHBJWLSN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.112,"smiles":"O=C(Oc1ccnc(O)c1)c1ccccc1Nc1ccccc1","spectrum_id":"CCMSLIB00017427909","spectrum_index":17356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hydrocortison acetate","exact_mass":404.224,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.231,"smiles":"O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C","spectrum_id":"CCMSLIB00017427910","spectrum_index":17357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dihydroxybenzaldehyde","exact_mass":138.031,"inchikey":"IBGBGRVKPALMCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":139.038,"smiles":"O=CC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00017427911","spectrum_index":17358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"8-hydroxyquinoline","exact_mass":145.053,"inchikey":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.06,"smiles":"OC1=C2N=CC=CC2=CC=C1","spectrum_id":"CCMSLIB00017427912","spectrum_index":17359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxypyridine","exact_mass":95.0375,"inchikey":"GRFNBEZIAWKNCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0445,"smiles":"OC1=CC=CN=C1","spectrum_id":"CCMSLIB00017427914","spectrum_index":17360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_9-decen-1-ol","exact_mass":502.402,"inchikey":"ICGFTZYUYHEWGY-VDYQKSGCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.409,"smiles":"C=CCCCCCCCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427915","spectrum_index":17361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_5-hexen-1-ol","exact_mass":446.342,"inchikey":"JRMFWMHUTFTBRE-IDYVCJDFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.349,"smiles":"C=CCCCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427916","spectrum_index":17362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_N,N-dimethylaminoethanol","exact_mass":435.338,"inchikey":"CRIDOTHDKUTQMU-JIXOZQQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.345,"smiles":"CC(OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C","spectrum_id":"CCMSLIB00017427917","spectrum_index":17363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_5-ethyl-2-pyridineethanol","exact_mass":497.351,"inchikey":"RUGFVNATPAPANG-PLQCUHSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.358,"smiles":"CCc1ccc(CCOC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)CC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc1","spectrum_id":"CCMSLIB00017427918","spectrum_index":17364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_piperidin-4-ol","exact_mass":447.336,"inchikey":"LGJFBZNBYFXJFJ-XHINCSLQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.343,"smiles":"C[C@H](C(=O)OC1CCNCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427920","spectrum_index":17365},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_2-butyne-1,4-diol","exact_mass":432.291,"inchikey":"KMBWPESZWYBZNU-ABHIKJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.273,"smiles":"C[C@H](C(=O)OCC#CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427921","spectrum_index":17366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_ethanolamine","exact_mass":407.307,"inchikey":"MVQWVHQPSQQQMG-DYUMUGLVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.314,"smiles":"C[C@H](C(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427924","spectrum_index":17367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_4-bromophenol","exact_mass":518.204,"inchikey":"MCCFRWNACMZGLY-IUORJIDRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.211,"smiles":"C[C@H](C(=O)Oc1ccc(Br)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427927","spectrum_index":17368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_4-fluorophenol","exact_mass":458.285,"inchikey":"MNUKJZQDIQEMES-IUORJIDRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.292,"smiles":"C[C@H](C(=O)Oc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427928","spectrum_index":17369},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_7-hydroxycoumarine","exact_mass":508.284,"inchikey":"MRYNTAKOOPHFBZ-MMKJQUQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.265,"smiles":"C[C@H](C(=O)Oc1ccc2ccc(=O)oc2c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427933","spectrum_index":17370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_7-hydroxycoumarine","exact_mass":508.283,"inchikey":"MRYNTAKOOPHFBZ-MMKJQUQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.29,"smiles":"C[C@H](C(=O)Oc1ccc2ccc(=O)oc2c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427935","spectrum_index":17371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_3-(1-piperazino)phenol","exact_mass":524.361,"inchikey":"DORXSGNLYSHRET-GINZNNBPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.368,"smiles":"C[C@H](C(=O)Oc1cccc(N2CCNCC2)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427936","spectrum_index":17372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_Phenol","exact_mass":440.295,"inchikey":"DRMBEWVFWBEMRS-JKKAZNMGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.302,"smiles":"C[C@H](C(=O)Oc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427937","spectrum_index":17373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_2-fluorophenol","exact_mass":458.285,"inchikey":"HPGPRFIXVXHVGL-FWPGNIKOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.292,"smiles":"C[C@H](C(=O)Oc1ccccc1F)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427940","spectrum_index":17374},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_2-iodophenol","exact_mass":566.19,"inchikey":"GSRFWDOZRCXRQK-FWPGNIKOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":530.171,"smiles":"C[C@H](C(=O)Oc1ccccc1I)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427941","spectrum_index":17375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_2-iodophenol","exact_mass":566.188,"inchikey":"GSRFWDOZRCXRQK-FWPGNIKOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.195,"smiles":"C[C@H](C(=O)Oc1ccccc1I)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017427943","spectrum_index":17376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_5-ethyl-2-pyridineethanol","exact_mass":541.375,"inchikey":"LGNKNRRJBNGJEV-UHYMCIBMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.382,"smiles":"CCc1ccc(CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)nc1","spectrum_id":"CCMSLIB00017427947","spectrum_index":17377},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_4-methoxybenzyl-alcohol","exact_mass":528.344,"inchikey":"MLYKDXYYNUWSQK-XZYJIARYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.325,"smiles":"COc1ccc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017427948","spectrum_index":17378},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_piperidin-4-ol","exact_mass":491.362,"inchikey":"KJIGJXDCMFDTLT-QLDLRROJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.343,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[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","spectrum_id":"CCMSLIB00017427956","spectrum_index":17379},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_piperidin-4-ol","exact_mass":491.359,"inchikey":"KJIGJXDCMFDTLT-QLDLRROJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.916,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[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","spectrum_id":"CCMSLIB00017427957","spectrum_index":17380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_piperidin-4-ol","exact_mass":491.361,"inchikey":"KJIGJXDCMFDTLT-QLDLRROJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.368,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[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","spectrum_id":"CCMSLIB00017427959","spectrum_index":17381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_(S)-pyrrolodine-2-ylmethanol","exact_mass":491.36,"inchikey":"VYDUNGGCEQRCDZ-ZOTQAZFTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.367,"smiles":"C[C@H](CCC(=O)OCC1CCCN1)[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","spectrum_id":"CCMSLIB00017427962","spectrum_index":17382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_1,9-nonanediol","exact_mass":550.421,"inchikey":"GMZVZSYTAMFZFY-DMPVTAFASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.428,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCO)[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","spectrum_id":"CCMSLIB00017427964","spectrum_index":17383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_1,7-heptanediol","exact_mass":522.39,"inchikey":"GSEAYVFLSHNPBE-PEIUVHTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.397,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[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","spectrum_id":"CCMSLIB00017427965","spectrum_index":17384},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_1,5-pentanediol","exact_mass":494.359,"inchikey":"MYWBRYXMHNVAOH-WKRPXWFXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.34,"smiles":"C[C@H](CCC(=O)OCCCCCO)[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","spectrum_id":"CCMSLIB00017427966","spectrum_index":17385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_1,5-pentanediol","exact_mass":494.359,"inchikey":"MYWBRYXMHNVAOH-WKRPXWFXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.366,"smiles":"C[C@H](CCC(=O)OCCCCCO)[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","spectrum_id":"CCMSLIB00017427968","spectrum_index":17386},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_ethanolamine","exact_mass":451.334,"inchikey":"PPRHJCUDIDLPBZ-WZJRQFJBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.891,"smiles":"C[C@H](CCC(=O)OCCN)[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","spectrum_id":"CCMSLIB00017427970","spectrum_index":17387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_ethanolamine","exact_mass":451.331,"inchikey":"PPRHJCUDIDLPBZ-WZJRQFJBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.338,"smiles":"C[C@H](CCC(=O)OCCN)[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","spectrum_id":"CCMSLIB00017427972","spectrum_index":17388},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_2-[2-(2-chloroethoxy)-ethoxy]ethanol","exact_mass":558.331,"inchikey":"YISJFECRJASADS-PDZAWSPISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.312,"smiles":"C[C@H](CCC(=O)OCCOCCOCCCl)[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","spectrum_id":"CCMSLIB00017427973","spectrum_index":17389},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_2-[2-(2-chloroethoxy)-ethoxy]ethanol","exact_mass":558.331,"inchikey":"YISJFECRJASADS-PDZAWSPISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.888,"smiles":"C[C@H](CCC(=O)OCCOCCOCCCl)[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","spectrum_id":"CCMSLIB00017427974","spectrum_index":17390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_furfuryl-alcohol","exact_mass":488.312,"inchikey":"DDMMTGCDHZSHMU-QLDLRROJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.319,"smiles":"C[C@H](CCC(=O)OCc1ccco1)[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","spectrum_id":"CCMSLIB00017427977","spectrum_index":17391},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_3-(1-piperazino)phenol","exact_mass":568.386,"inchikey":"CKRLBCAVOSVRSB-VECMFXHNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.367,"smiles":"C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[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","spectrum_id":"CCMSLIB00017427983","spectrum_index":17392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_3-(1-piperazino)phenol","exact_mass":568.386,"inchikey":"CKRLBCAVOSVRSB-VECMFXHNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.393,"smiles":"C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[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","spectrum_id":"CCMSLIB00017427985","spectrum_index":17393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_4-methylbenzyl-alcohol","exact_mass":512.349,"inchikey":"FWBXABVLINNUNT-NEVQNFHOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.356,"smiles":"Cc1ccc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017427986","spectrum_index":17394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_3-butyn-2-ol","exact_mass":458.304,"inchikey":"ZHFZGAOJIJPWPT-DJHPAXBCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.311,"smiles":"C#CC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017427988","spectrum_index":17395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_5-hexyn-1-ol","exact_mass":486.333,"inchikey":"UCKIXONOOAQKBJ-QAQSWXEASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.34,"smiles":"C#CCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017427990","spectrum_index":17396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_methallyl-alcohol","exact_mass":460.319,"inchikey":"QDGJFJVPEDKOSH-FLHSUBHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.326,"smiles":"C=C(C)COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017427993","spectrum_index":17397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_9-decen-1-ol","exact_mass":544.411,"inchikey":"QKNYBZDLNHQVDT-ASHZTPJXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.418,"smiles":"C=CCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017427995","spectrum_index":17398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_5-hexen-1-ol","exact_mass":488.35,"inchikey":"BQZXZSLJICKRKO-QAQSWXEASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.357,"smiles":"C=CCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017427997","spectrum_index":17399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_3-methyl-1-butanol","exact_mass":476.35,"inchikey":"OWTSKMLTPBESME-NQYFBEISSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.357,"smiles":"CC(C)CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017427999","spectrum_index":17400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_N,N-dimethylaminoethanol","exact_mass":477.341,"inchikey":"GFUDWCDNHGLQEU-DJHPAXBCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.348,"smiles":"CC(OC(=O)CC[C@@H](C)[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(=O)[C@]12C)N(C)C","spectrum_id":"CCMSLIB00017428000","spectrum_index":17401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1-phenyl-1-butanol","exact_mass":538.364,"inchikey":"FXEKYVWUTNMOCJ-VPCKXRRVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.371,"smiles":"CCCC(OC(=O)CC[C@@H](C)[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(=O)[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017428001","spectrum_index":17402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1-decanol","exact_mass":546.427,"inchikey":"OHVGXGBOEFNGKC-ASHZTPJXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.434,"smiles":"CCCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428004","spectrum_index":17403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_octanol","exact_mass":518.396,"inchikey":"GJPHGGNPSLSTNU-MIODWPRXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.403,"smiles":"CCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428007","spectrum_index":17404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_heptanol","exact_mass":504.38,"inchikey":"RRNRWPOKSCZMKQ-SSNKHAJTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.387,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428009","spectrum_index":17405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1-propanol","exact_mass":448.32,"inchikey":"CJIMETNLCYMIMT-IMLYGNJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.327,"smiles":"CCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428011","spectrum_index":17406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_5-ethyl-2-pyridineethanol","exact_mass":539.36,"inchikey":"VUDGQIOKKWFLQZ-XQIWFUTGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.367,"smiles":"CCc1ccc(CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)nc1","spectrum_id":"CCMSLIB00017428012","spectrum_index":17407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_3-methoxy-1-propanol","exact_mass":478.329,"inchikey":"RCQPORGZDIZBAN-FLHSUBHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"COCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428014","spectrum_index":17408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2-methoxyethanol","exact_mass":464.314,"inchikey":"IPFARLBWJZKKHT-IMLYGNJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.321,"smiles":"COCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428016","spectrum_index":17409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_4-methoxybenzyl-alcohol","exact_mass":526.328,"inchikey":"SNZHSICNURKTBB-VRLWVJTFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.335,"smiles":"COc1ccc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017428018","spectrum_index":17410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_pinacol","exact_mass":506.359,"inchikey":"FBTNINQAUNMULI-BXNYNJFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.366,"smiles":"C[C@H](CCC(=O)OC(C)(C)C(C)(C)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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428022","spectrum_index":17411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,4-cyclohexanediol","exact_mass":504.343,"inchikey":"UXGFQADEYVQYRR-HJTADIBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.35,"smiles":"C[C@H](CCC(=O)OC1CCC(O)CC1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428026","spectrum_index":17412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_piperidin-4-ol","exact_mass":489.345,"inchikey":"FMVPIYRPSYJDLS-RJCUWVOZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.352,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428029","spectrum_index":17413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2-butyne-1,4-diol","exact_mass":474.298,"inchikey":"CAHYNKXKNFDVGO-FLHSUBHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.305,"smiles":"C[C@H](CCC(=O)OCC#CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428031","spectrum_index":17414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_3-chloro-1,2-propanediol","exact_mass":498.274,"inchikey":"NYCZZWTYJXTWHT-VIMFUQAHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.281,"smiles":"C[C@H](CCC(=O)OCC(O)CCl)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428034","spectrum_index":17415},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,10-decandiol","exact_mass":562.422,"inchikey":"VHHQOWXIIDXQHH-ASHZTPJXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.403,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428037","spectrum_index":17416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,10-decandiol","exact_mass":562.422,"inchikey":"VHHQOWXIIDXQHH-ASHZTPJXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.429,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428039","spectrum_index":17417},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,9-nonanediol","exact_mass":548.406,"inchikey":"BMUIUENWDMFURG-NTYSHOIQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.388,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428042","spectrum_index":17418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,9-nonanediol","exact_mass":548.406,"inchikey":"BMUIUENWDMFURG-NTYSHOIQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.414,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428044","spectrum_index":17419},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_8-chloro-1-octanol","exact_mass":552.357,"inchikey":"HJXIAARKBWCJIR-MIODWPRXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.338,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCl)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428047","spectrum_index":17420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_8-chloro-1-octanol","exact_mass":552.357,"inchikey":"HJXIAARKBWCJIR-MIODWPRXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.364,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCl)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428048","spectrum_index":17421},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,7-heptanediol","exact_mass":520.375,"inchikey":"KFLDTEAECBWGBK-SSNKHAJTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.356,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428051","spectrum_index":17422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,7-heptanediol","exact_mass":520.375,"inchikey":"KFLDTEAECBWGBK-SSNKHAJTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.382,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428053","spectrum_index":17423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,5-pentanediol","exact_mass":492.344,"inchikey":"OVEYJLHOJVQUJN-NQYFBEISSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.351,"smiles":"C[C@H](CCC(=O)OCCCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428056","spectrum_index":17424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_ethanolamine","exact_mass":449.315,"inchikey":"WPLJJBYOLIIXTQ-XROMFQGDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.322,"smiles":"C[C@H](CCC(=O)OCCN)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428059","spectrum_index":17425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2-[2-(2-chloroethoxy)-ethoxy]ethanol","exact_mass":556.316,"inchikey":"WCEYAUJYOCFIFX-QAQSWXEASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.323,"smiles":"C[C@H](CCC(=O)OCCOCCOCCCl)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428060","spectrum_index":17426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_furfuryl-alcohol","exact_mass":486.297,"inchikey":"XUAUHGCUMMBGEY-RJCUWVOZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.304,"smiles":"C[C@H](CCC(=O)OCc1ccco1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428062","spectrum_index":17427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2-thiophenemethanol","exact_mass":502.274,"inchikey":"XZSWMIKWMIYKME-RJCUWVOZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.281,"smiles":"C[C@H](CCC(=O)OCc1cccs1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428065","spectrum_index":17428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2,6-diphenylphenol","exact_mass":634.366,"inchikey":"RMNKTGRWJHPMEE-KAYQMHAVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":635.373,"smiles":"C[C@H](CCC(=O)Oc1c(c2ccccc2)cccc1c1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428067","spectrum_index":17429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_7-hydroxycoumarine","exact_mass":550.292,"inchikey":"QKHYIKFIAVGKGO-DRAPYNHPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.299,"smiles":"C[C@H](CCC(=O)Oc1ccc2ccc(=O)oc2c1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428069","spectrum_index":17430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_3-(1-piperazino)phenol","exact_mass":566.37,"inchikey":"KCLRLXBBASGOLL-LFNKCKCGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.377,"smiles":"C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428070","spectrum_index":17431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_4-methylbenzyl-alcohol","exact_mass":510.334,"inchikey":"ADUZYKDBHDERQD-GMBCNVMPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.341,"smiles":"Cc1ccc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017428071","spectrum_index":17432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto","exact_mass":406.275,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.282,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017428074","spectrum_index":17433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_5-ethyl-2-pyridineethanol","exact_mass":509.35,"inchikey":"YMWONRCTDQMUAE-VUMRMHETSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.357,"smiles":"CCc1ccc(CCOC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)nc1","spectrum_id":"CCMSLIB00017428079","spectrum_index":17434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_3-methoxy-1-propanol","exact_mass":448.321,"inchikey":"JUFDQHJZGMZSJQ-QZPSPBLISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.328,"smiles":"COCCCOC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428082","spectrum_index":17435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_piperidin-4-ol","exact_mass":459.336,"inchikey":"ZKFUBTLAVNVQQX-VTSVJRIVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.343,"smiles":"C[C@H](CC(=O)OC1CCNCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428086","spectrum_index":17436},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_2-butyne-1,4-diol","exact_mass":444.292,"inchikey":"YDRUJJQUWXDVDH-QZPSPBLISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.273,"smiles":"C[C@H](CC(=O)OCC#CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428087","spectrum_index":17437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_neopentyl-alcohol","exact_mass":446.341,"inchikey":"KDYKKONIQKHCTP-PFCQQQNPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.348,"smiles":"C[C@H](CC(=O)OCC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428090","spectrum_index":17438},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_3-chloro-1,2-propanediol","exact_mass":468.265,"inchikey":"AKIYEOMASNESIP-UDWRGTGBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.246,"smiles":"C[C@H](CC(=O)OCC(O)CCl)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428091","spectrum_index":17439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_(S)-pyrrolodine-2-ylmethanol","exact_mass":459.336,"inchikey":"OMTUCJFGTPOZQL-MREKRANZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.343,"smiles":"C[C@H](CC(=O)OCC1CCCN1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428095","spectrum_index":17440},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_1,10-decandiol","exact_mass":532.412,"inchikey":"XDXUPLIHEMSGIE-CPJUPCKMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.393,"smiles":"C[C@H](CC(=O)OCCCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428096","spectrum_index":17441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_1,10-decandiol","exact_mass":532.412,"inchikey":"XDXUPLIHEMSGIE-CPJUPCKMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.419,"smiles":"C[C@H](CC(=O)OCCCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428098","spectrum_index":17442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_1,9-nonanediol","exact_mass":518.397,"inchikey":"ONTLRNCNDQQWOW-OYVYBPNZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.404,"smiles":"C[C@H](CC(=O)OCCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428101","spectrum_index":17443},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_1,7-heptanediol","exact_mass":490.367,"inchikey":"JGOPRDPGEWJLLY-IFCQCXSGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.348,"smiles":"C[C@H](CC(=O)OCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428103","spectrum_index":17444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_1,7-heptanediol","exact_mass":490.367,"inchikey":"JGOPRDPGEWJLLY-IFCQCXSGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.374,"smiles":"C[C@H](CC(=O)OCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428105","spectrum_index":17445},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_1,5-pentanediol","exact_mass":462.338,"inchikey":"JEMCXOMEFKFLPX-YJLOEZHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.319,"smiles":"C[C@H](CC(=O)OCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428106","spectrum_index":17446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_1,5-pentanediol","exact_mass":462.336,"inchikey":"JEMCXOMEFKFLPX-YJLOEZHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.343,"smiles":"C[C@H](CC(=O)OCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428108","spectrum_index":17447},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_ethanolamine","exact_mass":419.308,"inchikey":"RGYAORVCFMHZGB-MNNSDXOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.289,"smiles":"C[C@H](CC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428110","spectrum_index":17448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_ethanolamine","exact_mass":419.307,"inchikey":"RGYAORVCFMHZGB-MNNSDXOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.314,"smiles":"C[C@H](CC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428112","spectrum_index":17449},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_2-[2-(2-chloroethoxy)-ethoxy]ethanol","exact_mass":526.306,"inchikey":"LSHAARJZMMJNOY-LPHKFJFWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.287,"smiles":"C[C@H](CC(=O)OCCOCCOCCCl)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428114","spectrum_index":17450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_3-(1-piperazino)phenol","exact_mass":536.36,"inchikey":"ZNQQWCFEVUSIOA-PGYWGJQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.367,"smiles":"C[C@H](CC(=O)Oc1cccc(N2CCNCC2)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428121","spectrum_index":17451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH","exact_mass":376.266,"inchikey":"WXBGNKUVIZUVJX-WYRYAYPNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.273,"smiles":"O=C1CC[C@@]2([C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@H](O)CC2C1)[H])[H])[C@@H](CC(O)=O)C)C)[H])C","spectrum_id":"CCMSLIB00017428124","spectrum_index":17452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1-tetradecanol","exact_mass":586.495,"inchikey":"UPPZOXFSSBHPGL-LXSVAFNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.502,"smiles":"CCCCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428132","spectrum_index":17453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1-decanol","exact_mass":530.432,"inchikey":"MZOFDXQKSPSMEU-ZZQBIEKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.439,"smiles":"CCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428135","spectrum_index":17454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_octanol","exact_mass":502.401,"inchikey":"YVYGFSCZIGGXGP-FNFWNFQDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.408,"smiles":"CCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428138","spectrum_index":17455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1-propanol","exact_mass":432.324,"inchikey":"BXSBSUWCBWTDQJ-GBBYYEJQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.331,"smiles":"CCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428141","spectrum_index":17456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_5-ethyl-2-pyridineethanol","exact_mass":523.365,"inchikey":"YGMHGFORHSVSRD-FOIDYVSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.372,"smiles":"CCc1ccc(CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)nc1","spectrum_id":"CCMSLIB00017428143","spectrum_index":17457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_3-methoxy-1-propanol","exact_mass":462.334,"inchikey":"RRRWWAVFWUEVDU-ONGZWLDXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.341,"smiles":"COCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428144","spectrum_index":17458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_pinacol","exact_mass":490.376,"inchikey":"NMPUSPSLFMHFSO-JGZJZWKZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.383,"smiles":"C[C@H](CCC(=O)OC(C)(C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428149","spectrum_index":17459},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_piperidin-4-ol","exact_mass":473.352,"inchikey":"VWAUGJAPQAYLPP-ZDNUAYTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.333,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428150","spectrum_index":17460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_piperidin-4-ol","exact_mass":473.35,"inchikey":"VWAUGJAPQAYLPP-ZDNUAYTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.357,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428152","spectrum_index":17461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_2-butyne-1,4-diol","exact_mass":458.304,"inchikey":"ADNUXHORSBUDSX-ONGZWLDXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.311,"smiles":"C[C@H](CCC(=O)OCC#CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428154","spectrum_index":17462},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_3-chloro-1,2-propanediol","exact_mass":482.28,"inchikey":"UMDZNMLFZZQNKV-JHDDQYANSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.261,"smiles":"C[C@H](CCC(=O)OCC(O)CCl)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428156","spectrum_index":17463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_3-chloro-1,2-propanediol","exact_mass":482.28,"inchikey":"UMDZNMLFZZQNKV-JHDDQYANSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.287,"smiles":"C[C@H](CCC(=O)OCC(O)CCl)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428158","spectrum_index":17464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_(S)-pyrrolodine-2-ylmethanol","exact_mass":473.35,"inchikey":"BEOZMMJSFFRRQA-GWHBULBWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.357,"smiles":"C[C@H](CCC(=O)OCC1CCCN1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428161","spectrum_index":17465},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1,10-decandiol","exact_mass":546.428,"inchikey":"DTOUOOOEQDQNHQ-ZZQBIEKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.409,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428162","spectrum_index":17466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1,10-decandiol","exact_mass":546.428,"inchikey":"DTOUOOOEQDQNHQ-ZZQBIEKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.435,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428164","spectrum_index":17467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1,9-nonanediol","exact_mass":532.412,"inchikey":"SLPFPRJRAVQCMB-PBWDOFSTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.419,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428167","spectrum_index":17468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_8-chloro-1-octanol","exact_mass":536.362,"inchikey":"BMLCUASELHBFDR-FNFWNFQDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.369,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCl)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428170","spectrum_index":17469},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1,7-heptanediol","exact_mass":504.38,"inchikey":"GWXOHUSQMIASHO-PQKPWGMFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.362,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428172","spectrum_index":17470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1,7-heptanediol","exact_mass":504.38,"inchikey":"GWXOHUSQMIASHO-PQKPWGMFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.387,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428173","spectrum_index":17471},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1,5-pentanediol","exact_mass":476.35,"inchikey":"AFRXFSQFZIOUGC-XXFPTVCXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.332,"smiles":"C[C@H](CCC(=O)OCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428174","spectrum_index":17472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_1,5-pentanediol","exact_mass":476.35,"inchikey":"AFRXFSQFZIOUGC-XXFPTVCXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.357,"smiles":"C[C@H](CCC(=O)OCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428176","spectrum_index":17473},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_ethanolamine","exact_mass":433.322,"inchikey":"QAJNZNCFBWSBMI-XHZPZIBWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.303,"smiles":"C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428179","spectrum_index":17474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_ethanolamine","exact_mass":433.321,"inchikey":"QAJNZNCFBWSBMI-XHZPZIBWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.328,"smiles":"C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428181","spectrum_index":17475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_furfuryl-alcohol","exact_mass":470.304,"inchikey":"QDHUOTXIPZHMQG-ZDNUAYTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.311,"smiles":"C[C@H](CCC(=O)OCc1ccco1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428185","spectrum_index":17476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_2,6-diphenylphenol","exact_mass":618.371,"inchikey":"UUVZFEKQXCDLFH-OWAMLYPFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":619.378,"smiles":"C[C@H](CCC(=O)Oc1c(c2ccccc2)cccc1c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428190","spectrum_index":17477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_3-(1-piperazino)phenol","exact_mass":550.375,"inchikey":"CXMDGDLJSBEVNF-XIPTUODXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.382,"smiles":"C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428194","spectrum_index":17478},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a","exact_mass":390.282,"inchikey":"WMUMZOAFCDOTRW-OVEHVULHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.263,"smiles":"O=C1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1","spectrum_id":"CCMSLIB00017428195","spectrum_index":17479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_5-ethyl-2-pyridineethanol","exact_mass":525.381,"inchikey":"JNNYMNUNGQUPDT-ODVGVXBUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.388,"smiles":"CCc1ccc(CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc1","spectrum_id":"CCMSLIB00017428198","spectrum_index":17480},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_4-methoxyphenol","exact_mass":498.335,"inchikey":"SIXDNJKOMHANQJ-OLZVJSNJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.316,"smiles":"COc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017428199","spectrum_index":17481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_pinacol","exact_mass":492.391,"inchikey":"JNEHACZIWOYCAW-HXSXJBEESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.398,"smiles":"C[C@H](CCC(=O)OC(C)(C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428200","spectrum_index":17482},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_3-chloro-1,2-propanediol","exact_mass":484.296,"inchikey":"SQWMXZHAUQPZLU-GHCJRAJJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.277,"smiles":"C[C@H](CCC(=O)OC(CO)CCl)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428201","spectrum_index":17483},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_piperidin-4-ol","exact_mass":475.367,"inchikey":"WQDYDGGQAFAGGI-ZEFVCTCTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.348,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428202","spectrum_index":17484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_piperidin-4-ol","exact_mass":475.366,"inchikey":"WQDYDGGQAFAGGI-ZEFVCTCTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.373,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428204","spectrum_index":17485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_(S)-pyrrolodine-2-ylmethanol","exact_mass":475.366,"inchikey":"JTSRQQYPZVCXNO-GZRYCNINSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.373,"smiles":"C[C@H](CCC(=O)OCC1CCCN1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428210","spectrum_index":17486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_1,7-heptanediol","exact_mass":506.396,"inchikey":"KEGMXBFYNIHYTQ-MQFOGKEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.403,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428213","spectrum_index":17487},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_1,5-pentanediol","exact_mass":478.366,"inchikey":"HNGJROQVPBIDAZ-OPTPDHSESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.347,"smiles":"C[C@H](CCC(=O)OCCCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428215","spectrum_index":17488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_1,5-pentanediol","exact_mass":478.365,"inchikey":"HNGJROQVPBIDAZ-OPTPDHSESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.372,"smiles":"C[C@H](CCC(=O)OCCCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428217","spectrum_index":17489},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_ethanolamine","exact_mass":435.339,"inchikey":"SVUCHDWERCNRRQ-CZNXQHJVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.32,"smiles":"C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428220","spectrum_index":17490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_ethanolamine","exact_mass":435.337,"inchikey":"SVUCHDWERCNRRQ-CZNXQHJVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.344,"smiles":"C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428222","spectrum_index":17491},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol","exact_mass":542.336,"inchikey":"UUZXEFDLTJXONI-PPTQPSTBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.317,"smiles":"C[C@H](CCC(=O)OCCOCCOCCCl)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428223","spectrum_index":17492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol","exact_mass":542.336,"inchikey":"UUZXEFDLTJXONI-PPTQPSTBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.343,"smiles":"C[C@H](CCC(=O)OCCOCCOCCCl)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428225","spectrum_index":17493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_2,6-diphenylphenol","exact_mass":620.387,"inchikey":"UYTLYIFPWDJOGV-DCJBELBISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":621.394,"smiles":"C[C@H](CCC(=O)Oc1c(c2ccccc2)cccc1c1ccccc1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428228","spectrum_index":17494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_3-(1-piperazino)phenol","exact_mass":552.392,"inchikey":"FCXGDEINUICAKI-IUTNEDQKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.399,"smiles":"C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428231","spectrum_index":17495},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_3-butyn-2-ol","exact_mass":460.322,"inchikey":"ZFPJNPXCBSMEII-AMXVHZSLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.303,"smiles":"C#CC(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428232","spectrum_index":17496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_3-butyn-2-ol","exact_mass":460.322,"inchikey":"ZFPJNPXCBSMEII-AMXVHZSLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.329,"smiles":"C#CC(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428234","spectrum_index":17497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-dihydroxyacetophenone","exact_mass":152.047,"inchikey":"YPTJKHVBDCRKNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(=O)c1c(O)cccc1O","spectrum_id":"CCMSLIB00017428237","spectrum_index":17498},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_L-menthol","exact_mass":546.429,"inchikey":"YTAUPIYHDISZGZ-VHGGKCLESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.41,"smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428238","spectrum_index":17499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_L-menthol","exact_mass":546.429,"inchikey":"YTAUPIYHDISZGZ-VHGGKCLESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.436,"smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428240","spectrum_index":17500},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-pinanediol","exact_mass":170.13,"inchikey":"MOILFCKRQFQVFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":134.111,"smiles":"CC1(C)C2CC(O)C(C)(O)C1C2","spectrum_id":"CCMSLIB00017428241","spectrum_index":17501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-pinanediol","exact_mass":170.13,"inchikey":"MOILFCKRQFQVFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":171.137,"smiles":"CC1(C)C2CC(O)C(C)(O)C1C2","spectrum_id":"CCMSLIB00017428242","spectrum_index":17502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1-tetradecanol","exact_mass":604.516,"inchikey":"LCUSGQCZERGBFD-CJYIZSANSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.523,"smiles":"CCCCCCCCCCCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428243","spectrum_index":17503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-ethyl-2-pyridineethanol","exact_mass":151.099,"inchikey":"OUJMXIPHUCDRAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":152.106,"smiles":"CCc1ccc(CCO)nc1","spectrum_id":"CCMSLIB00017428245","spectrum_index":17504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_5-ethyl-2-pyridineethanol","exact_mass":541.376,"inchikey":"LGNKNRRJBNGJEV-YUCADSQASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.383,"smiles":"CCc1ccc(CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)nc1","spectrum_id":"CCMSLIB00017428246","spectrum_index":17505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-iodovanillin","exact_mass":277.947,"inchikey":"FBBCSYADXYILEH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.954,"smiles":"COc1cc(C=O)cc(I)c1O","spectrum_id":"CCMSLIB00017428249","spectrum_index":17506},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_4-methoxybenzyl-alcohol","exact_mass":528.344,"inchikey":"MLYKDXYYNUWSQK-QUMUXHOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.901,"smiles":"COc1ccc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017428250","spectrum_index":17507},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_3-chloro-1,2-propanediol","exact_mass":500.291,"inchikey":"RFPFVEAAQZMWMD-YJKCCSEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.272,"smiles":"C[C@H](CCC(=O)OC(CO)CCl)[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","spectrum_id":"CCMSLIB00017428254","spectrum_index":17508},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_3-chloro-1,2-propanediol","exact_mass":500.291,"inchikey":"RFPFVEAAQZMWMD-YJKCCSEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.848,"smiles":"C[C@H](CCC(=O)OC(CO)CCl)[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","spectrum_id":"CCMSLIB00017428255","spectrum_index":17509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_3-chloro-1,2-propanediol","exact_mass":500.291,"inchikey":"RFPFVEAAQZMWMD-YJKCCSEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.298,"smiles":"C[C@H](CCC(=O)OC(CO)CCl)[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","spectrum_id":"CCMSLIB00017428257","spectrum_index":17510},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_piperidin-4-ol","exact_mass":491.363,"inchikey":"KJIGJXDCMFDTLT-JGQORRTESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.344,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[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","spectrum_id":"CCMSLIB00017428261","spectrum_index":17511},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_piperidin-4-ol","exact_mass":491.363,"inchikey":"KJIGJXDCMFDTLT-JGQORRTESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.92,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[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","spectrum_id":"CCMSLIB00017428262","spectrum_index":17512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_piperidin-4-ol","exact_mass":491.362,"inchikey":"KJIGJXDCMFDTLT-JGQORRTESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.369,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[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","spectrum_id":"CCMSLIB00017428264","spectrum_index":17513},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2-butyne-1,4-diol","exact_mass":476.317,"inchikey":"JBVJIOQNYDDOEA-LMKWXLLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.874,"smiles":"C[C@H](CCC(=O)OCC#CCO)[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","spectrum_id":"CCMSLIB00017428265","spectrum_index":17514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2-butyne-1,4-diol","exact_mass":476.315,"inchikey":"JBVJIOQNYDDOEA-LMKWXLLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.322,"smiles":"C[C@H](CCC(=O)OCC#CCO)[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","spectrum_id":"CCMSLIB00017428267","spectrum_index":17515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_(S)-pyrrolodine-2-ylmethanol","exact_mass":491.362,"inchikey":"VYDUNGGCEQRCDZ-ZGDOGJNNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.369,"smiles":"C[C@H](CCC(=O)OCC1CCCN1)[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","spectrum_id":"CCMSLIB00017428269","spectrum_index":17516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,10-decandiol","exact_mass":564.438,"inchikey":"WHKPDDXQIXEWDL-XEFMRVFKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.445,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCCO)[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","spectrum_id":"CCMSLIB00017428270","spectrum_index":17517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,9-nonanediol","exact_mass":550.422,"inchikey":"GMZVZSYTAMFZFY-FDAFDRACSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.43,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCO)[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","spectrum_id":"CCMSLIB00017428271","spectrum_index":17518},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,7-heptanediol","exact_mass":522.393,"inchikey":"GSEAYVFLSHNPBE-NIOIKIBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.374,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[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","spectrum_id":"CCMSLIB00017428274","spectrum_index":17519},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,7-heptanediol","exact_mass":522.393,"inchikey":"GSEAYVFLSHNPBE-NIOIKIBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.95,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[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","spectrum_id":"CCMSLIB00017428275","spectrum_index":17520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,7-heptanediol","exact_mass":522.393,"inchikey":"GSEAYVFLSHNPBE-NIOIKIBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.4,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[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","spectrum_id":"CCMSLIB00017428277","spectrum_index":17521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,5-pentanediol","exact_mass":494.362,"inchikey":"MYWBRYXMHNVAOH-UTDDISDISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.369,"smiles":"C[C@H](CCC(=O)OCCCCCO)[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","spectrum_id":"CCMSLIB00017428280","spectrum_index":17522},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_ethanolamine","exact_mass":451.334,"inchikey":"PPRHJCUDIDLPBZ-SZNCYGQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.315,"smiles":"C[C@H](CCC(=O)OCCN)[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","spectrum_id":"CCMSLIB00017428281","spectrum_index":17523},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_ethanolamine","exact_mass":451.334,"inchikey":"PPRHJCUDIDLPBZ-SZNCYGQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.891,"smiles":"C[C@H](CCC(=O)OCCN)[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","spectrum_id":"CCMSLIB00017428282","spectrum_index":17524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_ethanolamine","exact_mass":451.332,"inchikey":"PPRHJCUDIDLPBZ-SZNCYGQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.339,"smiles":"C[C@H](CCC(=O)OCCN)[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","spectrum_id":"CCMSLIB00017428284","spectrum_index":17525},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_furfuryl-alcohol","exact_mass":488.315,"inchikey":"DDMMTGCDHZSHMU-JGQORRTESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.296,"smiles":"C[C@H](CCC(=O)OCc1ccco1)[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","spectrum_id":"CCMSLIB00017428286","spectrum_index":17526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_furfuryl-alcohol","exact_mass":488.315,"inchikey":"DDMMTGCDHZSHMU-JGQORRTESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.322,"smiles":"C[C@H](CCC(=O)OCc1ccco1)[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","spectrum_id":"CCMSLIB00017428288","spectrum_index":17527},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2-thiophenemethanol","exact_mass":504.294,"inchikey":"NKMNGNIARARCLV-JGQORRTESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.85,"smiles":"C[C@H](CCC(=O)OCc1cccs1)[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","spectrum_id":"CCMSLIB00017428291","spectrum_index":17528},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2,6-diphenylphenol","exact_mass":636.381,"inchikey":"URXSMOIIYBGFLA-HYNBTVDRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":600.362,"smiles":"C[C@H](CCC(=O)Oc1c(c2ccccc2)cccc1c1ccccc1)[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","spectrum_id":"CCMSLIB00017428293","spectrum_index":17529},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2,6-diphenylphenol","exact_mass":636.381,"inchikey":"URXSMOIIYBGFLA-HYNBTVDRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.938,"smiles":"C[C@H](CCC(=O)Oc1c(c2ccccc2)cccc1c1ccccc1)[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","spectrum_id":"CCMSLIB00017428294","spectrum_index":17530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2,6-diphenylphenol","exact_mass":636.381,"inchikey":"URXSMOIIYBGFLA-HYNBTVDRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":637.388,"smiles":"C[C@H](CCC(=O)Oc1c(c2ccccc2)cccc1c1ccccc1)[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","spectrum_id":"CCMSLIB00017428296","spectrum_index":17531},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_3-(1-piperazino)phenol","exact_mass":568.386,"inchikey":"CKRLBCAVOSVRSB-VDYVNPHASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.368,"smiles":"C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[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","spectrum_id":"CCMSLIB00017428298","spectrum_index":17532},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_3-(1-piperazino)phenol","exact_mass":568.388,"inchikey":"CKRLBCAVOSVRSB-VDYVNPHASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.945,"smiles":"C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[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","spectrum_id":"CCMSLIB00017428299","spectrum_index":17533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_3-(1-piperazino)phenol","exact_mass":568.386,"inchikey":"CKRLBCAVOSVRSB-VDYVNPHASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.393,"smiles":"C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[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","spectrum_id":"CCMSLIB00017428301","spectrum_index":17534},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_Phenol","exact_mass":484.32,"inchikey":"FFHSCNPXKRUGKY-WDVORCJPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.301,"smiles":"C[C@H](CCC(=O)Oc1ccccc1)[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","spectrum_id":"CCMSLIB00017428302","spectrum_index":17535},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_Phenol","exact_mass":484.32,"inchikey":"FFHSCNPXKRUGKY-WDVORCJPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.877,"smiles":"C[C@H](CCC(=O)Oc1ccccc1)[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","spectrum_id":"CCMSLIB00017428303","spectrum_index":17536},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_4-methylbenzyl-alcohol","exact_mass":512.352,"inchikey":"FWBXABVLINNUNT-VNMDDLSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.333,"smiles":"Cc1ccc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017428305","spectrum_index":17537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_4-methylbenzyl-alcohol","exact_mass":512.351,"inchikey":"FWBXABVLINNUNT-VNMDDLSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.358,"smiles":"Cc1ccc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017428307","spectrum_index":17538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylpyrimidin-5-ol","exact_mass":110.048,"inchikey":"OHFVPBGSKPYIED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":111.055,"smiles":"Cc1ncc(O)cn1","spectrum_id":"CCMSLIB00017428309","spectrum_index":17539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7-hydroxycoumarine","exact_mass":162.031,"inchikey":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.038,"smiles":"Oc1ccc2C=CC(=O)Oc2c1","spectrum_id":"CCMSLIB00017428311","spectrum_index":17540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(1-piperazino)phenol","exact_mass":178.11,"inchikey":"AYGYICRITMSJOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":179.117,"smiles":"Oc1cccc(c1)N2CCNCC2","spectrum_id":"CCMSLIB00017428312","spectrum_index":17541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4-dihydroxypyridine","exact_mass":111.032,"inchikey":"ZEZJPIDPVXJEME-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":112.039,"smiles":"Oc1ccnc(O)c1","spectrum_id":"CCMSLIB00017428314","spectrum_index":17542},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2,3-butandiol","exact_mass":480.348,"inchikey":"FCMKTNMQGVJRDR-SLJHXSHYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.905,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428315","spectrum_index":17543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,2-butandiol","exact_mass":480.346,"inchikey":"OOTGKPBMTAJQAI-GOJQBOIASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.353,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428318","spectrum_index":17544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-decen-1-ol","exact_mass":546.427,"inchikey":"RDCNUKGBQJKLCO-ISMULCGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.434,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428320","spectrum_index":17545},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-decanol","exact_mass":548.443,"inchikey":"MCCMDEMOMSPNOZ-YGAJDOAISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.45,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428322","spectrum_index":17546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1-dodecanol","exact_mass":576.474,"inchikey":"SEMYELPJXLNKDD-QTOSBXDUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.481,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428324","spectrum_index":17547},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-ethylphenol","exact_mass":512.35,"inchikey":"BXUFFBFBPXMIFQ-GKKLROEVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.332,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428326","spectrum_index":17548},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-ethylphenol","exact_mass":512.35,"inchikey":"BXUFFBFBPXMIFQ-GKKLROEVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.907,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428327","spectrum_index":17549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-ethylphenol","exact_mass":512.35,"inchikey":"BXUFFBFBPXMIFQ-GKKLROEVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.357,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428329","spectrum_index":17550},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":524.371,"inchikey":"OFTQWVVDHQBAPP-PPWCZQRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.352,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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","spectrum_id":"CCMSLIB00017428332","spectrum_index":17551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":524.371,"inchikey":"OFTQWVVDHQBAPP-PPWCZQRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.378,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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","spectrum_id":"CCMSLIB00017428334","spectrum_index":17552},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-butene-1,4-diol","exact_mass":478.33,"inchikey":"SMUDFKUCOJKQAL-SREHDYERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.311,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017428335","spectrum_index":17553},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-butene-1,4-diol","exact_mass":478.33,"inchikey":"SMUDFKUCOJKQAL-SREHDYERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.887,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017428336","spectrum_index":17554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-butene-1,4-diol","exact_mass":478.33,"inchikey":"SMUDFKUCOJKQAL-SREHDYERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.337,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017428338","spectrum_index":17555},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-PPWCZQRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.352,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017428340","spectrum_index":17556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-PPWCZQRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.378,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017428342","spectrum_index":17557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,3-propandrol","exact_mass":466.331,"inchikey":"PNRQHDNKKUNJAY-OCCHXLOTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.338,"smiles":"C[C@H](CCC(=O)OCCCO)[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","spectrum_id":"CCMSLIB00017428343","spectrum_index":17558},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid","exact_mass":408.292,"inchikey":"BHQCQFFYRZLCQQ-OELDTZBJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.273,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017428345","spectrum_index":17559},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid","exact_mass":408.292,"inchikey":"BHQCQFFYRZLCQQ-OELDTZBJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.849,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017428346","spectrum_index":17560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid","exact_mass":408.291,"inchikey":"BHQCQFFYRZLCQQ-OELDTZBJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.298,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017428347","spectrum_index":17561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_1,2-butandiol","exact_mass":464.351,"inchikey":"IYQJLKGUOFFOEX-MHNPGTKFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.358,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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":"CCMSLIB00017428349","spectrum_index":17562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.377,"inchikey":"MPFPPDUCAIWNJM-SQSTUFPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.384,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017428353","spectrum_index":17563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic-acid_1,3-propandrol","exact_mass":450.337,"inchikey":"JILWCJRSMZMNLK-KYNCMJSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.344,"smiles":"C[C@H](CCC(=O)OCCCO)[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":"CCMSLIB00017428354","spectrum_index":17564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid_1-pentanol","exact_mass":446.376,"inchikey":"ZRQSSRAQHITOCB-FDQXRLNISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.383,"smiles":"CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428357","spectrum_index":17565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid_2-butene-1,4-diol","exact_mass":446.338,"inchikey":"RNXNKBVWIKGQBM-WQKHHYSQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.345,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428361","spectrum_index":17566},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid","exact_mass":376.303,"inchikey":"SMEROWZSTRWXGI-HVATVPOCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.284,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1","spectrum_id":"CCMSLIB00017428362","spectrum_index":17567},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lithocholic-acid","exact_mass":376.303,"inchikey":"SMEROWZSTRWXGI-HVATVPOCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.86,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1","spectrum_id":"CCMSLIB00017428363","spectrum_index":17568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_2-methyl-3-buten-2-ol","exact_mass":460.357,"inchikey":"AWEQRVZTUSSMGR-XFNNZCIISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.364,"smiles":"C=CC(C)(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428366","spectrum_index":17569},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.376,"inchikey":"UQGPIVBECQHJNW-LSFYDPCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.358,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428367","spectrum_index":17570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.376,"inchikey":"UQGPIVBECQHJNW-LSFYDPCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.383,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428369","spectrum_index":17571},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyodeoxycholic-acid","exact_mass":392.297,"inchikey":"DGABKXLVXPYZII-CDONHWFASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.278,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C[C@H](O)C2C1","spectrum_id":"CCMSLIB00017428370","spectrum_index":17572},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_2,3-butandiol","exact_mass":464.353,"inchikey":"OGUHDRSQUVXNRQ-AEFURQIVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.335,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428373","spectrum_index":17573},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_2,3-butandiol","exact_mass":464.353,"inchikey":"OGUHDRSQUVXNRQ-AEFURQIVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.91,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428374","spectrum_index":17574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_2,3-butandiol","exact_mass":464.353,"inchikey":"OGUHDRSQUVXNRQ-AEFURQIVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.361,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428376","spectrum_index":17575},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_2-ethylphenol","exact_mass":496.355,"inchikey":"FTILDQKJSKFQSY-AHXXUNFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.336,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428381","spectrum_index":17576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_2-ethylphenol","exact_mass":496.355,"inchikey":"FTILDQKJSKFQSY-AHXXUNFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.362,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428383","spectrum_index":17577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_2-butene-1,4-diol","exact_mass":462.336,"inchikey":"BYDUSYQNTZPZDN-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.343,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428386","spectrum_index":17578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.378,"inchikey":"FQMJJQVCKZGUIG-GUERFBEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.385,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428388","spectrum_index":17579},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_1,3-propandrol","exact_mass":450.337,"inchikey":"OSVYQXUNCDBBBR-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.318,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428389","spectrum_index":17580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deoxycholic-acid_1,3-propandrol","exact_mass":450.336,"inchikey":"OSVYQXUNCDBBBR-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.343,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428391","spectrum_index":17581},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ursodeoxycholic-acid_2-butene-1,4-diol","exact_mass":462.336,"inchikey":"IIKVJNFSZSVVLY-YZNVFRHUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.317,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428395","spectrum_index":17582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ursodeoxycholic-acid_1,3-propandrol","exact_mass":450.336,"inchikey":"JILWCJRSMZMNLK-IDGGUHJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.343,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428398","spectrum_index":17583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid_2-methyl-3-buten-2-ol","exact_mass":460.355,"inchikey":"XTKMIIFMAONODW-NQWLWXEESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.362,"smiles":"C=CC(C)(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428402","spectrum_index":17584},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid_1-dodecanol","exact_mass":560.478,"inchikey":"MDNBSFCWWDFNLW-JHGYZCDMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.459,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428405","spectrum_index":17585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid_1-dodecanol","exact_mass":560.478,"inchikey":"MDNBSFCWWDFNLW-JHGYZCDMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.485,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428407","spectrum_index":17586},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid_2-ethylphenol","exact_mass":496.355,"inchikey":"IAAQERVIXDUJCF-MUJZYKEXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.336,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428409","spectrum_index":17587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid_2-ethylphenol","exact_mass":496.355,"inchikey":"IAAQERVIXDUJCF-MUJZYKEXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.362,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428411","spectrum_index":17588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid","exact_mass":392.298,"inchikey":"ZHCAAZIHTDCFJX-QLEQUTGBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.305,"smiles":"C[C@@H]([C@H]1CC[C@]2([C@@]3([C@@H](C[C@@]4(CCCC[C@@]4([C@]3(C[C@H](O)[C@]12C)[H])C)[H])O)[H])[H])CCC(O)=O","spectrum_id":"CCMSLIB00017428414","spectrum_index":17589},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid_2-butene-1,4-diol","exact_mass":462.336,"inchikey":"HBMMXLQDWXOZMF-FATYZKDMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.317,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428415","spectrum_index":17590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid_2-butene-1,4-diol","exact_mass":462.336,"inchikey":"HBMMXLQDWXOZMF-FATYZKDMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.343,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428417","spectrum_index":17591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.376,"inchikey":"PIVPDZKCHIDLTB-GXQUDPEFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.383,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428420","spectrum_index":17592},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a, 12a-dihydroxy-5b-cholan-24-oic-acid_1,3-propandrol","exact_mass":450.339,"inchikey":"FDWKFMVHJMWTFT-OXECASEPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.32,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428421","spectrum_index":17593},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"delta-22-ursodeoxycholic-acid_1,2-butandiol","exact_mass":462.337,"inchikey":"DAYLOXCBKPJOJS-VILMLUCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.318,"smiles":"CCC(CO)OC(=O)C=C[C@@H](C)[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":"CCMSLIB00017428425","spectrum_index":17594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"delta-22-ursodeoxycholic-acid_1,2-butandiol","exact_mass":462.337,"inchikey":"DAYLOXCBKPJOJS-VILMLUCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.344,"smiles":"CCC(CO)OC(=O)C=C[C@@H](C)[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":"CCMSLIB00017428427","spectrum_index":17595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"delta-22-ursodeoxycholic-acid_2-ethylphenol","exact_mass":494.34,"inchikey":"LTZJQYYFCLHKGA-GPUQCDIPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.347,"smiles":"CCc1ccccc1OC(=O)C=C[C@@H](C)[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":"CCMSLIB00017428428","spectrum_index":17596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"delta-22-ursodeoxycholic-acid_1,3-propandrol","exact_mass":448.321,"inchikey":"JGPIHQFACCYGRW-DLEKCZQPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.328,"smiles":"C[C@H](C=CC(=O)OCCCO)[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":"CCMSLIB00017428430","spectrum_index":17597},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1,2-butandiol","exact_mass":478.33,"inchikey":"MVHZBLWPUZKZRS-DCYXVRGUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.311,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428432","spectrum_index":17598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1,2-butandiol","exact_mass":478.33,"inchikey":"MVHZBLWPUZKZRS-DCYXVRGUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.337,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428434","spectrum_index":17599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1,2-butandiol","exact_mass":478.33,"inchikey":"ZVWCGEBGHOZNJY-KGFPTGMJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.337,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428436","spectrum_index":17600},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1-dodecanol","exact_mass":574.458,"inchikey":"YPFPGRPVLWFWCJ-LBHGDFEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.44,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428439","spectrum_index":17601},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1-dodecanol","exact_mass":574.458,"inchikey":"YPFPGRPVLWFWCJ-LBHGDFEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.015,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428440","spectrum_index":17602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1-dodecanol","exact_mass":574.458,"inchikey":"YPFPGRPVLWFWCJ-LBHGDFEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.465,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428442","spectrum_index":17603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":522.355,"inchikey":"XPGYOKRWWVTLGF-OZLYSVTHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.362,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428448","spectrum_index":17604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_2-butene-1,4-diol","exact_mass":476.315,"inchikey":"DVHIWXVCXHMDOA-LBGKZJOJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.322,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428451","spectrum_index":17605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":522.354,"inchikey":"CBCQHZDLIAYNDB-OZLYSVTHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.361,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428454","spectrum_index":17606},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1,3-propandrol","exact_mass":464.316,"inchikey":"QOHUKCOAYRAESW-BMBOTINNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.298,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428455","spectrum_index":17607},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1,3-propandrol","exact_mass":464.316,"inchikey":"QOHUKCOAYRAESW-BMBOTINNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.873,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428456","spectrum_index":17608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid_1,3-propandrol","exact_mass":464.316,"inchikey":"QOHUKCOAYRAESW-BMBOTINNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.323,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428458","spectrum_index":17609},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12a-dihydroxy-7oxo-cholanic-acid","exact_mass":406.277,"inchikey":"RHCPKKNRWFXMAT-RRWYKFPJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.258,"smiles":"O[C@@H](C[C@@](C1)2[H])CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C1=O","spectrum_id":"CCMSLIB00017428461","spectrum_index":17610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_3-methyl-2-butanol","exact_mass":474.335,"inchikey":"NJOFJRPLJWSZSB-IGWKQUAZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.342,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428464","spectrum_index":17611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_1,2-butandiol","exact_mass":476.315,"inchikey":"FTTRDPGQSUGORX-WHQQLXHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.322,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428466","spectrum_index":17612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_2-methyl-3-pentanol","exact_mass":488.35,"inchikey":"SMUJZMHHPIBCBU-OPLSQVBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.357,"smiles":"CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017428469","spectrum_index":17613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_2-hexanol","exact_mass":488.35,"inchikey":"SHRWOJKTPDFIQD-AELFMAJJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.357,"smiles":"CCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428470","spectrum_index":17614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_5-nonanol","exact_mass":530.399,"inchikey":"DMDUIAZTJCZFLK-FTZXKFLDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.406,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428471","spectrum_index":17615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_2-heptanol","exact_mass":502.365,"inchikey":"NIJXVRBXSCTRJV-FEJYRWMOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.372,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428473","spectrum_index":17616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_2-decen-1-ol","exact_mass":542.395,"inchikey":"GKTBYSDRDZQYGA-SOWLMVBNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.402,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428476","spectrum_index":17617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_2-decanol","exact_mass":544.411,"inchikey":"KHZBKDACOHTMAM-FOCCDREASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.417,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428478","spectrum_index":17618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_1-dodecanol","exact_mass":572.443,"inchikey":"WVDDNLOTLIPTBC-UWARPJCQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.45,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428479","spectrum_index":17619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_heptanol","exact_mass":502.375,"inchikey":"HZIZVMPULFHHCC-JGGYGSBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.382,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428481","spectrum_index":17620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_2-ethylphenol","exact_mass":508.318,"inchikey":"HSUGBAVKNKKDMT-IEICDDJRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.325,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428484","spectrum_index":17621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":520.339,"inchikey":"XPILWWVKSCUUKR-FUMQUQRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.346,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428487","spectrum_index":17622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_2-butene-1,4-diol","exact_mass":474.299,"inchikey":"OCBUCWCECAWLJA-HATUNHQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.306,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428491","spectrum_index":17623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":520.338,"inchikey":"WEPVLHFYWJFDJA-FUMQUQRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.345,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428494","spectrum_index":17624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid_1,3-propandrol","exact_mass":462.299,"inchikey":"SEJSHBRBNDBXLW-WLQBUHNJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.306,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428497","spectrum_index":17625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-7,12-diketo-cholanic-acid","exact_mass":404.261,"inchikey":"MAFJMPFLJJCSTB-FQBQTYDJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.268,"smiles":"O[C@@H](C[C@@](CC([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)=O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017428500","spectrum_index":17626},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-beta-12a-dihydroxy-cholanic-acid_2,4-decadien-1-ol","exact_mass":528.415,"inchikey":"BUIKOOKPWXVMOG-WXBJUMODSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.972,"smiles":"CCCCCC=CC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428502","spectrum_index":17627},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-beta-12a-dihydroxy-cholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.377,"inchikey":"UDHUKGSPBPVRGL-YVMUXNTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.358,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428503","spectrum_index":17628},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-beta-12a-dihydroxy-cholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.377,"inchikey":"UDHUKGSPBPVRGL-YVMUXNTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.934,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428504","spectrum_index":17629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-beta-12a-dihydroxy-cholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.377,"inchikey":"UDHUKGSPBPVRGL-YVMUXNTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.384,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428506","spectrum_index":17630},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-beta-12a-dihydroxy-cholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.377,"inchikey":"MTCQCYKBECZRBE-YVMUXNTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.358,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428507","spectrum_index":17631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-beta-12a-dihydroxy-cholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.377,"inchikey":"MTCQCYKBECZRBE-YVMUXNTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.384,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428509","spectrum_index":17632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid_1,2-butandiol","exact_mass":462.337,"inchikey":"MNLONJABLKSDQY-HWAUTSSDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.344,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428512","spectrum_index":17633},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid_lauryl-alcohol","exact_mass":558.464,"inchikey":"BZDGRVBOBBZZMQ-PTHRGMJBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.445,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428515","spectrum_index":17634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid_lauryl-alcohol","exact_mass":558.464,"inchikey":"BZDGRVBOBBZZMQ-PTHRGMJBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.471,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428517","spectrum_index":17635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid_2-ethylphenol","exact_mass":494.341,"inchikey":"ZVNRQRABZALHDG-XNTSZFOWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.348,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428520","spectrum_index":17636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":506.361,"inchikey":"ZFVOXRYAIQCYPX-DJBNLUQYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.368,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428524","spectrum_index":17637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid_2-butene-1,4-diol","exact_mass":460.321,"inchikey":"ZTSJXPQARCEHJS-HDMGBMMLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.328,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428527","spectrum_index":17638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":506.362,"inchikey":"CQWJABAOWNKQDD-DJBNLUQYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.369,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428529","spectrum_index":17639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid_1,3-propandrol","exact_mass":448.322,"inchikey":"IEQXUIUQBMTISO-RAMUQXAMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.329,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428531","spectrum_index":17640},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid","exact_mass":390.282,"inchikey":"DXOCDBGWDZAYRQ-AURDAFMXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.263,"smiles":"O[C@@H](C[C@@](C1)2[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C1=O","spectrum_id":"CCMSLIB00017428533","spectrum_index":17641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7k-chenodeoxy-cholic-acid","exact_mass":390.281,"inchikey":"DXOCDBGWDZAYRQ-AURDAFMXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.288,"smiles":"O[C@@H](C[C@@](C1)2[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C1=O","spectrum_id":"CCMSLIB00017428534","spectrum_index":17642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic acid_2-methyl-3-pentanol","exact_mass":448.345,"inchikey":"QGXZFFINTQKIRC-VPGSLBMLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.352,"smiles":"CCC(OC(=O)[C@@H](C)[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)C(C)C","spectrum_id":"CCMSLIB00017428536","spectrum_index":17643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic acid_2-hexanol","exact_mass":448.348,"inchikey":"GGTSWBSDFJECFO-QMTBQZROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.355,"smiles":"CCCCC(C)OC(=O)[C@@H](C)[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":"CCMSLIB00017428538","spectrum_index":17644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic acid_2-heptanol","exact_mass":462.362,"inchikey":"RODJRVJPHRROMM-LIZLPTHLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.369,"smiles":"CCCCCC(C)OC(=O)[C@@H](C)[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":"CCMSLIB00017428539","spectrum_index":17645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic acid_2-nonanol","exact_mass":490.393,"inchikey":"ZTTGZLDAPYCJJC-WBBSCYMSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.4,"smiles":"CCCCCCCC(C)OC(=O)[C@@H](C)[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":"CCMSLIB00017428540","spectrum_index":17646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic acid_lauryl-alcohol","exact_mass":532.451,"inchikey":"LVQBLLULWRNWMD-DEQZYRDYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.458,"smiles":"CCCCCCCCCCCCOC(=O)[C@@H](C)[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":"CCMSLIB00017428541","spectrum_index":17647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic acid_1-octanol","exact_mass":476.378,"inchikey":"URNJYKZHGSIJSZ-UUXHSRFSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.385,"smiles":"CCCCCCCCOC(=O)[C@@H](C)[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":"CCMSLIB00017428544","spectrum_index":17648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic acid_heptanol","exact_mass":462.362,"inchikey":"GNKJLXYQPYYQMV-MCKSMXJOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.369,"smiles":"CCCCCCCOC(=O)[C@@H](C)[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":"CCMSLIB00017428545","spectrum_index":17649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_2-methyl-3-buten-2-ol","exact_mass":446.34,"inchikey":"VEPUEOYGGVKEED-RCUBZHQQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.347,"smiles":"C=CC(C)(C)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428546","spectrum_index":17650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_3-methyl-2-butaen-1-ol","exact_mass":446.342,"inchikey":"FUYUFGVPUUAOEE-YZNVFRHUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.349,"smiles":"CC(C)=CCOC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428549","spectrum_index":17651},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2-butandiol","exact_mass":450.336,"inchikey":"DWCYOJZMIDSMJV-AUAJRQDFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.317,"smiles":"CCC(CO)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428550","spectrum_index":17652},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2-butandiol","exact_mass":450.336,"inchikey":"DWCYOJZMIDSMJV-AUAJRQDFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.893,"smiles":"CCC(CO)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428551","spectrum_index":17653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2-butandiol","exact_mass":450.336,"inchikey":"DWCYOJZMIDSMJV-AUAJRQDFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.343,"smiles":"CCC(CO)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428553","spectrum_index":17654},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":494.36,"inchikey":"DXPCTUYMFKRNDP-LYHRXPQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.342,"smiles":"C[C@H](CC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428560","spectrum_index":17655},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":494.36,"inchikey":"DXPCTUYMFKRNDP-LYHRXPQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.917,"smiles":"C[C@H](CC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428561","spectrum_index":17656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":494.36,"inchikey":"DXPCTUYMFKRNDP-LYHRXPQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.367,"smiles":"C[C@H](CC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428563","spectrum_index":17657},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_2-butene-1,4-diol","exact_mass":448.323,"inchikey":"ICYJXPNOUROYFE-IDGGUHJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.304,"smiles":"C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428566","spectrum_index":17658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_2-butene-1,4-diol","exact_mass":448.32,"inchikey":"ICYJXPNOUROYFE-IDGGUHJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.327,"smiles":"C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428568","spectrum_index":17659},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":494.362,"inchikey":"MEPLRNRRXIMSDV-LYHRXPQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.343,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428571","spectrum_index":17660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_3-methyl-2-butanol","exact_mass":476.351,"inchikey":"NHHGGMFSLITSLS-LDONNGNLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.358,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428574","spectrum_index":17661},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2,3-butandiol","exact_mass":478.33,"inchikey":"RFDJTQJCRRRVOJ-FLGVGOONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.311,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428575","spectrum_index":17662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2,3-butandiol","exact_mass":478.329,"inchikey":"RFDJTQJCRRRVOJ-FLGVGOONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428577","spectrum_index":17663},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2-butandiol","exact_mass":478.33,"inchikey":"JZKHEPSLZHTIHZ-XPUUEOOXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.312,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428580","spectrum_index":17664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2-butandiol","exact_mass":478.329,"inchikey":"KACDBRCUSNMTPP-IARLFSMRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428582","spectrum_index":17665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-methyl-3-pentanol","exact_mass":490.366,"inchikey":"WDPUNGGWZAMMON-NFUYAAKCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.373,"smiles":"CCC(OC(=O)CC[C@@H](C)[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(=O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017428583","spectrum_index":17666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_5-nonanol","exact_mass":532.411,"inchikey":"MPNFMTNAHJWEND-FLRCPEAFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.418,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428584","spectrum_index":17667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-heptanol","exact_mass":504.381,"inchikey":"XUHIURXLCKAUEG-PKZHOPPWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.388,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428585","spectrum_index":17668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_octadiol","exact_mass":534.381,"inchikey":"SHORVBQGZSQRJN-FEWYIVOOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.388,"smiles":"CCCCCCCC(O)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428588","spectrum_index":17669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-decanol","exact_mass":546.426,"inchikey":"OKCSFBSGXTYRRZ-CBXWLCHGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.433,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428591","spectrum_index":17670},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_lauryl-alcohol","exact_mass":574.458,"inchikey":"OEDSXGLHQCMZBU-DNBSBGPYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.439,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428593","spectrum_index":17671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_lauryl-alcohol","exact_mass":574.458,"inchikey":"OEDSXGLHQCMZBU-DNBSBGPYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.465,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428594","spectrum_index":17672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1-octanol","exact_mass":518.396,"inchikey":"GJPHGGNPSLSTNU-VIDFLOSFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.403,"smiles":"CCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428597","spectrum_index":17673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-ethylphenol","exact_mass":510.333,"inchikey":"JRMJOGLPYQVIBD-BZNUTIQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.34,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428601","spectrum_index":17674},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-butene-1,4-diol","exact_mass":476.314,"inchikey":"XHOHEGOHPQWAAZ-QVRKFBGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.295,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428604","spectrum_index":17675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-butene-1,4-diol","exact_mass":476.314,"inchikey":"XHOHEGOHPQWAAZ-QVRKFBGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.321,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428606","spectrum_index":17676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2,6-trihydroxyl-hexane","exact_mass":522.353,"inchikey":"BMXFUYFFLWXSDM-QLWKDAKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.36,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428610","spectrum_index":17677},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,3-propandrol","exact_mass":464.317,"inchikey":"FADRUDGCUMOSAD-USDKYCQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.298,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428612","spectrum_index":17678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,3-propandrol","exact_mass":464.315,"inchikey":"FADRUDGCUMOSAD-USDKYCQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.322,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428614","spectrum_index":17679},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-DMMBONCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.257,"smiles":"O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017428616","spectrum_index":17680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-DMMBONCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.283,"smiles":"O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017428618","spectrum_index":17681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_3-methyl-2-butaen-1-ol","exact_mass":458.34,"inchikey":"MGJLSLZQIZDZAJ-JSJOAQFKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.347,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428619","spectrum_index":17682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_3-methyl-2-butanol","exact_mass":460.357,"inchikey":"YHZHFZZUILTOMM-WYKBUIGDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.364,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428622","spectrum_index":17683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2,3-butandiol","exact_mass":462.335,"inchikey":"QJPBKMVXQKWCPR-OBQGQZMXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.342,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428624","spectrum_index":17684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-methyl-3-pentanol","exact_mass":474.371,"inchikey":"QJNOVNOUKNGHAY-YOKNADBYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.378,"smiles":"CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017428626","spectrum_index":17685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_5-nonanol","exact_mass":516.417,"inchikey":"AMPLEYZEOQHHBM-RRRJSNIZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.424,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428628","spectrum_index":17686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-decanol","exact_mass":530.433,"inchikey":"PYBLVOXLSNEIHV-HRZVMBEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.44,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428632","spectrum_index":17687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1-dodecanol","exact_mass":558.464,"inchikey":"XERHHKSGSDTTBN-WNMOAMBNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":559.471,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428633","spectrum_index":17688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1-octanol","exact_mass":502.401,"inchikey":"NDIDMGDPXWEPEJ-PSHFJSLNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.408,"smiles":"CCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428635","spectrum_index":17689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_heptanol","exact_mass":488.387,"inchikey":"ZHAANJOXAVFKPZ-RORUDZPBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.394,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428636","spectrum_index":17690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-ethylphenol","exact_mass":494.34,"inchikey":"MELYGTPNAWOZRL-YUSNTVFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.347,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428639","spectrum_index":17691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1,2,6-trihydroxyl-hexane","exact_mass":506.36,"inchikey":"TYYSNFGUVBIYLU-QXTKDRTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.367,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428641","spectrum_index":17692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-butene-1,4-diol","exact_mass":460.321,"inchikey":"XXKRENVZUDZNJM-CUYCEIPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.328,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428643","spectrum_index":17693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1,2,6-trihydroxyl-hexane","exact_mass":506.36,"inchikey":"BDKPGEZOWRMFSG-QXTKDRTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.367,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428646","spectrum_index":17694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1,3-propandrol","exact_mass":448.32,"inchikey":"SNRIJCPQQNPFTI-RMXYKXGFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.327,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428650","spectrum_index":17695},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k","exact_mass":390.282,"inchikey":"CVNYHSDFZXHMMJ-VPUMZWJWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.263,"smiles":"O[C@@H](C[C@@](CC[C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017428653","spectrum_index":17696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k","exact_mass":390.282,"inchikey":"CVNYHSDFZXHMMJ-VPUMZWJWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.289,"smiles":"O[C@@H](C[C@@](CC[C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017428655","spectrum_index":17697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_2,3-butandiol","exact_mass":464.346,"inchikey":"ZVHDWIKEOHQDKT-NCVVJMHSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.353,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428656","spectrum_index":17698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_octadiol","exact_mass":520.405,"inchikey":"JNDKTUMXCAVDAL-NLGOEMIMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.412,"smiles":"CCCCCCCC(O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428658","spectrum_index":17699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_1-octanol","exact_mass":504.41,"inchikey":"ZQZJQBIGQBHEJS-PJTJGFBDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.417,"smiles":"CCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428660","spectrum_index":17700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_heptanol","exact_mass":490.394,"inchikey":"UEZPQZUXVQTMIM-WUWJSJQQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.401,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428661","spectrum_index":17701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_1,2,6-trihydroxyl-hexane","exact_mass":508.369,"inchikey":"AMQGZTKHVHPYOW-CEHMSAERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.376,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428662","spectrum_index":17702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_2-methyl-3-buten-2-ol","exact_mass":446.341,"inchikey":"SJFLVDBKJAEASV-YCHOJBIXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.348,"smiles":"C=CC(C)(C)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428663","spectrum_index":17703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_2,4-decadien-1-ol","exact_mass":514.395,"inchikey":"DUWXLOPOYKVBGY-MNJGHARQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.402,"smiles":"CCCCCC=CC=CCOC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428666","spectrum_index":17704},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_2-butene-1,4-diol","exact_mass":448.323,"inchikey":"JAHJDHJREKPRFO-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.304,"smiles":"C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428668","spectrum_index":17705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_2-butene-1,4-diol","exact_mass":448.322,"inchikey":"JAHJDHJREKPRFO-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.329,"smiles":"C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428670","spectrum_index":17706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":494.362,"inchikey":"JVCLLKCKGYLQER-JOSREUBLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.369,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428673","spectrum_index":17707},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_1,3-propandrol","exact_mass":436.322,"inchikey":"AHEPYPDRDDSHAK-VAYUFCLWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.303,"smiles":"C[C@H](CC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428676","spectrum_index":17708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_1,3-propandrol","exact_mass":436.322,"inchikey":"AHEPYPDRDDSHAK-VAYUFCLWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.329,"smiles":"C[C@H](CC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428678","spectrum_index":17709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7b-hydroxy-5b-cholan-24-oic acid_2-butene-1,4-diol","exact_mass":446.341,"inchikey":"SBWKFVIVAMEGIZ-PRPLZOOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.348,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428684","spectrum_index":17710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_2-methyl-3-buten-2-ol","exact_mass":432.326,"inchikey":"IOGFDMHYJSXVKH-SUDUZUSGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.333,"smiles":"C=CC(C)(C)OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428685","spectrum_index":17711},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_2-ethylphenol","exact_mass":468.327,"inchikey":"WOMGELOHXVTYLT-WSWIRRLRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.308,"smiles":"CCc1ccccc1OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428686","spectrum_index":17712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_2-ethylphenol","exact_mass":468.326,"inchikey":"WOMGELOHXVTYLT-WSWIRRLRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.333,"smiles":"CCc1ccccc1OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428688","spectrum_index":17713},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_2-butene-1,4-diol","exact_mass":434.307,"inchikey":"NNNLGUWUKQFVJF-ABHIKJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.288,"smiles":"C[C@H](C(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428691","spectrum_index":17714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_2-butene-1,4-diol","exact_mass":434.306,"inchikey":"NNNLGUWUKQFVJF-ABHIKJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.313,"smiles":"C[C@H](C(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428693","spectrum_index":17715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid_1,3-propandrol","exact_mass":422.306,"inchikey":"GIAKDFJHTRABLA-IOZKSCNWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.313,"smiles":"C[C@H](C(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428694","spectrum_index":17716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-ursodeoxycholic acid","exact_mass":364.266,"inchikey":"WQUYUZJNAIWNRJ-SHZZUHAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.273,"smiles":"O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@@H](C(O)=O)C)CC[C@@]4([H])[C@]3([H])[C@@H](O)CC2C1","spectrum_id":"CCMSLIB00017428695","spectrum_index":17717},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_3-methyl-2-butaen-1-ol","exact_mass":476.351,"inchikey":"RRKQZNOIKZVBIH-WKRPXWFXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.332,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428696","spectrum_index":17718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_2-ethylphenol","exact_mass":512.348,"inchikey":"BXUFFBFBPXMIFQ-BFFIQTEGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.355,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428700","spectrum_index":17719},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_1,2,6-trihydroxyl-hexane","exact_mass":524.37,"inchikey":"OFTQWVVDHQBAPP-WXGSARDKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.352,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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","spectrum_id":"CCMSLIB00017428703","spectrum_index":17720},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_2-butene-1,4-diol","exact_mass":478.33,"inchikey":"SMUDFKUCOJKQAL-SQJWBJMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.311,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017428706","spectrum_index":17721},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_2-butene-1,4-diol","exact_mass":478.33,"inchikey":"SMUDFKUCOJKQAL-SQJWBJMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.887,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017428707","spectrum_index":17722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_2-butene-1,4-diol","exact_mass":478.33,"inchikey":"SMUDFKUCOJKQAL-SQJWBJMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.337,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017428709","spectrum_index":17723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b, 5-beta_1,3-propandrol","exact_mass":466.33,"inchikey":"PNRQHDNKKUNJAY-WQGXUKEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.337,"smiles":"C[C@H](CCC(=O)OCCCO)[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","spectrum_id":"CCMSLIB00017428710","spectrum_index":17724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_3-methyl-2-butaen-1-ol","exact_mass":474.336,"inchikey":"LSLIERIFBLVUQZ-NQYFBEISSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.343,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428712","spectrum_index":17725},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_3-methyl-2-butanol","exact_mass":476.352,"inchikey":"NHHGGMFSLITSLS-YSGNHDPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.333,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428715","spectrum_index":17726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_3-methyl-2-butanol","exact_mass":476.352,"inchikey":"NHHGGMFSLITSLS-YSGNHDPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.359,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428716","spectrum_index":17727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2,3-butandiol","exact_mass":478.331,"inchikey":"RFDJTQJCRRRVOJ-HBBLGZQFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.338,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428718","spectrum_index":17728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,2-butandiol","exact_mass":478.331,"inchikey":"JZKHEPSLZHTIHZ-BIAYHUNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.338,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428720","spectrum_index":17729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2-hexanol","exact_mass":490.368,"inchikey":"LTYIDYDAOHLHPU-TXPJPOOLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.375,"smiles":"CCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428723","spectrum_index":17730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_5-nonanol","exact_mass":532.413,"inchikey":"MPNFMTNAHJWEND-QWZXEYBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.42,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428724","spectrum_index":17731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2-heptanol","exact_mass":504.382,"inchikey":"XUHIURXLCKAUEG-XJESKGDPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.389,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428725","spectrum_index":17732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2-decanol","exact_mass":546.428,"inchikey":"OKCSFBSGXTYRRZ-JPESIHSISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.435,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428730","spectrum_index":17733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_lauryl-alcohol","exact_mass":574.459,"inchikey":"OEDSXGLHQCMZBU-GGLWUNIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.466,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428731","spectrum_index":17734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2-ethylphenol","exact_mass":510.335,"inchikey":"JRMJOGLPYQVIBD-GOYWZWCBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.342,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428734","spectrum_index":17735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_2-butene-1,4-diol","exact_mass":476.315,"inchikey":"XHOHEGOHPQWAAZ-FLHSUBHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.322,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428737","spectrum_index":17736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,2,6-trihydroxyl-hexane","exact_mass":522.355,"inchikey":"BMXFUYFFLWXSDM-BPCOSPLKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.362,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428741","spectrum_index":17737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto_1,3-propandrol","exact_mass":464.316,"inchikey":"FADRUDGCUMOSAD-IMLYGNJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.323,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017428745","spectrum_index":17738},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.257,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017428747","spectrum_index":17739},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.833,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017428748","spectrum_index":17740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-alpha-7-beta-12-keto","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.283,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017428750","spectrum_index":17741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_3-methyl-2-butanol","exact_mass":446.342,"inchikey":"OTNRNROEXLHXOL-MREKRANZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.349,"smiles":"CC(C)C(C)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428751","spectrum_index":17742},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_2-ethylphenol","exact_mass":480.325,"inchikey":"TYJNCEQEXRYZRQ-QFIZFYRQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.306,"smiles":"CCc1ccccc1OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428755","spectrum_index":17743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nor-3k, 7a-COOH_2-butene-1,4-diol","exact_mass":446.307,"inchikey":"WZKUWBCGDFBMGL-QZPSPBLISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.314,"smiles":"C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428759","spectrum_index":17744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_2-nonanol","exact_mass":516.415,"inchikey":"WFKLZSBSXLOAAY-ACTSQIONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.422,"smiles":"CCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017428763","spectrum_index":17745},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_2-ethylphenol","exact_mass":496.355,"inchikey":"AIAWQSLLVFBGHA-GLZSSMKPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.336,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428764","spectrum_index":17746},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.377,"inchikey":"UQGPIVBECQHJNW-GGKCFLFSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.358,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428766","spectrum_index":17747},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.377,"inchikey":"UQGPIVBECQHJNW-GGKCFLFSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.934,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428767","spectrum_index":17748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_1,2,6-trihydroxyl-hexane","exact_mass":508.377,"inchikey":"UQGPIVBECQHJNW-GGKCFLFSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.384,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428769","spectrum_index":17749},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_2-butene-1,4-diol","exact_mass":462.338,"inchikey":"LNBYGZZGPFHFSV-VZDHXFLPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.319,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428771","spectrum_index":17750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_2-butene-1,4-diol","exact_mass":462.336,"inchikey":"LNBYGZZGPFHFSV-VZDHXFLPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.343,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428773","spectrum_index":17751},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b-dihydroxycholanic-acid_1,3-propandrol","exact_mass":450.335,"inchikey":"HRFOGYPOKSDIAQ-CRTZJXFWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.316,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428776","spectrum_index":17752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_3-methyl-2-butanol","exact_mass":478.367,"inchikey":"UYVJUYMDJMZGJD-ORLBDGPFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.374,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428779","spectrum_index":17753},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,2-butandiol","exact_mass":480.346,"inchikey":"PKOOQHJFABGGIK-SYXYATHASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.327,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428781","spectrum_index":17754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,2-butandiol","exact_mass":480.346,"inchikey":"PKOOQHJFABGGIK-SYXYATHASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.353,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428783","spectrum_index":17755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,2-butandiol","exact_mass":480.346,"inchikey":"OOTGKPBMTAJQAI-VTNMBQDNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.353,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428785","spectrum_index":17756},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2-ethylphenol","exact_mass":512.349,"inchikey":"BXUFFBFBPXMIFQ-NMCJPJPJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.33,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428788","spectrum_index":17757},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2-ethylphenol","exact_mass":512.349,"inchikey":"BXUFFBFBPXMIFQ-NMCJPJPJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.906,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428789","spectrum_index":17758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2-ethylphenol","exact_mass":512.349,"inchikey":"BXUFFBFBPXMIFQ-NMCJPJPJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.356,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428791","spectrum_index":17759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,2,6-trihydroxyl-hexane","exact_mass":524.372,"inchikey":"OFTQWVVDHQBAPP-GCZXFCJPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.379,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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","spectrum_id":"CCMSLIB00017428794","spectrum_index":17760},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2-butene-1,4-diol","exact_mass":478.332,"inchikey":"SMUDFKUCOJKQAL-LMKWXLLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.313,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017428795","spectrum_index":17761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_2-butene-1,4-diol","exact_mass":478.33,"inchikey":"SMUDFKUCOJKQAL-LMKWXLLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.337,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017428797","spectrum_index":17762},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,2,6-trihydroxyl-hexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-GCZXFCJPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.352,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017428799","spectrum_index":17763},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,2,6-trihydroxyl-hexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-GCZXFCJPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.928,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017428800","spectrum_index":17764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 7a, 12a_1,2,6-trihydroxyl-hexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-GCZXFCJPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.378,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017428802","spectrum_index":17765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_1,2-butandiol","exact_mass":460.319,"inchikey":"IXKGLOPIWWBUSD-BXMAJDIUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.326,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428810","spectrum_index":17766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_2-heptanol","exact_mass":486.37,"inchikey":"TUKFZDOTSZEPCJ-LQNKFPPDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.377,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428811","spectrum_index":17767},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_2-decanol","exact_mass":528.413,"inchikey":"HQAXAWYRFOQZJJ-PTXXNOLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.97,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428814","spectrum_index":17768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_2-ethylphenol","exact_mass":492.323,"inchikey":"LQNDAYMJWPEMAT-YMZDVACHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.33,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428817","spectrum_index":17769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_1,2,6-trihydroxyl-hexane","exact_mass":504.343,"inchikey":"GZRIIPJAJQRIBI-BFUDLJCFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.35,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428820","spectrum_index":17770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_2-butene-1,4-diol","exact_mass":458.305,"inchikey":"IWPVSUXBRVFHEP-KGTGYXECSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.312,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428822","spectrum_index":17771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_1,2,6-trihydroxyl-hexane","exact_mass":504.345,"inchikey":"BBFRZGAKOVSZFP-BFUDLJCFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.352,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428824","spectrum_index":17772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_1,3-propandrol","exact_mass":446.305,"inchikey":"CUKSDXCJVAGCJT-OVYAWPESSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.312,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428826","spectrum_index":17773},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k","exact_mass":388.268,"inchikey":"IOOKJGQHLHXYEF-FFFIEFPASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.249,"smiles":"O=C(C[C@@](C1)2[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C1=O","spectrum_id":"CCMSLIB00017428828","spectrum_index":17774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k","exact_mass":388.267,"inchikey":"IOOKJGQHLHXYEF-FFFIEFPASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.274,"smiles":"O=C(C[C@@](C1)2[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C1=O","spectrum_id":"CCMSLIB00017428830","spectrum_index":17775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k, 12k_1-octanol","exact_mass":514.36,"inchikey":"FTVWFTPEAOUADF-KGDMNEMGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.367,"smiles":"CCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428834","spectrum_index":17776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k, 12k_1-pentanol","exact_mass":472.313,"inchikey":"ZEADPMGJIAGOIV-LVLAPQAUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.32,"smiles":"CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428835","spectrum_index":17777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic-acid_2-butene-1,4-diol","exact_mass":432.326,"inchikey":"VUODZOQOGUXJRS-SJICRAKFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.333,"smiles":"C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428839","spectrum_index":17778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic-acid_1,2,6-trihydroxyl-hexane","exact_mass":478.367,"inchikey":"PFUIRFFTHNUFKZ-ATVLMQMUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.374,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428843","spectrum_index":17779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_5-hexyn-1-ol","exact_mass":468.321,"inchikey":"ZZYHFDBRMVNLIF-SZXIMXQQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.328,"smiles":"C#CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428844","spectrum_index":17780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_2,6-dihydroxyacetophenone","exact_mass":522.297,"inchikey":"OTVHQBVTMQWPBY-JHEKKCDVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.304,"smiles":"CC(=O)c1c(O)cccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428845","spectrum_index":17781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_2,3-pinanediol","exact_mass":540.381,"inchikey":"FDUWFDBIIRTIQH-FFYOWHPQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.388,"smiles":"C[C@H](CCC(=O)OC1CC2CC(C2(C)C)C1(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428848","spectrum_index":17782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_piperidin-4-ol","exact_mass":471.335,"inchikey":"YKFXSYSRTPPQBX-HEOXPILPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.342,"smiles":"C[C@H](CCC(=O)OC1CCNCC1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428851","spectrum_index":17783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_2-butyne-1,4-diol","exact_mass":456.288,"inchikey":"UXDIOEWKMRBYIQ-KGTGYXECSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.295,"smiles":"C[C@H](CCC(=O)OCC#CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428853","spectrum_index":17784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_(S)-pyrrolodine-2-ylmethanol","exact_mass":471.335,"inchikey":"GAKBWSNUOCQDGB-MPKXMAQRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.342,"smiles":"C[C@H](CCC(=O)OCC1CCCN1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428855","spectrum_index":17785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_1,9-nonanediol","exact_mass":530.398,"inchikey":"MECNWEZBFLFSQR-WWYTXEGCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.405,"smiles":"C[C@H](CCC(=O)OCCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428856","spectrum_index":17786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_1,7-heptanediol","exact_mass":502.364,"inchikey":"KRFOKEDPULULSH-VBOZEDQHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.371,"smiles":"C[C@H](CCC(=O)OCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428858","spectrum_index":17787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_ethanolamine","exact_mass":431.305,"inchikey":"LIMGRUJLMXXSLS-UKQJZHNPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":432.312,"smiles":"C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428860","spectrum_index":17788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k_3-(1-piperazino)phenol","exact_mass":548.36,"inchikey":"RPICQRBQROFYAG-CMQMNBSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.367,"smiles":"C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428863","spectrum_index":17789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k, 12k_3-buten-1-ol","exact_mass":456.29,"inchikey":"VXMIZIGRHBEDSH-WATDNWPNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.297,"smiles":"C=CCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428867","spectrum_index":17790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-2-methylbenzoic-acid","exact_mass":152.048,"inchikey":"RIERSGULWXEJKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"Cc1c(O)cccc1C(O)=O","spectrum_id":"CCMSLIB00017428868","spectrum_index":17791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.008,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.015,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00017428869","spectrum_index":17792},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-heptynoic-acid","exact_mass":126.068,"inchikey":"OFCPMJGTZUVUSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":90.0495,"smiles":"OC(=O)CCCCC#C","spectrum_id":"CCMSLIB00017428870","spectrum_index":17793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid","exact_mass":166.063,"inchikey":"MSVRGYOYISBGTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"COc1ccc(C(O)=O)c(C)c1","spectrum_id":"CCMSLIB00017428871","spectrum_index":17794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-2-methylbenzoic-acid","exact_mass":152.046,"inchikey":"RIERSGULWXEJKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"Cc1c(O)cccc1C(O)=O","spectrum_id":"CCMSLIB00017428872","spectrum_index":17795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.009,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.016,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00017428873","spectrum_index":17796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid","exact_mass":164.084,"inchikey":"LDYGRLNSOKABMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":165.091,"smiles":"Cc1ccc(CCC(O)=O)cc1","spectrum_id":"CCMSLIB00017428874","spectrum_index":17797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-2-methylbenzoic-acid","exact_mass":152.049,"inchikey":"RIERSGULWXEJKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.056,"smiles":"Cc1c(O)cccc1C(O)=O","spectrum_id":"CCMSLIB00017428875","spectrum_index":17798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid","exact_mass":164.087,"inchikey":"LDYGRLNSOKABMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":165.094,"smiles":"Cc1ccc(CCC(O)=O)cc1","spectrum_id":"CCMSLIB00017428876","spectrum_index":17799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid","exact_mass":166.066,"inchikey":"MSVRGYOYISBGTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.073,"smiles":"COc1ccc(C(O)=O)c(C)c1","spectrum_id":"CCMSLIB00017428877","spectrum_index":17800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid","exact_mass":140.06,"inchikey":"PXRXGHUTKHXUGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":141.067,"smiles":"Cn1nc(cc1C)C(O)=O","spectrum_id":"CCMSLIB00017428879","spectrum_index":17801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-phenylacetic-acid","exact_mass":152.049,"inchikey":"XQXPVVBIMDBYFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.056,"smiles":"OC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00017428880","spectrum_index":17802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid","exact_mass":264.14,"inchikey":"JLIDBLDQVAYHNE-NMVVBPQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.147,"smiles":"C/C(C=CC(C(C)=C1)(O)C(CC1=O)(C)C)=C/C(O)=O","spectrum_id":"CCMSLIB00017428881","spectrum_index":17803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxy-3-methoxycinnamic-acid","exact_mass":194.058,"inchikey":"KSEBMYQBYZTDHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.065,"smiles":"COc1cc(C=CC(O)=O)ccc1O","spectrum_id":"CCMSLIB00017428886","spectrum_index":17804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid","exact_mass":166.062,"inchikey":"MSVRGYOYISBGTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"COc1ccc(C(O)=O)c(C)c1","spectrum_id":"CCMSLIB00017428887","spectrum_index":17805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-2-methylbenzoic-acid","exact_mass":152.047,"inchikey":"RIERSGULWXEJKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"Cc1c(O)cccc1C(O)=O","spectrum_id":"CCMSLIB00017428888","spectrum_index":17806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.008,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.015,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00017428889","spectrum_index":17807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid","exact_mass":140.058,"inchikey":"PXRXGHUTKHXUGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":141.065,"smiles":"Cn1nc(cc1C)C(O)=O","spectrum_id":"CCMSLIB00017428890","spectrum_index":17808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid","exact_mass":264.139,"inchikey":"JLIDBLDQVAYHNE-NMVVBPQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.146,"smiles":"C/C(C=CC(C(C)=C1)(O)C(CC1=O)(C)C)=C/C(O)=O","spectrum_id":"CCMSLIB00017428891","spectrum_index":17809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-decenoic-acid_2-hydroxy-nicotinic-acid_3a-7,12-diketo-cholanic-acid","exact_mass":677.404,"inchikey":"FVZDACTVTPYSJP-WUKUGAMXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":678.411,"smiles":"C=CCCCCCCCC(=O)Oc1ncccc1C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1","spectrum_id":"CCMSLIB00017428894","spectrum_index":17810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-dimethylbutyric-acid_3a-7,12-diketo-cholanic-acid","exact_mass":502.326,"inchikey":"SAMOACGBXUCLFF-ITGRJFCVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.333,"smiles":"CC(C)C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1","spectrum_id":"CCMSLIB00017428895","spectrum_index":17811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid","exact_mass":166.063,"inchikey":"MSVRGYOYISBGTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"COc1ccc(C(O)=O)c(C)c1","spectrum_id":"CCMSLIB00017428896","spectrum_index":17812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_3a-7,12-diketo-cholanic-acid","exact_mass":615.388,"inchikey":"AYEPDMAPIUJPEH-PHQRTGGBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":616.395,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(=O)C5CCCN(C(=O)OC(C)(C)C)C5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017428897","spectrum_index":17813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-2-methylbenzoic-acid","exact_mass":152.048,"inchikey":"RIERSGULWXEJKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"Cc1c(O)cccc1C(O)=O","spectrum_id":"CCMSLIB00017428898","spectrum_index":17814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-toluic-acid_3a-7,12-diketo-cholanic-acid","exact_mass":522.295,"inchikey":"ZKDRSXAFFBUHCM-OTQRZKJYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.302,"smiles":"Cc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)[C@@H]4[C@@H]3CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1","spectrum_id":"CCMSLIB00017428899","spectrum_index":17815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.008,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.015,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00017428900","spectrum_index":17816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid_glycolic-acid_3a-7,12-diketo-cholanic-acid","exact_mass":608.325,"inchikey":"GUAWYUPQPPNBLJ-DDLJEUSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.331,"smiles":"Cc1ccc(CCC(=O)OCC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)[C@@H]4[C@@H]3CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1","spectrum_id":"CCMSLIB00017428901","spectrum_index":17817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid","exact_mass":164.084,"inchikey":"LDYGRLNSOKABMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":165.091,"smiles":"Cc1ccc(CCC(O)=O)cc1","spectrum_id":"CCMSLIB00017428904","spectrum_index":17818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid","exact_mass":140.06,"inchikey":"PXRXGHUTKHXUGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":141.067,"smiles":"Cn1nc(cc1C)C(O)=O","spectrum_id":"CCMSLIB00017428905","spectrum_index":17819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-decenoic-acid","exact_mass":170.13,"inchikey":"KHAVLLBUVKBTBG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":171.137,"smiles":"OC(=O)CCCCCCCC=C","spectrum_id":"CCMSLIB00017428906","spectrum_index":17820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"abscisic-acid","exact_mass":264.139,"inchikey":"JLIDBLDQVAYHNE-NMVVBPQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.146,"smiles":"C/C(C=CC(C(C)=C1)(O)C(CC1=O)(C)C)=C/C(O)=O","spectrum_id":"CCMSLIB00017428907","spectrum_index":17821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxy-2-methylbenzoic-acid","exact_mass":166.062,"inchikey":"MSVRGYOYISBGTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"COc1ccc(C(O)=O)c(C)c1","spectrum_id":"CCMSLIB00017428909","spectrum_index":17822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxy-2-methylbenzoic-acid","exact_mass":152.047,"inchikey":"RIERSGULWXEJKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"Cc1c(O)cccc1C(O)=O","spectrum_id":"CCMSLIB00017428910","spectrum_index":17823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-chloro-6-methyl-nicotinic-acid","exact_mass":171.008,"inchikey":"ACQXHCHKMFYDPM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.015,"smiles":"Cc1ccc(C(O)=O)c(Cl)n1","spectrum_id":"CCMSLIB00017428911","spectrum_index":17824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3(p-tolyl)propionic-acid","exact_mass":164.083,"inchikey":"LDYGRLNSOKABMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":165.09,"smiles":"Cc1ccc(CCC(O)=O)cc1","spectrum_id":"CCMSLIB00017428912","spectrum_index":17825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,5-dimethyl-1H-pyrazole-3-carboxylic-acid","exact_mass":140.058,"inchikey":"PXRXGHUTKHXUGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":141.065,"smiles":"Cn1nc(cc1C)C(O)=O","spectrum_id":"CCMSLIB00017428914","spectrum_index":17826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"palmitic-acid","exact_mass":256.241,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.248,"smiles":"CCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017428915","spectrum_index":17827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"behenic-acid","exact_mass":340.339,"inchikey":"UKMSUNONTOPOIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.346,"smiles":"CCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017428916","spectrum_index":17828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"behenic-acid","exact_mass":340.339,"inchikey":"UKMSUNONTOPOIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.346,"smiles":"CCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017428917","spectrum_index":17829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"eicosanoic-acid_3a, 7a, 12k","exact_mass":700.576,"inchikey":"YPJSBOANLKIYBD-WVLLDPSVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":701.583,"smiles":"CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC(=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12","spectrum_id":"CCMSLIB00017428918","spectrum_index":17830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetracosanoic-acid","exact_mass":368.359,"inchikey":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.366,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017428919","spectrum_index":17831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"linolenic-acid","exact_mass":278.226,"inchikey":"DTOSIQBPPRVQHS-IUQGRGSQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.233,"smiles":"CC/C=C/C/C=C/C/C=C/CCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017428920","spectrum_index":17832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"phathalic-anhydride_L-valine","exact_mass":265.099,"inchikey":"FBMQFZMQMZRKQC-SNVBAGLBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.106,"smiles":"O=C(O)C1=CC=CC=C1C(N[C@@H](C(O)=O)C(C)C)=O","spectrum_id":"CCMSLIB00017428922","spectrum_index":17833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_cinchonine","exact_mass":640.424,"inchikey":"SRFLUVLZTIKMBH-HYQZVMCZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":641.431,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017428923","spectrum_index":17834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":498.298,"inchikey":"SUKGQSLXYZWGDE-HLSRHMSNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.305,"smiles":"CC(=O)c1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1O","spectrum_id":"CCMSLIB00017428924","spectrum_index":17835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017428928","spectrum_index":17836},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_2-hydroxy-4-methoxybenzaldehyde","exact_mass":378.277,"inchikey":"ZZNGKESORWWLEQ-QPXYVCLHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.258,"smiles":"COC(=O)[C@@H](C)[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":"CCMSLIB00017428931","spectrum_index":17837},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_2-hydroxy-4-methoxybenzaldehyde","exact_mass":378.278,"inchikey":"ZZNGKESORWWLEQ-QPXYVCLHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.835,"smiles":"COC(=O)[C@@H](C)[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":"CCMSLIB00017428932","spectrum_index":17838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_2-hydroxy-4-methoxybenzaldehyde","exact_mass":378.277,"inchikey":"ZZNGKESORWWLEQ-QPXYVCLHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.284,"smiles":"COC(=O)[C@@H](C)[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":"CCMSLIB00017428933","spectrum_index":17839},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_(R)-(-)-methyl mandelate","exact_mass":512.314,"inchikey":"CJEZWLOSUYARNZ-NARKKCCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.295,"smiles":"COC(=O)[C@H](OC(=O)[C@@H](C)[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)c1ccccc1","spectrum_id":"CCMSLIB00017428936","spectrum_index":17840},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_D(-)-Fructose","exact_mass":526.314,"inchikey":"SSULHTJMNXLZHY-VDSMAZAZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.295,"smiles":"C[C@H](C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017428937","spectrum_index":17841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_2-amino-2-methyl-1-propanol","exact_mass":435.335,"inchikey":"PTEZJYJFLMPFSB-VTUVFZQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.342,"smiles":"C[C@H](C(=O)OCC(C)(C)N)[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":"CCMSLIB00017428940","spectrum_index":17842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_1,2,6-trihydroxyhexane","exact_mass":480.345,"inchikey":"ZUEAXIJXMWNHQG-TUCQNXPWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.352,"smiles":"C[C@H](C(=O)OCCCCC(O)CO)[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":"CCMSLIB00017428941","spectrum_index":17843},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_tetraethylene glycol","exact_mass":408.288,"inchikey":"XKPKZYBIODQBDG-CVUVASRESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.269,"smiles":"C[C@H](C(=O)OCCO)[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":"CCMSLIB00017428942","spectrum_index":17844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_tetraethylene glycol","exact_mass":408.288,"inchikey":"XKPKZYBIODQBDG-CVUVASRESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.295,"smiles":"C[C@H](C(=O)OCCO)[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":"CCMSLIB00017428944","spectrum_index":17845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_D-Mannitol","exact_mass":528.331,"inchikey":"WAABDTPXROWQDO-JONMPYEUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.338,"smiles":"C[C@H](C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017428946","spectrum_index":17846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_D-Mannitol","exact_mass":528.33,"inchikey":"MPPNFESGKCOGGM-JONMPYEUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.337,"smiles":"C[C@H](C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017428950","spectrum_index":17847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_D(-)-Fructose","exact_mass":526.314,"inchikey":"YMKVNIRIQAYOOU-VYHRAWQUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.321,"smiles":"C[C@H](C(=O)O[C@H]([C@H](O)CO)[C@H](O)C(=O)CO)[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":"CCMSLIB00017428952","spectrum_index":17848},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_bisphenol A","exact_mass":574.365,"inchikey":"PFVDCJQHRIRZMX-JVVKSFELSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.346,"smiles":"C[C@H](C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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":"CCMSLIB00017428953","spectrum_index":17849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_hydroquinone","exact_mass":456.296,"inchikey":"HMBIZKIMBKJWBP-HIRQHVJOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.303,"smiles":"C[C@H](C(=O)Oc1ccc(O)cc1)[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":"CCMSLIB00017428958","spectrum_index":17850},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_kojic acid","exact_mass":488.277,"inchikey":"CUAPZCXPJZDCGI-IUCJNCCDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.259,"smiles":"C[C@H](C(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017428959","spectrum_index":17851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid_kojic acid","exact_mass":488.277,"inchikey":"CUAPZCXPJZDCGI-IUCJNCCDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.284,"smiles":"C[C@H](C(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017428961","spectrum_index":17852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017428963","spectrum_index":17853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.163,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017428965","spectrum_index":17854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-di-tert-butyl-4-methylphenol","exact_mass":220.183,"inchikey":"NLZUEZXRPGMBCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.19,"smiles":"OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C","spectrum_id":"CCMSLIB00017428966","spectrum_index":17855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.116,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.123,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017428967","spectrum_index":17856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chimyl alcohol","exact_mass":316.297,"inchikey":"OOWQBDFWEXAXPB-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.304,"smiles":"OC[C@@H](COCCCCCCCCCCCCCCCC)O","spectrum_id":"CCMSLIB00017428968","spectrum_index":17857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Bis-nor-chenodeoxycholic-acid","exact_mass":364.261,"inchikey":"WQUYUZJNAIWNRJ-JWWUQCTPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.268,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C1","spectrum_id":"CCMSLIB00017428969","spectrum_index":17858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017428970","spectrum_index":17859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017428972","spectrum_index":17860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_cinchonine","exact_mass":684.444,"inchikey":"VKXDATJRMBJBKZ-ABZQTIGESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":685.451,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017428973","spectrum_index":17861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_3-methyl-2-buten-1-ol","exact_mass":476.355,"inchikey":"RRKQZNOIKZVBIH-KCXQMZAJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.362,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428974","spectrum_index":17862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017428978","spectrum_index":17863},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2,3-butanediol","exact_mass":480.35,"inchikey":"FCMKTNMQGVJRDR-KCGANGGXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.331,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428979","spectrum_index":17864},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2,3-butanediol","exact_mass":480.346,"inchikey":"FCMKTNMQGVJRDR-KCGANGGXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.903,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428980","spectrum_index":17865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2,3-butanediol","exact_mass":480.35,"inchikey":"FCMKTNMQGVJRDR-KCGANGGXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.357,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428982","spectrum_index":17866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_1,2-butanediol","exact_mass":480.349,"inchikey":"OOTGKPBMTAJQAI-NZOIOUOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.356,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428984","spectrum_index":17867},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2-deccen-1-ol","exact_mass":546.435,"inchikey":"RDCNUKGBQJKLCO-PCWIFCIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.416,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428985","spectrum_index":17868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2-deccen-1-ol","exact_mass":546.435,"inchikey":"RDCNUKGBQJKLCO-PCWIFCIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.442,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428986","spectrum_index":17869},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2-ethylphenol","exact_mass":512.354,"inchikey":"BXUFFBFBPXMIFQ-IVLPRKQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.335,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428987","spectrum_index":17870},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_methyl 4-hydroxyphenylacetate","exact_mass":422.303,"inchikey":"DLYVTEULDNMQAR-GVFWELEYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.284,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428989","spectrum_index":17871},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_methyl 4-hydroxyphenylacetate","exact_mass":422.303,"inchikey":"DLYVTEULDNMQAR-GVFWELEYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.86,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017428990","spectrum_index":17872},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_methyl 4-hydroxyphenylacetate","exact_mass":556.35,"inchikey":"NFMBZIZERPHVTI-MZKJNQSWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.331,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017428993","spectrum_index":17873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_methyl 4-hydroxyphenylacetate","exact_mass":556.35,"inchikey":"NFMBZIZERPHVTI-MZKJNQSWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.357,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017428995","spectrum_index":17874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_chenodeoxycholic acid","exact_mass":782.562,"inchikey":"ZTFIUXFOOHEUDE-DNTMTENTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":783.569,"smiles":"C[C@H](CCC(=O)OC(=O)CC[C@@H](C)[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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017428996","spectrum_index":17875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2-amino-2-methyl-1-propanol","exact_mass":479.365,"inchikey":"TXFHOGSJIZXREA-WBAZALSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.372,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017428999","spectrum_index":17876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_1,2,6-trihydroxyhexane","exact_mass":524.378,"inchikey":"ILQJYQSFJVZONN-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.385,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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","spectrum_id":"CCMSLIB00017429001","spectrum_index":17877},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2-butene-1,4-diol","exact_mass":478.333,"inchikey":"SMUDFKUCOJKQAL-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.314,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429002","spectrum_index":17878},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2-butene-1,4-diol","exact_mass":478.333,"inchikey":"SMUDFKUCOJKQAL-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.89,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429003","spectrum_index":17879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_2-butene-1,4-diol","exact_mass":478.333,"inchikey":"SMUDFKUCOJKQAL-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.34,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429005","spectrum_index":17880},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_1,2,6-trihydroxyhexane","exact_mass":524.375,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.356,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429008","spectrum_index":17881},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_1,2,6-trihydroxyhexane","exact_mass":524.375,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.932,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429009","spectrum_index":17882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_1,2,6-trihydroxyhexane","exact_mass":524.375,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.382,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429011","spectrum_index":17883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_1,8-Octanediol","exact_mass":536.406,"inchikey":"FDARXGDXDBYREX-NURGHTNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.413,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[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","spectrum_id":"CCMSLIB00017429013","spectrum_index":17884},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_1,3-propanediol","exact_mass":466.33,"inchikey":"PNRQHDNKKUNJAY-JPMHHYLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.887,"smiles":"C[C@H](CCC(=O)OCCCO)[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","spectrum_id":"CCMSLIB00017429014","spectrum_index":17885},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_tetraethylene glycol","exact_mass":452.316,"inchikey":"FLUDIVNHJCQDDD-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.873,"smiles":"C[C@H](CCC(=O)OCCO)[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","spectrum_id":"CCMSLIB00017429017","spectrum_index":17886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_tetraethylene glycol","exact_mass":452.316,"inchikey":"FLUDIVNHJCQDDD-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.323,"smiles":"C[C@H](CCC(=O)OCCO)[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","spectrum_id":"CCMSLIB00017429018","spectrum_index":17887},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_D(+)-galactose","exact_mass":570.353,"inchikey":"LWZQTIJQYFMOCA-JEPPQUCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.334,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=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","spectrum_id":"CCMSLIB00017429020","spectrum_index":17888},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_benzyl alcohol","exact_mass":498.342,"inchikey":"FPYOLKTYFHLRKO-WYRVJTLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.899,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017429023","spectrum_index":17889},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_catechol","exact_mass":500.316,"inchikey":"OICGMMPTRGKRHE-WSTRSDTGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.873,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017429027","spectrum_index":17890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_catechol","exact_mass":500.319,"inchikey":"OICGMMPTRGKRHE-WSTRSDTGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.326,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017429028","spectrum_index":17891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a_kojic acid","exact_mass":532.311,"inchikey":"RYKCOGMKXZDQAW-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.318,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017429029","spectrum_index":17892},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a","exact_mass":408.287,"inchikey":"BHQCQFFYRZLCQQ-UTLSPDKDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.268,"smiles":"C[C@H](CCC(O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429030","spectrum_index":17893},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a","exact_mass":408.287,"inchikey":"BHQCQFFYRZLCQQ-UTLSPDKDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.844,"smiles":"C[C@H](CCC(O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429031","spectrum_index":17894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ursocholic-acid-3a,7b,12a","exact_mass":408.288,"inchikey":"BHQCQFFYRZLCQQ-UTLSPDKDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.295,"smiles":"C[C@H](CCC(O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429033","spectrum_index":17895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.036,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.043,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017429035","spectrum_index":17896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.057,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.064,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429036","spectrum_index":17897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.161,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.168,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429038","spectrum_index":17898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.026,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.033,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017429039","spectrum_index":17899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.208,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.215,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429040","spectrum_index":17900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.172,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.179,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429042","spectrum_index":17901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_cinchonine","exact_mass":640.423,"inchikey":"YMWJTRFMJWSJCS-AMXXHLTNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":641.43,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017429043","spectrum_index":17902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholesterol","exact_mass":386.355,"inchikey":"HVYWMOMLDIMFJA-DPAQBDIFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.362,"smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C","spectrum_id":"CCMSLIB00017429044","spectrum_index":17903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429046","spectrum_index":17904},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_methyl 4-hydroxyphenylacetate","exact_mass":512.313,"inchikey":"ZRWYFJYZINXFAS-QLXOSVISSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.294,"smiles":"COC(=O)Cc1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017429048","spectrum_index":17905},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_D(-)-Fructose","exact_mass":526.315,"inchikey":"YAPRQNAHWRNORX-MJFXBIFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.296,"smiles":"C[C@H](C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429052","spectrum_index":17906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_D(-)-Fructose","exact_mass":526.313,"inchikey":"YAPRQNAHWRNORX-MJFXBIFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.32,"smiles":"C[C@H](C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429053","spectrum_index":17907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_2-amino-2-methyl-1-propanol","exact_mass":435.336,"inchikey":"RQMMCGUUIXAMMX-ZGFCPQMKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.343,"smiles":"C[C@H](C(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429057","spectrum_index":17908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_1,2,6-trihydroxyhexane","exact_mass":480.346,"inchikey":"WSHJIODVVUVIBO-BFQYFELESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.353,"smiles":"C[C@H](C(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429058","spectrum_index":17909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_1,3-propanediol","exact_mass":422.306,"inchikey":"WZXWJVMDMJWXFA-IMFLENQZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.313,"smiles":"C[C@H](C(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429059","spectrum_index":17910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_D-Mannitol","exact_mass":528.328,"inchikey":"JRTXGFBXCHNBJT-OOXOQGTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.335,"smiles":"C[C@H](C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429062","spectrum_index":17911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_estrone","exact_mass":616.408,"inchikey":"CXYXYYHDKNJZQN-MURHRUJPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.415,"smiles":"C[C@H](C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429067","spectrum_index":17912},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_kojic acid","exact_mass":488.278,"inchikey":"FBXINTNLTWAYKI-WTUNPWHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.259,"smiles":"C[C@H](C(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429068","spectrum_index":17913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisnor-deoxycholic-acid_kojic acid","exact_mass":488.275,"inchikey":"FBXINTNLTWAYKI-WTUNPWHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.282,"smiles":"C[C@H](C(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429070","spectrum_index":17914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.057,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.064,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429077","spectrum_index":17915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429079","spectrum_index":17916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429080","spectrum_index":17917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429082","spectrum_index":17918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_cinchonine","exact_mass":638.444,"inchikey":"KPFLFYYFKQMEPO-BSFJSMOXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":639.451,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017429084","spectrum_index":17919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":496.317,"inchikey":"LYKYRBHZKJIKLX-ANMNYEEYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.324,"smiles":"CC(=O)c1ccc(O)cc1OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429086","spectrum_index":17920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_3-methyl-2-butanol","exact_mass":432.363,"inchikey":"MPATXFBPGQNKPT-SKMSPBQRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.37,"smiles":"CC(C)C(C)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429088","spectrum_index":17921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429089","spectrum_index":17922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_1-hepatanol","exact_mass":460.392,"inchikey":"ZOJXGUXNXAGUGK-NIOFGOEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.399,"smiles":"CCCCCCCOC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429091","spectrum_index":17923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_2-ethylphenol","exact_mass":466.346,"inchikey":"IKEXDYWZCQXAKK-BLMVEHORSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.353,"smiles":"CCc1ccccc1OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429093","spectrum_index":17924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":516.343,"inchikey":"PZHLAACPVXQFMN-JELFORSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.35,"smiles":"COC(=COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00017429095","spectrum_index":17925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_(R)-(-)-methyl mandelate","exact_mass":376.301,"inchikey":"DOKWVJBEHFYEPK-YPLGJCPNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.308,"smiles":"COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429096","spectrum_index":17926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_2-amino-2-methyl-1-propanol","exact_mass":433.358,"inchikey":"XTOAHYHLMFVKGB-KXPLNBGDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.365,"smiles":"C[C@H](CC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429099","spectrum_index":17927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_1,2,6-trihydroxyhexane","exact_mass":478.367,"inchikey":"PFUIRFFTHNUFKZ-ATVLMQMUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.374,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429101","spectrum_index":17928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_tetraethylene glycol","exact_mass":494.363,"inchikey":"FOXQCQZPMVPWLK-VYTHZRLCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.37,"smiles":"C[C@H](CC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429103","spectrum_index":17929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_tetraethylene glycol","exact_mass":538.387,"inchikey":"KDNLHDDIWMDYFT-RHAZCJBNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.394,"smiles":"C[C@H](CC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429106","spectrum_index":17930},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_D-Mannitol","exact_mass":526.351,"inchikey":"YJDQZGVCOMTZTA-ULWTXQSTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.332,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429109","spectrum_index":17931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_D-Mannitol","exact_mass":526.351,"inchikey":"YJDQZGVCOMTZTA-ULWTXQSTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.358,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429111","spectrum_index":17932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_kojic acid","exact_mass":486.299,"inchikey":"IYPIAEXKSLDARY-KKJQIMKLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.306,"smiles":"C[C@H](CC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429114","spectrum_index":17933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-lithocholic acid: nor-3a_p-cresol","exact_mass":452.33,"inchikey":"WNDBOXQQFLOWLR-LZHPGJQCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.337,"smiles":"Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017429116","spectrum_index":17934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.047,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017429119","spectrum_index":17935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429120","spectrum_index":17936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429122","spectrum_index":17937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429125","spectrum_index":17938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.176,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.183,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429127","spectrum_index":17939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_cinchonine","exact_mass":684.449,"inchikey":"VKXDATJRMBJBKZ-MKKBSICUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":685.456,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017429128","spectrum_index":17940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_farnesol","exact_mass":612.474,"inchikey":"OCWSXSDYCJXNAF-YIVONPMNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.481,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429129","spectrum_index":17941},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_3-methyl-2-butanol","exact_mass":478.365,"inchikey":"UYVJUYMDJMZGJD-RRIHAWQASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.346,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429133","spectrum_index":17942},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_3-methyl-2-butanol","exact_mass":478.365,"inchikey":"UYVJUYMDJMZGJD-RRIHAWQASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.922,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429134","spectrum_index":17943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_3-methyl-2-butanol","exact_mass":478.365,"inchikey":"UYVJUYMDJMZGJD-RRIHAWQASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.372,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429136","spectrum_index":17944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429138","spectrum_index":17945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,2-butanediol","exact_mass":480.345,"inchikey":"OOTGKPBMTAJQAI-GOJQBOIASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.352,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429141","spectrum_index":17946},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-deccen-1-ol","exact_mass":546.428,"inchikey":"RDCNUKGBQJKLCO-ISMULCGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.409,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429143","spectrum_index":17947},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-deccen-1-ol","exact_mass":546.428,"inchikey":"RDCNUKGBQJKLCO-ISMULCGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.985,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429144","spectrum_index":17948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-deccen-1-ol","exact_mass":546.428,"inchikey":"RDCNUKGBQJKLCO-ISMULCGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.435,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429146","spectrum_index":17949},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_lauryl alcohol","exact_mass":576.474,"inchikey":"SEMYELPJXLNKDD-QTOSBXDUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.455,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429149","spectrum_index":17950},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_lauryl alcohol","exact_mass":576.474,"inchikey":"SEMYELPJXLNKDD-QTOSBXDUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.031,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429150","spectrum_index":17951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_lauryl alcohol","exact_mass":576.474,"inchikey":"SEMYELPJXLNKDD-QTOSBXDUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.481,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429152","spectrum_index":17952},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1-hepatanol","exact_mass":506.396,"inchikey":"BCPIUNPFLQCAQA-WMDVUDLISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.377,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429154","spectrum_index":17953},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1-hepatanol","exact_mass":506.396,"inchikey":"BCPIUNPFLQCAQA-WMDVUDLISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.953,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429155","spectrum_index":17954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1-hepatanol","exact_mass":506.396,"inchikey":"BCPIUNPFLQCAQA-WMDVUDLISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.403,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429157","spectrum_index":17955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_(S)-(+)-2-hexanol","exact_mass":492.381,"inchikey":"VYZDIMDXKZARMM-LLQDBGJTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.388,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429160","spectrum_index":17956},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-ethylphenol","exact_mass":512.349,"inchikey":"BXUFFBFBPXMIFQ-GKKLROEVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.33,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429162","spectrum_index":17957},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-ethylphenol","exact_mass":512.349,"inchikey":"BXUFFBFBPXMIFQ-GKKLROEVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.906,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429163","spectrum_index":17958},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_methyl 4-hydroxyphenylacetate","exact_mass":422.303,"inchikey":"DLYVTEULDNMQAR-SRNOMOOLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.86,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429166","spectrum_index":17959},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_methyl 4-hydroxyphenylacetate","exact_mass":556.34,"inchikey":"NFMBZIZERPHVTI-RCKSEXSWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.321,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017429170","spectrum_index":17960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-amino-2-methyl-1-propanol","exact_mass":479.361,"inchikey":"TXFHOGSJIZXREA-XBOGZSQZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.368,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017429172","spectrum_index":17961},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-butene-1,4-diol","exact_mass":478.329,"inchikey":"SMUDFKUCOJKQAL-SREHDYERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.311,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429173","spectrum_index":17962},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-butene-1,4-diol","exact_mass":478.329,"inchikey":"SMUDFKUCOJKQAL-SREHDYERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.886,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429174","spectrum_index":17963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_2-butene-1,4-diol","exact_mass":478.329,"inchikey":"SMUDFKUCOJKQAL-SREHDYERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429176","spectrum_index":17964},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-PPWCZQRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.352,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429177","spectrum_index":17965},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-PPWCZQRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.928,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429178","spectrum_index":17966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-PPWCZQRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.378,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429180","spectrum_index":17967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_1,3-propanediol","exact_mass":466.329,"inchikey":"PNRQHDNKKUNJAY-OCCHXLOTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.336,"smiles":"C[C@H](CCC(=O)OCCCO)[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","spectrum_id":"CCMSLIB00017429181","spectrum_index":17968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_tetraethylene glycol","exact_mass":452.311,"inchikey":"FLUDIVNHJCQDDD-HZAMXZRMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.318,"smiles":"C[C@H](CCC(=O)OCCO)[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","spectrum_id":"CCMSLIB00017429183","spectrum_index":17969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_tetraethylene glycol","exact_mass":540.366,"inchikey":"RZGIHZBRNQHWOU-HKTKHSLASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.373,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017429186","spectrum_index":17970},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_tetraethylene glycol","exact_mass":584.392,"inchikey":"ZZXXFFPNAKGVPL-BCTGSCMUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.373,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017429189","spectrum_index":17971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_tetraethylene glycol","exact_mass":584.392,"inchikey":"ZZXXFFPNAKGVPL-BCTGSCMUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.399,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017429191","spectrum_index":17972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_D(+)-galactose","exact_mass":570.339,"inchikey":"LWZQTIJQYFMOCA-IKGYCQPYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.346,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=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","spectrum_id":"CCMSLIB00017429195","spectrum_index":17973},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_bisphenol A","exact_mass":618.391,"inchikey":"CBKMMRPESCCXFV-TXZFJKQYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.948,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017429199","spectrum_index":17974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_bisphenol A","exact_mass":618.383,"inchikey":"CBKMMRPESCCXFV-TXZFJKQYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":619.391,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017429200","spectrum_index":17975},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_hydroquinone","exact_mass":500.313,"inchikey":"VHSYUZHRIKAAHO-SPAMUSSJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.294,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[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","spectrum_id":"CCMSLIB00017429203","spectrum_index":17976},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_hydroquinone","exact_mass":500.313,"inchikey":"VHSYUZHRIKAAHO-SPAMUSSJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.87,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[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","spectrum_id":"CCMSLIB00017429204","spectrum_index":17977},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_estrone","exact_mass":660.438,"inchikey":"XDMNSSMMDOTHGZ-PUWMSCPDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.419,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017429206","spectrum_index":17978},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_estrone","exact_mass":660.438,"inchikey":"XDMNSSMMDOTHGZ-PUWMSCPDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.995,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017429207","spectrum_index":17979},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_kojic acid","exact_mass":532.303,"inchikey":"RYKCOGMKXZDQAW-BMIAKFDXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.284,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017429209","spectrum_index":17980},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_kojic acid","exact_mass":532.303,"inchikey":"RYKCOGMKXZDQAW-BMIAKFDXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.86,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017429210","spectrum_index":17981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid_kojic acid","exact_mass":532.303,"inchikey":"RYKCOGMKXZDQAW-BMIAKFDXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.31,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017429212","spectrum_index":17982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017429213","spectrum_index":17983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429214","spectrum_index":17984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429216","spectrum_index":17985},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid","exact_mass":408.287,"inchikey":"BHQCQFFYRZLCQQ-OELDTZBJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.269,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017429217","spectrum_index":17986},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholic-acid","exact_mass":408.288,"inchikey":"BHQCQFFYRZLCQQ-OELDTZBJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.845,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017429218","spectrum_index":17987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-(-)-methyl mandelate","exact_mass":166.063,"inchikey":"ITATYELQCJRCCK-MRVPVSSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O[C@H](C1=CC=CC=C1)C(OC)=O","spectrum_id":"CCMSLIB00017429221","spectrum_index":17988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429222","spectrum_index":17989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429223","spectrum_index":17990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_farnesol","exact_mass":612.472,"inchikey":"OCWSXSDYCJXNAF-FKVOKLDKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.479,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429224","spectrum_index":17991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_3-methyl-2-butanol","exact_mass":478.368,"inchikey":"UYVJUYMDJMZGJD-GKMFOADASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.375,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429228","spectrum_index":17992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429230","spectrum_index":17993},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2-butanediol","exact_mass":480.346,"inchikey":"PKOOQHJFABGGIK-BWZLWLOOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.327,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429231","spectrum_index":17994},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_chimyl alcohol","exact_mass":706.574,"inchikey":"KMXXOLCPGGBSFK-OAQYJZQWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":670.556,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429236","spectrum_index":17995},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_chimyl alcohol","exact_mass":706.574,"inchikey":"KMXXOLCPGGBSFK-OAQYJZQWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":652.131,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429237","spectrum_index":17996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_chimyl alcohol","exact_mass":706.574,"inchikey":"KMXXOLCPGGBSFK-OAQYJZQWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":707.581,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429239","spectrum_index":17997},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-ethylphenol","exact_mass":512.352,"inchikey":"BXUFFBFBPXMIFQ-IVLPRKQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.333,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429242","spectrum_index":17998},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-ethylphenol","exact_mass":512.352,"inchikey":"BXUFFBFBPXMIFQ-IVLPRKQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.909,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429243","spectrum_index":17999},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_methyl 4-hydroxyphenylacetate","exact_mass":422.307,"inchikey":"DLYVTEULDNMQAR-GVFWELEYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.288,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429246","spectrum_index":18000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_methyl 4-hydroxyphenylacetate","exact_mass":422.306,"inchikey":"DLYVTEULDNMQAR-GVFWELEYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.313,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429248","spectrum_index":18001},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_methyl 4-hydroxyphenylacetate","exact_mass":556.339,"inchikey":"NFMBZIZERPHVTI-MZKJNQSWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.32,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017429250","spectrum_index":18002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_methyl 4-hydroxyphenylacetate","exact_mass":556.339,"inchikey":"NFMBZIZERPHVTI-MZKJNQSWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.346,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017429252","spectrum_index":18003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_(R)-(-)-methyl mandelate","exact_mass":556.349,"inchikey":"QUHBUGREWSCNOM-JBCDWJPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.356,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[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)c1ccccc1","spectrum_id":"CCMSLIB00017429254","spectrum_index":18004},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.34,"inchikey":"ZEYZULDGDOGHBW-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.321,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429256","spectrum_index":18005},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.339,"inchikey":"ZEYZULDGDOGHBW-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.896,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429257","spectrum_index":18006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.34,"inchikey":"ZEYZULDGDOGHBW-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.347,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429259","spectrum_index":18007},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-amino-2-methyl-1-propanol","exact_mass":479.363,"inchikey":"TXFHOGSJIZXREA-WBAZALSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.92,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017429261","spectrum_index":18008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-amino-2-methyl-1-propanol","exact_mass":479.362,"inchikey":"TXFHOGSJIZXREA-WBAZALSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.369,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017429263","spectrum_index":18009},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-butene-1,4-diol","exact_mass":478.332,"inchikey":"SMUDFKUCOJKQAL-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.313,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429265","spectrum_index":18010},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-butene-1,4-diol","exact_mass":478.332,"inchikey":"SMUDFKUCOJKQAL-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.889,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429266","spectrum_index":18011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-butene-1,4-diol","exact_mass":478.332,"inchikey":"SMUDFKUCOJKQAL-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.339,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429268","spectrum_index":18012},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.352,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429270","spectrum_index":18013},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.928,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429271","spectrum_index":18014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.378,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429273","spectrum_index":18015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,3-propanediol","exact_mass":466.331,"inchikey":"PNRQHDNKKUNJAY-JPMHHYLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.338,"smiles":"C[C@H](CCC(=O)OCCCO)[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","spectrum_id":"CCMSLIB00017429275","spectrum_index":18016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_tetraethylene glycol","exact_mass":452.317,"inchikey":"FLUDIVNHJCQDDD-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.324,"smiles":"C[C@H](CCC(=O)OCCO)[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","spectrum_id":"CCMSLIB00017429278","spectrum_index":18017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_tetraethylene glycol","exact_mass":584.391,"inchikey":"ZZXXFFPNAKGVPL-NURGHTNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.398,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017429280","spectrum_index":18018},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_benzyl alcohol","exact_mass":498.335,"inchikey":"FPYOLKTYFHLRKO-WYRVJTLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.317,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017429283","spectrum_index":18019},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_benzyl alcohol","exact_mass":498.335,"inchikey":"FPYOLKTYFHLRKO-WYRVJTLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.892,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017429284","spectrum_index":18020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_benzyl alcohol","exact_mass":498.335,"inchikey":"FPYOLKTYFHLRKO-WYRVJTLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.342,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017429286","spectrum_index":18021},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.34,"inchikey":"MFKXKINFPJTBEA-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.321,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429289","spectrum_index":18022},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.34,"inchikey":"MFKXKINFPJTBEA-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.897,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429290","spectrum_index":18023},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_bisphenol A","exact_mass":618.39,"inchikey":"CBKMMRPESCCXFV-YMGZSGLZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.371,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017429294","spectrum_index":18024},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_bisphenol A","exact_mass":618.39,"inchikey":"CBKMMRPESCCXFV-YMGZSGLZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.947,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017429295","spectrum_index":18025},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_estrone","exact_mass":660.438,"inchikey":"XDMNSSMMDOTHGZ-GWXIKACFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.419,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017429299","spectrum_index":18026},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_catechol","exact_mass":500.316,"inchikey":"OICGMMPTRGKRHE-WSTRSDTGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.873,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017429302","spectrum_index":18027},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_kojic acid","exact_mass":532.304,"inchikey":"RYKCOGMKXZDQAW-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.285,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017429303","spectrum_index":18028},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_kojic acid","exact_mass":532.304,"inchikey":"RYKCOGMKXZDQAW-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.861,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017429304","spectrum_index":18029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_kojic acid","exact_mass":532.304,"inchikey":"RYKCOGMKXZDQAW-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.311,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017429306","spectrum_index":18030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.046,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017429309","spectrum_index":18031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429310","spectrum_index":18032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429312","spectrum_index":18033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-di-tert-butyl-4-methylphenol","exact_mass":220.183,"inchikey":"NLZUEZXRPGMBCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.19,"smiles":"OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C","spectrum_id":"CCMSLIB00017429313","spectrum_index":18034},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a","exact_mass":408.292,"inchikey":"BHQCQFFYRZLCQQ-UTLSPDKDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.849,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017429314","spectrum_index":18035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429317","spectrum_index":18036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429319","spectrum_index":18037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-Chenodeoxycholic-acid_2-methyl-2-propanol","exact_mass":434.345,"inchikey":"YSXDLJZIBPEGFT-GOLDWZQASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.352,"smiles":"C[C@H](CC(=O)OC(C)(C)C)[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":"CCMSLIB00017429320","spectrum_index":18038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-Chenodeoxycholic-acid_chimyl alcohol","exact_mass":452.318,"inchikey":"GRFUYWHWRUDCAX-SIFGSPKDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.325,"smiles":"C[C@H](CC(=O)OC[C@@H](O)CO)[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":"CCMSLIB00017429321","spectrum_index":18039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-Chenodeoxycholic-acid_kojic acid","exact_mass":502.287,"inchikey":"CJTAEJMPVLHPJH-HBNNKHRESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.294,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017429322","spectrum_index":18040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a-chenodeoxycholic-acid_2,3-butanediol","exact_mass":462.337,"inchikey":"OJNSNZDQYJJGTM-JMSKYNAKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.344,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429325","spectrum_index":18041},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a-chenodeoxycholic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":404.291,"inchikey":"XHRLTYUHWGHDCJ-MNNSDXOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.272,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429326","spectrum_index":18042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a-chenodeoxycholic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":404.286,"inchikey":"XHRLTYUHWGHDCJ-MNNSDXOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.293,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429327","spectrum_index":18043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a-chenodeoxycholic-acid_2-methyl-2-propanol","exact_mass":446.343,"inchikey":"RZHRFOPCEUQCGQ-PFCQQQNPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.35,"smiles":"C[C@H](CCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429328","spectrum_index":18044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a-chenodeoxycholic-acid_2-amino-2-methyl-1-propanol","exact_mass":461.354,"inchikey":"PJUKWAGRMQYJLW-PFCQQQNPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.361,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429330","spectrum_index":18045},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a-chenodeoxycholic-acid_1,3-propanediol","exact_mass":448.326,"inchikey":"HFYLXPDCSSCOTJ-QZPSPBLISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.308,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429331","spectrum_index":18046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a-chenodeoxycholic-acid_1,3-propanediol","exact_mass":448.322,"inchikey":"HFYLXPDCSSCOTJ-QZPSPBLISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.329,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429333","spectrum_index":18047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholesterol","exact_mass":386.351,"inchikey":"HVYWMOMLDIMFJA-DPAQBDIFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.358,"smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C","spectrum_id":"CCMSLIB00017429337","spectrum_index":18048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429339","spectrum_index":18049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017429340","spectrum_index":18050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429341","spectrum_index":18051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429343","spectrum_index":18052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.116,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.123,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017429344","spectrum_index":18053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chimyl alcohol","exact_mass":316.297,"inchikey":"OOWQBDFWEXAXPB-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.304,"smiles":"OC[C@@H](COCCCCCCCCCCCCCCCC)O","spectrum_id":"CCMSLIB00017429345","spectrum_index":18054},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7K, 12a-methyl ester","exact_mass":420.288,"inchikey":"BCPZDSVCYKERMU-CDKLUHQYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.269,"smiles":"O[C@@H](C[C@@](C1)2[H])CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(OC)=O)CC[C@@]4([H])[C@]3([H])C1=O","spectrum_id":"CCMSLIB00017429346","spectrum_index":18055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429348","spectrum_index":18056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429350","spectrum_index":18057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(+)-\u00ce\u00b1-Tocopherol","exact_mass":430.379,"inchikey":"GVJHHUAWPYXKBD-IEOSBIPESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.386,"smiles":"CC1=C2C(O[C@@](C)(CC2)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)=C(C(C)=C1O)C","spectrum_id":"CCMSLIB00017429352","spectrum_index":18058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_1,2-butanediol","exact_mass":450.338,"inchikey":"RAYRTLGLODPOLD-TWVQGCENSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.345,"smiles":"CCC(CO)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429354","spectrum_index":18059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_chimyl alcohol","exact_mass":452.318,"inchikey":"KFIUPZQMOCDOGS-WHZJOEFUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.325,"smiles":"C[C@H](CC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429357","spectrum_index":18060},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_D-Mannitol","exact_mass":542.353,"inchikey":"OTBIAIOYUXHDGF-ZKBGSMDPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.334,"smiles":"C[C@H](CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429358","spectrum_index":18061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_D-Mannitol","exact_mass":542.354,"inchikey":"OTBIAIOYUXHDGF-ZKBGSMDPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.361,"smiles":"C[C@H](CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429360","spectrum_index":18062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-deoxycholic-acid_estrone","exact_mass":630.439,"inchikey":"CJSZATMIABYCHI-ARSVJHCVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":631.446,"smiles":"C[C@H](CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429362","spectrum_index":18063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.167,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.174,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429363","spectrum_index":18064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7b_cinchonine","exact_mass":652.461,"inchikey":"YRKIPTBCAJTYBR-SKZBZTCESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":653.468,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017429364","spectrum_index":18065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.049,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.056,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429366","spectrum_index":18066},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7b_D(-)-Fructose","exact_mass":538.35,"inchikey":"XMKCZQYMYWDHHG-WCNDDKKFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.331,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429373","spectrum_index":18067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7b_2-amino-2-methyl-1-propanol","exact_mass":447.373,"inchikey":"PQHUJLPFXNQSEE-JHXCGYLWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.38,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429376","spectrum_index":18068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7b_tetraethylene glycol","exact_mass":552.403,"inchikey":"AZHYIZJPJDYRSQ-RLAADDEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.41,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429377","spectrum_index":18069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017429384","spectrum_index":18070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.057,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.064,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429385","spectrum_index":18071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.164,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.171,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429387","spectrum_index":18072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429388","spectrum_index":18073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429390","spectrum_index":18074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholesterol","exact_mass":386.354,"inchikey":"HVYWMOMLDIMFJA-DPAQBDIFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.361,"smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C","spectrum_id":"CCMSLIB00017429391","spectrum_index":18075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429393","spectrum_index":18076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a_2-amino-2-methyl-1-propanol","exact_mass":447.373,"inchikey":"NFNOTKCPICFZHX-CUYCEIPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.38,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429398","spectrum_index":18077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a_2-butene-1,4-diol","exact_mass":446.342,"inchikey":"RNXNKBVWIKGQBM-WQKHHYSQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.349,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429399","spectrum_index":18078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017429401","spectrum_index":18079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.057,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.064,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429402","spectrum_index":18080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.164,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.171,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429404","spectrum_index":18081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.176,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.183,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429407","spectrum_index":18082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429408","spectrum_index":18083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dehydro-cholic-acid_1,2-butanediol","exact_mass":462.331,"inchikey":"JVCWPDHNHIGMTK-GULKJXAZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.338,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C","spectrum_id":"CCMSLIB00017429409","spectrum_index":18084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dehydro-cholic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":530.322,"inchikey":"VVJYOAGLHUMRNP-RYHLUUFMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.329,"smiles":"COC(=C/CC=O)/C(=C/O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C","spectrum_id":"CCMSLIB00017429410","spectrum_index":18085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dehydro-cholic-acid_(R)-(-)-methyl mandelate","exact_mass":538.328,"inchikey":"NWMPCLFGJMRRBU-NOCTZCCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.335,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017429411","spectrum_index":18086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dehydro-cholic-acid_tetraethylene glycol","exact_mass":566.383,"inchikey":"SRFBVTXFGBBLKR-SUAKZTPVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.39,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C","spectrum_id":"CCMSLIB00017429412","spectrum_index":18087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dehydro-cholic-acid_D-Mannitol","exact_mass":554.335,"inchikey":"OBIHMDTYFRWHQR-LYVOSUCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.342,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C","spectrum_id":"CCMSLIB00017429414","spectrum_index":18088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.048,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017429417","spectrum_index":18089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429418","spectrum_index":18090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.163,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429420","spectrum_index":18091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429421","spectrum_index":18092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429423","spectrum_index":18093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"12a_1,2,6-trihydroxyhexane","exact_mass":492.39,"inchikey":"RNVRITILMINHDM-VLZBZXRVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.397,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429427","spectrum_index":18094},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"12a_chimyl alcohol","exact_mass":450.328,"inchikey":"WNKBGASYGMQLMV-IPUUUASASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.885,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429429","spectrum_index":18095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"12a_chimyl alcohol","exact_mass":450.328,"inchikey":"WNKBGASYGMQLMV-IPUUUASASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.335,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429430","spectrum_index":18096},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"12a_D(+)-galactose","exact_mass":538.356,"inchikey":"MXADNBIXNIZFSS-UIRNTFBZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.337,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429431","spectrum_index":18097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"12a_D(+)-galactose","exact_mass":538.356,"inchikey":"MXADNBIXNIZFSS-UIRNTFBZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.363,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429433","spectrum_index":18098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"12a_bisphenol A","exact_mass":586.4,"inchikey":"UDSCORJJUWICJJ-ZSAISYQJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.407,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429436","spectrum_index":18099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.049,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.056,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429442","spectrum_index":18100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-hydroxylithocholic-acid_2-heptanol","exact_mass":474.398,"inchikey":"UWXZMMPNOCYNLB-BAESUHJQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.405,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429443","spectrum_index":18101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a-hydroxylithocholic-acid_dl-2-octanol","exact_mass":488.424,"inchikey":"CLZSKUYOYYWEDH-ZLYDIKFJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.431,"smiles":"CCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429444","spectrum_index":18102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.066,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.073,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017429446","spectrum_index":18103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-methyl-3-buten-2-ol","exact_mass":474.336,"inchikey":"RGRTYNRROMQBLJ-UIYOMGJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.343,"smiles":"C=CC(C)(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429447","spectrum_index":18104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_farnesol","exact_mass":610.46,"inchikey":"CYLNDMDCZMSTBM-BFVJHGLVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.467,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429450","spectrum_index":18105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_3-methyl-2-butanol","exact_mass":476.35,"inchikey":"NHHGGMFSLITSLS-LDONNGNLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.357,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429453","spectrum_index":18106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429455","spectrum_index":18107},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2-butanediol","exact_mass":478.33,"inchikey":"JZKHEPSLZHTIHZ-XPUUEOOXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.311,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429457","spectrum_index":18108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2-butanediol","exact_mass":478.329,"inchikey":"JZKHEPSLZHTIHZ-XPUUEOOXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429459","spectrum_index":18109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2-butanediol","exact_mass":478.329,"inchikey":"KACDBRCUSNMTPP-IARLFSMRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429462","spectrum_index":18110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-methyl-3-pentanol","exact_mass":490.365,"inchikey":"WDPUNGGWZAMMON-NFUYAAKCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.372,"smiles":"CCC(OC(=O)CC[C@@H](C)[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(=O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017429463","spectrum_index":18111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_5-nonanol","exact_mass":532.411,"inchikey":"MPNFMTNAHJWEND-FLRCPEAFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.418,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429464","spectrum_index":18112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-heptanol","exact_mass":504.381,"inchikey":"XUHIURXLCKAUEG-PKZHOPPWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.388,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429466","spectrum_index":18113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_dl-2-octanol","exact_mass":518.396,"inchikey":"JEKASLITBVKULJ-IZXDFHRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.403,"smiles":"CCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429469","spectrum_index":18114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-decanol","exact_mass":546.426,"inchikey":"OKCSFBSGXTYRRZ-CBXWLCHGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.433,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429470","spectrum_index":18115},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_chimyl alcohol","exact_mass":704.561,"inchikey":"PTWNIFMYDGHJFI-WETDOQHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":668.542,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429471","spectrum_index":18116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_chimyl alcohol","exact_mass":704.561,"inchikey":"PTWNIFMYDGHJFI-WETDOQHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":705.568,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429472","spectrum_index":18117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_lauryl alcohol","exact_mass":574.458,"inchikey":"OEDSXGLHQCMZBU-DNBSBGPYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.465,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429475","spectrum_index":18118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_(S)-(+)-2-hexanol","exact_mass":490.365,"inchikey":"LTYIDYDAOHLHPU-PPJIQSSTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.372,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429480","spectrum_index":18119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-ethylphenol","exact_mass":510.333,"inchikey":"JRMJOGLPYQVIBD-BZNUTIQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.34,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429481","spectrum_index":18120},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_(R)-(-)-methyl mandelate","exact_mass":420.292,"inchikey":"LGWDBNNCYKGKFM-DFAIRORGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.273,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429484","spectrum_index":18121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_methyl 4-hydroxyphenylacetate","exact_mass":420.29,"inchikey":"LGWDBNNCYKGKFM-DFAIRORGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.297,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429486","spectrum_index":18122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_methyl 4-hydroxyphenylacetate","exact_mass":554.323,"inchikey":"LTFWNYCYLIMZLF-SGHHJJQPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.33,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017429489","spectrum_index":18123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_(R)-(-)-methyl mandelate","exact_mass":540.307,"inchikey":"GKKUYSPFHPZFKX-NSOCBJCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.314,"smiles":"C[C@H](CCC(=O)OC(=O)[C@H](O)c1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429492","spectrum_index":18124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-amino-2-methyl-1-propanol","exact_mass":477.345,"inchikey":"NBGLXPRCQPIGIZ-JVAUWGFBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.352,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429493","spectrum_index":18125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2,6-trihydroxyhexane","exact_mass":522.354,"inchikey":"RHEOOVVEXAWZNC-QLWKDAKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.361,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429494","spectrum_index":18126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-butene-1,4-diol","exact_mass":476.314,"inchikey":"XHOHEGOHPQWAAZ-QVRKFBGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.321,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429496","spectrum_index":18127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2,6-trihydroxyhexane","exact_mass":522.354,"inchikey":"BMXFUYFFLWXSDM-QLWKDAKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.361,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429500","spectrum_index":18128},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,3-propanediol","exact_mass":464.314,"inchikey":"FADRUDGCUMOSAD-USDKYCQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.295,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429503","spectrum_index":18129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,3-propanediol","exact_mass":464.314,"inchikey":"FADRUDGCUMOSAD-USDKYCQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.321,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429505","spectrum_index":18130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":450.298,"inchikey":"WFSMMEZFGMSEMB-GYPHWSFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.306,"smiles":"C[C@H](CCC(=O)OCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429508","spectrum_index":18131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":582.376,"inchikey":"IEBDKKIXBKDUHV-VIDFLOSFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.383,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429511","spectrum_index":18132},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D-Mannitol","exact_mass":570.339,"inchikey":"AEPMDGQSTWJRFV-IOMIDJKZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.32,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429515","spectrum_index":18133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D-Mannitol","exact_mass":570.339,"inchikey":"AEPMDGQSTWJRFV-IOMIDJKZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.346,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429517","spectrum_index":18134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_kojic acid","exact_mass":530.286,"inchikey":"SBWVUTHVFGCGJN-AVADFBKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.293,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429521","spectrum_index":18135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_benzyl alcohol","exact_mass":496.317,"inchikey":"AJKBMYHBOAUKCD-NVHREJONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.324,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429522","spectrum_index":18136},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D(+)-galactose","exact_mass":568.323,"inchikey":"KIZCPHVQWDIKMF-PXLFCBFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.304,"smiles":"C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429523","spectrum_index":18137},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D(-)-Fructose","exact_mass":568.323,"inchikey":"KCJHBEPAOCMEEC-LOTVRMBQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.304,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429525","spectrum_index":18138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_bisphenol A","exact_mass":616.376,"inchikey":"FBPQGTZUDDRULX-MVHZYYCESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.383,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429527","spectrum_index":18139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_catechol","exact_mass":498.297,"inchikey":"RRTRYDYABURUEE-MBUDFKGGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.304,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017429531","spectrum_index":18140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.06,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.067,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429533","spectrum_index":18141},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k","exact_mass":406.278,"inchikey":"MIHNUBCEFJLAGN-DMMBONCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.259,"smiles":"O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017429534","spectrum_index":18142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-DMMBONCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.283,"smiles":"O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017429536","spectrum_index":18143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23-cholic acid_chimyl alcohol","exact_mass":468.307,"inchikey":"RHLUHCZCYYMXCQ-MJWKQAQBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.314,"smiles":"C[C@H](CC(=O)OC[C@@H](O)CO)[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","spectrum_id":"CCMSLIB00017429540","spectrum_index":18144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.039,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.046,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017429541","spectrum_index":18145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429543","spectrum_index":18146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-cresol","exact_mass":108.058,"inchikey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017429545","spectrum_index":18147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017429546","spectrum_index":18148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429547","spectrum_index":18149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.163,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429548","spectrum_index":18150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.027,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.034,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017429549","spectrum_index":18151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.21,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429550","spectrum_index":18152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429552","spectrum_index":18153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_cinchonine","exact_mass":668.455,"inchikey":"QSFXBCQZDDEYLK-RLVGBWLFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.462,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017429553","spectrum_index":18154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_farnesol","exact_mass":596.479,"inchikey":"XETQTBZRUXASJJ-GNJSDFAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.486,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429554","spectrum_index":18155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429558","spectrum_index":18156},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2-butanediol","exact_mass":464.35,"inchikey":"RAQAUSGTONVXCM-VLIIMAHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.331,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429559","spectrum_index":18157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2-butanediol","exact_mass":464.35,"inchikey":"RAQAUSGTONVXCM-VLIIMAHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.357,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429561","spectrum_index":18158},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-methyl-3-pentanol","exact_mass":476.386,"inchikey":"GCWTUVLQJNEMQZ-IKQGOEKFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.367,"smiles":"CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017429563","spectrum_index":18159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-methyl-3-pentanol","exact_mass":476.386,"inchikey":"GCWTUVLQJNEMQZ-IKQGOEKFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.393,"smiles":"CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017429565","spectrum_index":18160},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-heptanol","exact_mass":490.402,"inchikey":"HMAVBWOUXNVPAJ-NUCKJKKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.383,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429567","spectrum_index":18161},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_dl-2-octanol","exact_mass":504.417,"inchikey":"KUXNFJDQEQILSF-AXNBMPBPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.398,"smiles":"CCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429571","spectrum_index":18162},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_(S)-(-)-2-methyl-1-butanol","exact_mass":462.37,"inchikey":"WJVJXBHSSOCJEN-SYOHPJAASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.351,"smiles":"CC[C@H](C)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429572","spectrum_index":18163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_(S)-(-)-2-methyl-1-butanol","exact_mass":462.37,"inchikey":"WJVJXBHSSOCJEN-SYOHPJAASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.377,"smiles":"CC[C@H](C)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429574","spectrum_index":18164},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-ethylphenol","exact_mass":496.355,"inchikey":"FTILDQKJSKFQSY-AHXXUNFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.336,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429575","spectrum_index":18165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-ethylphenol","exact_mass":496.355,"inchikey":"FTILDQKJSKFQSY-AHXXUNFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.362,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429577","spectrum_index":18166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_methyl 4-hydroxyphenylacetate","exact_mass":406.308,"inchikey":"ZHUOOEGSSFNTNP-JMKDMENQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.315,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429580","spectrum_index":18167},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_methyl 4-hydroxyphenylacetate","exact_mass":540.345,"inchikey":"ISULEKCXAHGCKA-SCFFEKJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.326,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017429582","spectrum_index":18168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_methyl 4-hydroxyphenylacetate","exact_mass":540.345,"inchikey":"ISULEKCXAHGCKA-SCFFEKJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.352,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017429584","spectrum_index":18169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_(R)-(-)-methyl mandelate","exact_mass":540.354,"inchikey":"ONEKPRSHSYQYQO-DHWMTBMASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.361,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017429587","spectrum_index":18170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_chenodeoxycholic acid","exact_mass":766.575,"inchikey":"CFLMKSATCSSDCC-BZJXORJWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":767.582,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7CC[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429588","spectrum_index":18171},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"CHQOZXWUHOXAOF-MRMAEQTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.326,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429591","spectrum_index":18172},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"CHQOZXWUHOXAOF-MRMAEQTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429592","spectrum_index":18173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"CHQOZXWUHOXAOF-MRMAEQTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.352,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429594","spectrum_index":18174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-amino-2-methyl-1-propanol","exact_mass":463.365,"inchikey":"UZNWKOFIVOWMHH-YCHOJBIXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.372,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429598","spectrum_index":18175},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-butene-1,4-diol","exact_mass":462.335,"inchikey":"BYDUSYQNTZPZDN-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.316,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429600","spectrum_index":18176},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-butene-1,4-diol","exact_mass":462.335,"inchikey":"BYDUSYQNTZPZDN-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.892,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429601","spectrum_index":18177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2,6-trihydroxyhexane","exact_mass":508.376,"inchikey":"FQMJJQVCKZGUIG-GUERFBEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.383,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429602","spectrum_index":18178},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,3-propanediol","exact_mass":450.335,"inchikey":"OSVYQXUNCDBBBR-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.316,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429603","spectrum_index":18179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,3-propanediol","exact_mass":450.335,"inchikey":"OSVYQXUNCDBBBR-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.342,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429605","spectrum_index":18180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_tetraethylene glycol","exact_mass":568.398,"inchikey":"OIBGFCISDQCCST-NKTABIPISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.405,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429608","spectrum_index":18181},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D-Mannitol","exact_mass":556.361,"inchikey":"HFQJPGZYIKKHKX-GGTFZFKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.342,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429610","spectrum_index":18182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D-Mannitol","exact_mass":556.361,"inchikey":"HFQJPGZYIKKHKX-GGTFZFKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.368,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429612","spectrum_index":18183},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(+)-galactose","exact_mass":554.345,"inchikey":"WGGLOETUVNUGBC-KWKNTLQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.327,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429613","spectrum_index":18184},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(+)-galactose","exact_mass":554.345,"inchikey":"WGGLOETUVNUGBC-KWKNTLQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429614","spectrum_index":18185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(+)-galactose","exact_mass":554.345,"inchikey":"WGGLOETUVNUGBC-KWKNTLQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.352,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429616","spectrum_index":18186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_kojic acid","exact_mass":516.308,"inchikey":"HOXJAAICJLGJPE-ARFZLCBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.315,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429617","spectrum_index":18187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_benzyl alcohol","exact_mass":482.337,"inchikey":"YPVJNCSIDBHSNW-ZZLQJFCYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.344,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429618","spectrum_index":18188},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D-Mannitol","exact_mass":556.361,"inchikey":"BMYQVSSWCBZLPI-GGTFZFKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.342,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429619","spectrum_index":18189},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_bisphenol A","exact_mass":602.396,"inchikey":"PMONHLNCBIYGRX-FDNRZGQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.377,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429621","spectrum_index":18190},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_hydroquinone","exact_mass":484.318,"inchikey":"PUAXEAVBGJBIJC-XNVNKXCGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.299,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429623","spectrum_index":18191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_hydroquinone","exact_mass":484.318,"inchikey":"PUAXEAVBGJBIJC-XNVNKXCGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.325,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429625","spectrum_index":18192},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_estrone","exact_mass":644.442,"inchikey":"PLZYNEIMRWHJPP-IMYDZQNZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.423,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017429627","spectrum_index":18193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017429632","spectrum_index":18194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429633","spectrum_index":18195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429635","spectrum_index":18196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.026,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.033,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017429636","spectrum_index":18197},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic acid","exact_mass":392.291,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.272,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017429637","spectrum_index":18198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic acid","exact_mass":392.291,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.298,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017429639","spectrum_index":18199},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA","exact_mass":392.292,"inchikey":"KXGVEGMKQFWNSR-LLQZFEROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.273,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1","spectrum_id":"CCMSLIB00017429641","spectrum_index":18200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA","exact_mass":392.292,"inchikey":"KXGVEGMKQFWNSR-LLQZFEROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.299,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1","spectrum_id":"CCMSLIB00017429643","spectrum_index":18201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429644","spectrum_index":18202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429647","spectrum_index":18203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-methyl-3-buten-2-ol","exact_mass":458.34,"inchikey":"YFSHFCXOQUHWIL-IHFDZDLHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.347,"smiles":"C=CC(C)(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429648","spectrum_index":18204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_farnesol","exact_mass":594.466,"inchikey":"JDCGNFALGYKERV-BJUHBCJSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":595.473,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429651","spectrum_index":18205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_3-methyl-2-butanol","exact_mass":460.355,"inchikey":"YHZHFZZUILTOMM-WYKBUIGDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.362,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429654","spectrum_index":18206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429656","spectrum_index":18207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1,2-butanediol","exact_mass":462.335,"inchikey":"IZKDLDIKFICKIR-JKSITZCVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.342,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429660","spectrum_index":18208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-methyl-3-pentanol","exact_mass":474.371,"inchikey":"QJNOVNOUKNGHAY-YOKNADBYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.379,"smiles":"CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017429662","spectrum_index":18209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_5-nonanol","exact_mass":516.418,"inchikey":"AMPLEYZEOQHHBM-RRRJSNIZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.425,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429663","spectrum_index":18210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_dl-2-octanol","exact_mass":502.402,"inchikey":"JFSNDPQTRKSIBQ-BUDWGVDHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.409,"smiles":"CCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429666","spectrum_index":18211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-deccen-1-ol","exact_mass":528.418,"inchikey":"VCGQOZVPOJUPOI-ZUDBHYMQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.425,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429667","spectrum_index":18212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1-hepatanol","exact_mass":488.387,"inchikey":"ZHAANJOXAVFKPZ-RORUDZPBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.393,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429668","spectrum_index":18213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-ethylphenol","exact_mass":494.34,"inchikey":"MELYGTPNAWOZRL-YUSNTVFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.347,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429671","spectrum_index":18214},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":404.293,"inchikey":"BNXKKGNFJUFIND-BXVWHTCBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.274,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429674","spectrum_index":18215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":404.292,"inchikey":"BNXKKGNFJUFIND-BXVWHTCBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.299,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429676","spectrum_index":18216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_(R)-(-)-methyl mandelate","exact_mass":538.33,"inchikey":"QRTPWTXRHOYMOG-CWSFGBLOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.337,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017429679","spectrum_index":18217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-amino-2-methyl-1-propanol","exact_mass":461.35,"inchikey":"KPOWIELEWNRGNT-XBBAIHCVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.357,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429681","spectrum_index":18218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_2-butene-1,4-diol","exact_mass":460.319,"inchikey":"XXKRENVZUDZNJM-CUYCEIPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.326,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429683","spectrum_index":18219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1,2,6-trihydroxyhexane","exact_mass":506.361,"inchikey":"BDKPGEZOWRMFSG-QXTKDRTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.368,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429687","spectrum_index":18220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1,8-Octanediol","exact_mass":518.391,"inchikey":"VJQAFZATNWOOAV-PSHFJSLNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.398,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429689","spectrum_index":18221},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1,3-propanediol","exact_mass":448.319,"inchikey":"SNRIJCPQQNPFTI-RMXYKXGFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.3,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429690","spectrum_index":18222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_1,3-propanediol","exact_mass":448.319,"inchikey":"SNRIJCPQQNPFTI-RMXYKXGFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.326,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429692","spectrum_index":18223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_tetraethylene glycol","exact_mass":566.383,"inchikey":"HGBFVYYQNHNBOT-PSHFJSLNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.39,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429693","spectrum_index":18224},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_D(-)-Fructose","exact_mass":552.33,"inchikey":"JLPNKKDTFUXAEB-BRYBICAKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.311,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429696","spectrum_index":18225},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_D(-)-Fructose","exact_mass":552.33,"inchikey":"JLPNKKDTFUXAEB-BRYBICAKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.887,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429697","spectrum_index":18226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_D-Mannitol","exact_mass":554.346,"inchikey":"PIZSXZDEEAYMHE-UPEWICONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.353,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429701","spectrum_index":18227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_kojic acid","exact_mass":514.294,"inchikey":"FZIYBYOOSKCIBO-WSBRXCPFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.301,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429704","spectrum_index":18228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_benzyl alcohol","exact_mass":480.324,"inchikey":"PQSAFBMHZQVURO-HGONFWIOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.331,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429705","spectrum_index":18229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k_hydroquinone","exact_mass":482.303,"inchikey":"BSQDBQKIYSGJHA-YWEMQPBASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.31,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017429707","spectrum_index":18230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429709","spectrum_index":18231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429711","spectrum_index":18232},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k","exact_mass":390.277,"inchikey":"CVNYHSDFZXHMMJ-VPUMZWJWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.258,"smiles":"O[C@@H](C[C@@](CC[C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017429712","spectrum_index":18233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12k","exact_mass":390.277,"inchikey":"CVNYHSDFZXHMMJ-VPUMZWJWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.284,"smiles":"O[C@@H](C[C@@](CC[C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017429714","spectrum_index":18234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429715","spectrum_index":18235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429717","spectrum_index":18236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_farnesol","exact_mass":612.476,"inchikey":"OCWSXSDYCJXNAF-FKVOKLDKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.483,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429718","spectrum_index":18237},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2,3-butanediol","exact_mass":480.344,"inchikey":"FCMKTNMQGVJRDR-KCGANGGXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.325,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429720","spectrum_index":18238},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2,3-butanediol","exact_mass":480.344,"inchikey":"FCMKTNMQGVJRDR-KCGANGGXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.901,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429721","spectrum_index":18239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2,3-butanediol","exact_mass":480.344,"inchikey":"FCMKTNMQGVJRDR-KCGANGGXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.351,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429723","spectrum_index":18240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-methyl-3-pentanol","exact_mass":492.387,"inchikey":"KXMWRDVSSIVSBT-ZSTRWVLQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.394,"smiles":"CCC(OC(=O)CC[C@@H](C)[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)C(C)C","spectrum_id":"CCMSLIB00017429726","spectrum_index":18241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-heptanol","exact_mass":506.392,"inchikey":"DHKLPUXMRSCSRV-SJKDWOOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.399,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429728","spectrum_index":18242},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-dodecanol","exact_mass":576.469,"inchikey":"AJQDQPOIQYPSBI-OOJZVFCYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":540.45,"smiles":"CCCCCCCCCCC(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429730","spectrum_index":18243},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-dodecanol","exact_mass":576.469,"inchikey":"AJQDQPOIQYPSBI-OOJZVFCYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.026,"smiles":"CCCCCCCCCCC(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429731","spectrum_index":18244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-dodecanol","exact_mass":576.469,"inchikey":"AJQDQPOIQYPSBI-OOJZVFCYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.476,"smiles":"CCCCCCCCCCC(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429733","spectrum_index":18245},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1-pentanol","exact_mass":478.361,"inchikey":"JEZSJOXKNNFGKK-KCXQMZAJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.918,"smiles":"CCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429735","spectrum_index":18246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1-pentanol","exact_mass":478.361,"inchikey":"JEZSJOXKNNFGKK-KCXQMZAJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.368,"smiles":"CCCCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429737","spectrum_index":18247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_(S)-(+)-2-hexanol","exact_mass":492.386,"inchikey":"VYZDIMDXKZARMM-WQULEWODSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.393,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429739","spectrum_index":18248},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-ethylphenol","exact_mass":512.345,"inchikey":"BXUFFBFBPXMIFQ-IVLPRKQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.326,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429740","spectrum_index":18249},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-ethylphenol","exact_mass":512.345,"inchikey":"BXUFFBFBPXMIFQ-IVLPRKQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.902,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429741","spectrum_index":18250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_(R)-(-)-methyl mandelate","exact_mass":422.302,"inchikey":"DLYVTEULDNMQAR-GVFWELEYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.309,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017429743","spectrum_index":18251},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_(R)-(-)-methyl mandelate","exact_mass":556.334,"inchikey":"QUHBUGREWSCNOM-JBCDWJPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.316,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[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)c1ccccc1","spectrum_id":"CCMSLIB00017429746","spectrum_index":18252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_(R)-(-)-methyl mandelate","exact_mass":556.335,"inchikey":"QUHBUGREWSCNOM-JBCDWJPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.342,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[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)c1ccccc1","spectrum_id":"CCMSLIB00017429748","spectrum_index":18253},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.336,"inchikey":"ZEYZULDGDOGHBW-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.317,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429750","spectrum_index":18254},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.336,"inchikey":"ZEYZULDGDOGHBW-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.893,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429751","spectrum_index":18255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.336,"inchikey":"ZEYZULDGDOGHBW-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.343,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429753","spectrum_index":18256},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-amino-2-methyl-1-propanol","exact_mass":479.357,"inchikey":"TXFHOGSJIZXREA-WBAZALSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.338,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017429756","spectrum_index":18257},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-amino-2-methyl-1-propanol","exact_mass":479.357,"inchikey":"TXFHOGSJIZXREA-WBAZALSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":424.914,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017429757","spectrum_index":18258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-amino-2-methyl-1-propanol","exact_mass":479.356,"inchikey":"TXFHOGSJIZXREA-WBAZALSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.363,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017429759","spectrum_index":18259},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.367,"inchikey":"ILQJYQSFJVZONN-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.348,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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","spectrum_id":"CCMSLIB00017429761","spectrum_index":18260},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.367,"inchikey":"ILQJYQSFJVZONN-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.924,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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","spectrum_id":"CCMSLIB00017429762","spectrum_index":18261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.367,"inchikey":"ILQJYQSFJVZONN-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.374,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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","spectrum_id":"CCMSLIB00017429764","spectrum_index":18262},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-butene-1,4-diol","exact_mass":478.326,"inchikey":"SMUDFKUCOJKQAL-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.307,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017429765","spectrum_index":18263},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.366,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.347,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429768","spectrum_index":18264},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.366,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.923,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429769","spectrum_index":18265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.366,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.373,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017429771","spectrum_index":18266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,3-propanediol","exact_mass":466.325,"inchikey":"PNRQHDNKKUNJAY-JPMHHYLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.332,"smiles":"C[C@H](CCC(=O)OCCCO)[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","spectrum_id":"CCMSLIB00017429772","spectrum_index":18267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_tetraethylene glycol","exact_mass":584.39,"inchikey":"ZZXXFFPNAKGVPL-NURGHTNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.397,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017429774","spectrum_index":18268},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D-Mannitol","exact_mass":572.353,"inchikey":"XQVYCMYBNRTKCR-JJPMMENKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.334,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429776","spectrum_index":18269},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D-Mannitol","exact_mass":572.353,"inchikey":"XQVYCMYBNRTKCR-JJPMMENKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.91,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429777","spectrum_index":18270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D-Mannitol","exact_mass":572.353,"inchikey":"XQVYCMYBNRTKCR-JJPMMENKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.36,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429779","spectrum_index":18271},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_benzyl alcohol","exact_mass":498.33,"inchikey":"FPYOLKTYFHLRKO-WYRVJTLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.887,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017429782","spectrum_index":18272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_benzyl alcohol","exact_mass":498.327,"inchikey":"FPYOLKTYFHLRKO-WYRVJTLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.334,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017429783","spectrum_index":18273},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D-Mannitol","exact_mass":572.352,"inchikey":"SZFIJTYHTAGETM-JJPMMENKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.333,"smiles":"C[C@H](CCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429786","spectrum_index":18274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D-Mannitol","exact_mass":572.352,"inchikey":"SZFIJTYHTAGETM-JJPMMENKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.359,"smiles":"C[C@H](CCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429788","spectrum_index":18275},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.335,"inchikey":"MFKXKINFPJTBEA-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.316,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429789","spectrum_index":18276},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.335,"inchikey":"MFKXKINFPJTBEA-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.892,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429790","spectrum_index":18277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.335,"inchikey":"MFKXKINFPJTBEA-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.342,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017429792","spectrum_index":18278},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(+)-galactose","exact_mass":570.338,"inchikey":"RPGSBIBWQJFQCO-JEPPQUCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.319,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=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","spectrum_id":"CCMSLIB00017429794","spectrum_index":18279},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(+)-galactose","exact_mass":570.334,"inchikey":"RPGSBIBWQJFQCO-JEPPQUCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.891,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=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","spectrum_id":"CCMSLIB00017429795","spectrum_index":18280},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_bisphenol A","exact_mass":618.392,"inchikey":"CBKMMRPESCCXFV-YMGZSGLZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.373,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017429798","spectrum_index":18281},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_bisphenol A","exact_mass":618.392,"inchikey":"CBKMMRPESCCXFV-YMGZSGLZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.949,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017429799","spectrum_index":18282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-hydroxy-4-methoxybenzaldehyde","exact_mass":528.303,"inchikey":"SALXMXDLILLSQN-ICDIIFLTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.31,"smiles":"C[C@H](CCC(=O)Oc1ccc(C=O)c(O)c1)[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","spectrum_id":"CCMSLIB00017429804","spectrum_index":18283},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_catechol","exact_mass":500.31,"inchikey":"OICGMMPTRGKRHE-WSTRSDTGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.291,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017429806","spectrum_index":18284},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_catechol","exact_mass":500.31,"inchikey":"OICGMMPTRGKRHE-WSTRSDTGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.867,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017429807","spectrum_index":18285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_cinchonine","exact_mass":654.433,"inchikey":"RIDXZABGDLCKHJ-IZJXDIIJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":655.44,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017429811","spectrum_index":18286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_2,3-butanediol","exact_mass":450.333,"inchikey":"LVFJANAMCQTFNV-XZUFQSCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.34,"smiles":"CC(O)C(C)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429812","spectrum_index":18287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":392.284,"inchikey":"WTAVEKBGEXLMTO-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.291,"smiles":"COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429814","spectrum_index":18288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_methyl 4-hydroxyphenylacetate","exact_mass":526.328,"inchikey":"CJNMXSHBWZEHCE-RIFROMRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.335,"smiles":"COC(=O)Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017429817","spectrum_index":18289},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_syringaldehyde","exact_mass":528.319,"inchikey":"NWLLCGSXHJXEAQ-YTHCZDFMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.3,"smiles":"COc1cc(C=O)cc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1O","spectrum_id":"CCMSLIB00017429821","spectrum_index":18290},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_D(-)-Fructose","exact_mass":540.328,"inchikey":"WCQRQXQYWZVZTQ-JKOXXQNWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.309,"smiles":"C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429824","spectrum_index":18291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_D(-)-Fructose","exact_mass":540.33,"inchikey":"WCQRQXQYWZVZTQ-JKOXXQNWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.337,"smiles":"C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429826","spectrum_index":18292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_2-amino-2-methyl-1-propanol","exact_mass":449.35,"inchikey":"HWOWGMJCYUCAGN-JTODNIPGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.357,"smiles":"C[C@H](CC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429829","spectrum_index":18293},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"MEPLRNRRXIMSDV-RCYRAFQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.342,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429832","spectrum_index":18294},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"MEPLRNRRXIMSDV-RCYRAFQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.917,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429833","spectrum_index":18295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"MEPLRNRRXIMSDV-RCYRAFQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.367,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429835","spectrum_index":18296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_1,8-Octanediol","exact_mass":506.387,"inchikey":"HWNJIMCFLZPIOT-SWNTUXKHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.394,"smiles":"C[C@H](CC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429837","spectrum_index":18297},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_tetraethylene glycol","exact_mass":422.298,"inchikey":"FROHOFSSUDKGKV-OXEKOAFDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.279,"smiles":"C[C@H](CC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429839","spectrum_index":18298},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_tetraethylene glycol","exact_mass":422.298,"inchikey":"FROHOFSSUDKGKV-OXEKOAFDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.855,"smiles":"C[C@H](CC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429840","spectrum_index":18299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_tetraethylene glycol","exact_mass":554.38,"inchikey":"VHKCLEIPFTYQKO-SWNTUXKHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.387,"smiles":"C[C@H](CC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429844","spectrum_index":18300},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_chimyl alcohol","exact_mass":452.312,"inchikey":"GRFUYWHWRUDCAX-GTRGNLJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.293,"smiles":"C[C@H](CC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429846","spectrum_index":18301},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_D-Mannitol","exact_mass":542.344,"inchikey":"LKFWZOSEJIOGAU-AIMUGDPQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.326,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429848","spectrum_index":18302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_D-Mannitol","exact_mass":542.344,"inchikey":"LKFWZOSEJIOGAU-AIMUGDPQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.351,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429850","spectrum_index":18303},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_bisphenol A","exact_mass":588.378,"inchikey":"RPPMUEVHODYROZ-VWTQPOESSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.359,"smiles":"C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429852","spectrum_index":18304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_estrone","exact_mass":630.431,"inchikey":"XCMMHIJIHNJXOT-RNLZTDPVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":631.438,"smiles":"C[C@H](CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429855","spectrum_index":18305},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_3-hydroxybenzaldehyde","exact_mass":482.303,"inchikey":"WTGCQFLIVQKYOJ-KPCJTRNQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.284,"smiles":"C[C@H](CC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429856","spectrum_index":18306},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_kojic acid","exact_mass":502.292,"inchikey":"CJTAEJMPVLHPJH-OCVZKHRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.273,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429857","spectrum_index":18307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_kojic acid","exact_mass":502.292,"inchikey":"CJTAEJMPVLHPJH-OCVZKHRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.299,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429859","spectrum_index":18308},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA_chenodeoxycholic acid","exact_mass":752.552,"inchikey":"MPIVGOKISSQXNM-JKAXXESXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":716.533,"smiles":"C[C@H](CCC(=O)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429860","spectrum_index":18309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"nor-CDCA","exact_mass":378.284,"inchikey":"QYYDXDSPYPOWRO-WIWKRTHFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.291,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017429864","spectrum_index":18310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholesterol","exact_mass":386.351,"inchikey":"HVYWMOMLDIMFJA-DPAQBDIFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.358,"smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C","spectrum_id":"CCMSLIB00017429865","spectrum_index":18311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429867","spectrum_index":18312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017429869","spectrum_index":18313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017429870","spectrum_index":18314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429871","spectrum_index":18315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429873","spectrum_index":18316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.116,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.123,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017429874","spectrum_index":18317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Me-Deoxycholic-acid","exact_mass":406.309,"inchikey":"ZHUOOEGSSFNTNP-JMKDMENQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.316,"smiles":"O[C@@H]1CC[C@@]2([C@]3(C[C@H](O)[C@@]4([C@H](CC[C@]4([C@@]3(CC[C@@]2(C1)[H])[H])[H])[C@@H](CCC(OC)=O)C)C)[H])C","spectrum_id":"CCMSLIB00017429876","spectrum_index":18318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429878","spectrum_index":18319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429880","spectrum_index":18320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_cinchonine","exact_mass":654.439,"inchikey":"RIDXZABGDLCKHJ-ZORLODOHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":655.446,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017429881","spectrum_index":18321},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_1,2,6-trihydroxyhexane","exact_mass":494.355,"inchikey":"MEPLRNRRXIMSDV-MXRTVKNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.336,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017429883","spectrum_index":18322},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_1,2,6-trihydroxyhexane","exact_mass":494.355,"inchikey":"MEPLRNRRXIMSDV-MXRTVKNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.912,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017429884","spectrum_index":18323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_1,2,6-trihydroxyhexane","exact_mass":494.355,"inchikey":"MEPLRNRRXIMSDV-MXRTVKNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.362,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017429886","spectrum_index":18324},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_tetraethylene glycol","exact_mass":554.377,"inchikey":"VHKCLEIPFTYQKO-QRGURNCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.358,"smiles":"C[C@H](CC(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017429890","spectrum_index":18325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_tetraethylene glycol","exact_mass":554.377,"inchikey":"VHKCLEIPFTYQKO-QRGURNCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.384,"smiles":"C[C@H](CC(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017429892","spectrum_index":18326},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_bisphenol A","exact_mass":588.377,"inchikey":"RPPMUEVHODYROZ-WKLHJFIISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.358,"smiles":"C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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":"CCMSLIB00017429897","spectrum_index":18327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_2-hydroxy-4-methoxybenzaldehyde","exact_mass":498.292,"inchikey":"NANWRELIDMJBBY-KPAPIBAHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.299,"smiles":"C[C@H](CC(=O)Oc1ccc(C=O)c(O)c1)[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":"CCMSLIB00017429901","spectrum_index":18328},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_kojic acid","exact_mass":502.287,"inchikey":"CJTAEJMPVLHPJH-HBNNKHRESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.268,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017429902","spectrum_index":18329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,7a-C23oic(OH)2_kojic acid","exact_mass":502.287,"inchikey":"CJTAEJMPVLHPJH-HBNNKHRESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.294,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017429904","spectrum_index":18330},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":526.329,"inchikey":"PUBZEDZERFNFQX-KIBXXBSQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.31,"smiles":"CC(=O)c1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1O","spectrum_id":"CCMSLIB00017429906","spectrum_index":18331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429909","spectrum_index":18332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":532.337,"inchikey":"SGLFJVUESJDNOP-XVCGOQIUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.344,"smiles":"COC(=C/CC=O)/C(=C/O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429911","spectrum_index":18333},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_syringaldehyde","exact_mass":542.324,"inchikey":"MVMQSUMWVOFSCX-JRQQHJSISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.305,"smiles":"COc1cc(C=O)cc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1O","spectrum_id":"CCMSLIB00017429912","spectrum_index":18334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_syringaldehyde","exact_mass":542.324,"inchikey":"MVMQSUMWVOFSCX-JRQQHJSISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.331,"smiles":"COc1cc(C=O)cc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1O","spectrum_id":"CCMSLIB00017429914","spectrum_index":18335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_syringaldehyde","exact_mass":556.339,"inchikey":"JYOKLWIPHKDBMT-MGFIWHBYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.346,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429916","spectrum_index":18336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_2-methyl-2-propanol","exact_mass":448.355,"inchikey":"UUNAJEAJCKMOKU-FMGXKLSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.362,"smiles":"C[C@H](CCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429917","spectrum_index":18337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_2-amino-2-methyl-1-propanol","exact_mass":463.366,"inchikey":"YTHBONLPIJZFQE-FMGXKLSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.373,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429918","spectrum_index":18338},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_1,3-propanediol","exact_mass":450.334,"inchikey":"JILWCJRSMZMNLK-SEMOXJDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.315,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429919","spectrum_index":18339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_1,3-propanediol","exact_mass":450.334,"inchikey":"JILWCJRSMZMNLK-SEMOXJDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.341,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429921","spectrum_index":18340},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_tetraethylene glycol","exact_mass":436.318,"inchikey":"ORNZHDIKGWXOSY-SSPLADLTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.299,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429924","spectrum_index":18341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_tetraethylene glycol","exact_mass":436.318,"inchikey":"ORNZHDIKGWXOSY-SSPLADLTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.325,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429926","spectrum_index":18342},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_benzyl alcohol","exact_mass":482.339,"inchikey":"UOBHRNGJHROPKX-ULZPYFSESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.32,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429929","spectrum_index":18343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_benzyl alcohol","exact_mass":482.339,"inchikey":"UOBHRNGJHROPKX-ULZPYFSESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.346,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429931","spectrum_index":18344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_2-hydroxy-4-methoxybenzaldehyde","exact_mass":512.311,"inchikey":"ATQBNJWWUVHZSK-WEDIWSJXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.318,"smiles":"C[C@H](CCC(=O)Oc1ccc(C=O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429933","spectrum_index":18345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017429934","spectrum_index":18346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429935","spectrum_index":18347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429936","spectrum_index":18348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.115,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.122,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017429937","spectrum_index":18349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA","exact_mass":392.292,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.299,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017429938","spectrum_index":18350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429939","spectrum_index":18351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017429940","spectrum_index":18352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_cinchonine","exact_mass":668.458,"inchikey":"UIPAQLMDWSXNEI-KEMFTGQMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.465,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017429941","spectrum_index":18353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017429943","spectrum_index":18354},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_methyl 4-hydroxyphenylacetate","exact_mass":540.345,"inchikey":"QNNFKMMZMNTDMK-NMTKVJHASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.326,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017429945","spectrum_index":18355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_methyl 4-hydroxyphenylacetate","exact_mass":540.345,"inchikey":"QNNFKMMZMNTDMK-NMTKVJHASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.352,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017429947","spectrum_index":18356},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D(-)-Fructose","exact_mass":554.346,"inchikey":"KGVGDPTVFXSKIN-QAUSXVMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.327,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429950","spectrum_index":18357},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D(-)-Fructose","exact_mass":554.346,"inchikey":"KGVGDPTVFXSKIN-QAUSXVMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.903,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429951","spectrum_index":18358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D(-)-Fructose","exact_mass":554.346,"inchikey":"KGVGDPTVFXSKIN-QAUSXVMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.353,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429953","spectrum_index":18359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_2-amino-2-methyl-1-propanol","exact_mass":463.366,"inchikey":"LTMVEDYAMVRGMV-JTCYUUAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.374,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429957","spectrum_index":18360},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_1,2,6-trihydroxyhexane","exact_mass":508.377,"inchikey":"UQGPIVBECQHJNW-LSFYDPCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.359,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429958","spectrum_index":18361},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_1,2,6-trihydroxyhexane","exact_mass":508.377,"inchikey":"UQGPIVBECQHJNW-LSFYDPCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.934,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429959","spectrum_index":18362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_1,2,6-trihydroxyhexane","exact_mass":508.377,"inchikey":"UQGPIVBECQHJNW-LSFYDPCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.384,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429961","spectrum_index":18363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_2-butene-1,4-diol","exact_mass":462.335,"inchikey":"LNBYGZZGPFHFSV-FRMDOINRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.342,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429964","spectrum_index":18364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_1,8-Octanediol","exact_mass":520.405,"inchikey":"GREUGUDXFLGVRA-RWPMYCFVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.412,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429965","spectrum_index":18365},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_tetraethylene glycol","exact_mass":524.372,"inchikey":"CVVWATHFIBZMII-RLXCTFRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.353,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429966","spectrum_index":18366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_tetraethylene glycol","exact_mass":524.372,"inchikey":"CVVWATHFIBZMII-RLXCTFRUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.379,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429968","spectrum_index":18367},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_tetraethylene glycol","exact_mass":568.398,"inchikey":"XPIUVHHTRITRRF-RWPMYCFVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.379,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429971","spectrum_index":18368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_tetraethylene glycol","exact_mass":568.399,"inchikey":"XPIUVHHTRITRRF-RWPMYCFVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.406,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429973","spectrum_index":18369},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"JFVNCAQMLBDFMZ-GUVYQJKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429976","spectrum_index":18370},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D-Mannitol","exact_mass":556.362,"inchikey":"WZYNIIWBTSOIJZ-QHBMNIORSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.343,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429977","spectrum_index":18371},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D-Mannitol","exact_mass":556.362,"inchikey":"WZYNIIWBTSOIJZ-QHBMNIORSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.919,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429978","spectrum_index":18372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D-Mannitol","exact_mass":556.362,"inchikey":"WZYNIIWBTSOIJZ-QHBMNIORSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.369,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429979","spectrum_index":18373},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D-Mannitol","exact_mass":556.363,"inchikey":"PAWBZKZREJUOAU-QHBMNIORSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.344,"smiles":"C[C@H](CCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429981","spectrum_index":18374},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_chenodeoxycholic acid","exact_mass":766.574,"inchikey":"ANKJVUACPWBNDD-GMLSZWJOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":730.555,"smiles":"C[C@H](CCC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429982","spectrum_index":18375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_chenodeoxycholic acid","exact_mass":766.574,"inchikey":"ANKJVUACPWBNDD-GMLSZWJOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":767.581,"smiles":"C[C@H](CCC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429984","spectrum_index":18376},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D(+)-galactose","exact_mass":554.345,"inchikey":"JCMCRWGGHQMGIS-MKIXHLQUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.326,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429986","spectrum_index":18377},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D(+)-galactose","exact_mass":554.345,"inchikey":"JCMCRWGGHQMGIS-MKIXHLQUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429987","spectrum_index":18378},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_D(+)-galactose","exact_mass":554.345,"inchikey":"JCMCRWGGHQMGIS-MKIXHLQUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.352,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429989","spectrum_index":18379},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_bisphenol A","exact_mass":602.396,"inchikey":"TVUMDDGJRMMIQB-PYDRCSCVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.377,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429990","spectrum_index":18380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HDCA_bisphenol A","exact_mass":602.396,"inchikey":"TVUMDDGJRMMIQB-PYDRCSCVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.403,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017429992","spectrum_index":18381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":172.074,"inchikey":"RQJZUUPDEMMVDL-MTCKZIEXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.081,"smiles":"O=CC/C=C(OC)\\C(OC)=C\\O","spectrum_id":"CCMSLIB00017429995","spectrum_index":18382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017429996","spectrum_index":18383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017429997","spectrum_index":18384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017429999","spectrum_index":18385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.027,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.034,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017430000","spectrum_index":18386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430001","spectrum_index":18387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430004","spectrum_index":18388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_cinchonine","exact_mass":668.461,"inchikey":"QSFXBCQZDDEYLK-SGYNHTNQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.468,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430005","spectrum_index":18389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_3-methyl-2-buten-1-ol","exact_mass":460.354,"inchikey":"BKMUFSTYRHRIHY-ZMDSFIKHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.361,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430006","spectrum_index":18390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_2,3-butanediol","exact_mass":464.347,"inchikey":"OGUHDRSQUVXNRQ-BKQRQNSSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.354,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430007","spectrum_index":18391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_methyl 4-hydroxyphenylacetate","exact_mass":540.337,"inchikey":"ISULEKCXAHGCKA-ZTQDQIAZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.344,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430011","spectrum_index":18392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_1,2,6-trihydroxyhexane","exact_mass":508.376,"inchikey":"FQMJJQVCKZGUIG-YVMUXNTRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.383,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430013","spectrum_index":18393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_tetraethylene glycol","exact_mass":436.324,"inchikey":"ODRQWZAVWNOCLV-AKQBICQJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.331,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430014","spectrum_index":18394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_tetraethylene glycol","exact_mass":568.389,"inchikey":"OIBGFCISDQCCST-CKBKGPESSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.396,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430016","spectrum_index":18395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_chimyl alcohol","exact_mass":466.324,"inchikey":"NAAUOFNNKYXWIW-RYNSSSLXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.331,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430018","spectrum_index":18396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_D-Mannitol","exact_mass":556.354,"inchikey":"HFQJPGZYIKKHKX-XMNIUORVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.361,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430020","spectrum_index":18397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_D(+)-galactose","exact_mass":554.337,"inchikey":"WGGLOETUVNUGBC-SNYDDZPGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.344,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430022","spectrum_index":18398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_D(+)-galactose","exact_mass":554.337,"inchikey":"IRXTYKRHXMYVBP-YVHRNYJTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.344,"smiles":"C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430024","spectrum_index":18399},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_bisphenol A","exact_mass":602.389,"inchikey":"PMONHLNCBIYGRX-KIMILGEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.37,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430027","spectrum_index":18400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_2-hydroxy-4-methoxybenzaldehyde","exact_mass":512.315,"inchikey":"GHVFPMCIMNZRGR-GLKJNRNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.322,"smiles":"C[C@H](CCC(=O)Oc1ccc(C=O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430029","spectrum_index":18401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_catechol","exact_mass":484.325,"inchikey":"LTUPGVJWNJZWHN-XYZQJTCFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.332,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430031","spectrum_index":18402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3b, 12a_kojic acid","exact_mass":516.306,"inchikey":"KLYDYMXEGIGUBW-SYOROEJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.313,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430032","spectrum_index":18403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_cinchonine","exact_mass":682.435,"inchikey":"NTOGRRKKVBJUCH-IGXGPFQHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":683.442,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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(=O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430033","spectrum_index":18404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_farnesol","exact_mass":610.459,"inchikey":"CYLNDMDCZMSTBM-BFVJHGLVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.466,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430034","spectrum_index":18405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_3-methyl-2-buten-1-ol","exact_mass":474.334,"inchikey":"LSLIERIFBLVUQZ-RIVYKNMTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.341,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430037","spectrum_index":18406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_3-methyl-2-butanol","exact_mass":476.35,"inchikey":"NHHGGMFSLITSLS-LDONNGNLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.357,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430039","spectrum_index":18407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430041","spectrum_index":18408},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2,3-butanediol","exact_mass":478.329,"inchikey":"RFDJTQJCRRRVOJ-FLGVGOONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.31,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430042","spectrum_index":18409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2,3-butanediol","exact_mass":478.329,"inchikey":"RFDJTQJCRRRVOJ-FLGVGOONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430044","spectrum_index":18410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2-butanediol","exact_mass":478.329,"inchikey":"KACDBRCUSNMTPP-IARLFSMRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430046","spectrum_index":18411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-methyl-3-pentanol","exact_mass":490.365,"inchikey":"WDPUNGGWZAMMON-NFUYAAKCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.372,"smiles":"CCC(OC(=O)CC[C@@H](C)[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(=O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017430047","spectrum_index":18412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_5-nonanol","exact_mass":532.411,"inchikey":"MPNFMTNAHJWEND-FLRCPEAFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.418,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430049","spectrum_index":18413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-heptanol","exact_mass":504.381,"inchikey":"XUHIURXLCKAUEG-PKZHOPPWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.388,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430050","spectrum_index":18414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_dl-2-octanol","exact_mass":518.396,"inchikey":"JEKASLITBVKULJ-IZXDFHRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.403,"smiles":"CCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430053","spectrum_index":18415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-deccen-1-ol","exact_mass":544.411,"inchikey":"OQKGFXYQLIKBOE-QBUNMYAWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.419,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430054","spectrum_index":18416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-decanol","exact_mass":546.427,"inchikey":"OKCSFBSGXTYRRZ-CBXWLCHGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.434,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430055","spectrum_index":18417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_(S)-(+)-2-hexanol","exact_mass":490.365,"inchikey":"LTYIDYDAOHLHPU-PPJIQSSTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.372,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430057","spectrum_index":18418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-ethylphenol","exact_mass":510.333,"inchikey":"JRMJOGLPYQVIBD-BZNUTIQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.34,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430059","spectrum_index":18419},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_syringaldehyde","exact_mass":420.288,"inchikey":"LGWDBNNCYKGKFM-DFAIRORGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.269,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430062","spectrum_index":18420},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_syringaldehyde","exact_mass":420.288,"inchikey":"LGWDBNNCYKGKFM-DFAIRORGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.845,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430063","spectrum_index":18421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_syringaldehyde","exact_mass":420.287,"inchikey":"LGWDBNNCYKGKFM-DFAIRORGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.294,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430064","spectrum_index":18422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_methyl 4-hydroxyphenylacetate","exact_mass":554.324,"inchikey":"LTFWNYCYLIMZLF-SGHHJJQPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.331,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430068","spectrum_index":18423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_(R)-(-)-methyl mandelate","exact_mass":554.324,"inchikey":"WRPUEFKLANQRQY-KWQLHBJISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.331,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[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(=O)[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017430071","spectrum_index":18424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_syringaldehyde","exact_mass":570.318,"inchikey":"CMMZAHHEKXASDV-WHIYBFBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.325,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430072","spectrum_index":18425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-amino-2-methyl-1-propanol","exact_mass":477.345,"inchikey":"NBGLXPRCQPIGIZ-JVAUWGFBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.352,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430076","spectrum_index":18426},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2,6-trihydroxyhexane","exact_mass":522.356,"inchikey":"RHEOOVVEXAWZNC-QLWKDAKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.337,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430077","spectrum_index":18427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2,6-trihydroxyhexane","exact_mass":522.356,"inchikey":"RHEOOVVEXAWZNC-QLWKDAKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.363,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430079","spectrum_index":18428},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-butene-1,4-diol","exact_mass":476.314,"inchikey":"XHOHEGOHPQWAAZ-QVRKFBGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.295,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430081","spectrum_index":18429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-butene-1,4-diol","exact_mass":476.314,"inchikey":"XHOHEGOHPQWAAZ-QVRKFBGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.321,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430083","spectrum_index":18430},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2,6-trihydroxyhexane","exact_mass":522.354,"inchikey":"BMXFUYFFLWXSDM-QLWKDAKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.335,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430086","spectrum_index":18431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2,6-trihydroxyhexane","exact_mass":522.354,"inchikey":"BMXFUYFFLWXSDM-QLWKDAKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.361,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430088","spectrum_index":18432},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,3-propanediol","exact_mass":464.313,"inchikey":"FADRUDGCUMOSAD-USDKYCQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.294,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430090","spectrum_index":18433},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,3-propanediol","exact_mass":464.313,"inchikey":"FADRUDGCUMOSAD-USDKYCQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.87,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430091","spectrum_index":18434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,3-propanediol","exact_mass":464.313,"inchikey":"FADRUDGCUMOSAD-USDKYCQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.32,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430093","spectrum_index":18435},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":450.297,"inchikey":"WFSMMEZFGMSEMB-GYPHWSFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.278,"smiles":"C[C@H](CCC(=O)OCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430096","spectrum_index":18436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":450.297,"inchikey":"WFSMMEZFGMSEMB-GYPHWSFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.304,"smiles":"C[C@H](CCC(=O)OCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430098","spectrum_index":18437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":494.323,"inchikey":"LRGNVDZGKISZIB-QVRKFBGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.33,"smiles":"C[C@H](CCC(=O)OCCOCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430100","spectrum_index":18438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":538.349,"inchikey":"OPEMQVFQOFENEY-IRLXBZFASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.356,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430102","spectrum_index":18439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":582.376,"inchikey":"IEBDKKIXBKDUHV-VIDFLOSFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.383,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430106","spectrum_index":18440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D(-)-Fructose","exact_mass":568.324,"inchikey":"RGGWHHMRWRXUAT-FHLBEKDESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.331,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430109","spectrum_index":18441},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D-Mannitol","exact_mass":570.339,"inchikey":"AEPMDGQSTWJRFV-IOMIDJKZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.32,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430111","spectrum_index":18442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D-Mannitol","exact_mass":570.339,"inchikey":"AEPMDGQSTWJRFV-IOMIDJKZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.346,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430113","spectrum_index":18443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D(+)-galactose","exact_mass":568.323,"inchikey":"PKFUMYGTWIWNDM-PZMWRFCWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.331,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430116","spectrum_index":18444},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_kojic acid","exact_mass":530.286,"inchikey":"SBWVUTHVFGCGJN-AVADFBKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.268,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430117","spectrum_index":18445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_kojic acid","exact_mass":530.286,"inchikey":"SBWVUTHVFGCGJN-AVADFBKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.293,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430119","spectrum_index":18446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_benzyl alcohol","exact_mass":496.318,"inchikey":"AJKBMYHBOAUKCD-NVHREJONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.325,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430120","spectrum_index":18447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D-Mannitol","exact_mass":570.34,"inchikey":"VFYKIQBPXYIABG-IOMIDJKZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.347,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430122","spectrum_index":18448},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D(+)-galactose","exact_mass":568.323,"inchikey":"GWEPPLJSSUQKEG-PZMWRFCWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.304,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430124","spectrum_index":18449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_bisphenol A","exact_mass":616.374,"inchikey":"FBPQGTZUDDRULX-MVHZYYCESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.381,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430127","spectrum_index":18450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_hydroquinone","exact_mass":498.298,"inchikey":"CIVYPJWTJSSWNT-QMFUNCBTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.305,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430130","spectrum_index":18451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_estrone","exact_mass":658.422,"inchikey":"FKTNGFSUULNTIZ-CRYTXMLHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":659.429,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430133","spectrum_index":18452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017430135","spectrum_index":18453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430136","spectrum_index":18454},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.143,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430137","spectrum_index":18455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430139","spectrum_index":18456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k","exact_mass":406.272,"inchikey":"MIHNUBCEFJLAGN-DMMBONCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.279,"smiles":"O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017430141","spectrum_index":18457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430143","spectrum_index":18458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430145","spectrum_index":18459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deydrocholic acid_isobutylamine","exact_mass":457.32,"inchikey":"FBFCOMYUTUOYDR-SMGRYQSOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.327,"smiles":"CC(C)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430146","spectrum_index":18460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl vanillate","exact_mass":182.058,"inchikey":"BVWTXUYLKBHMOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"COC1=CC(C(OC)=O)=CC=C1O","spectrum_id":"CCMSLIB00017430147","spectrum_index":18461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deydrocholic acid_dimethylamine","exact_mass":429.288,"inchikey":"WTTQHAVGJWJCBT-PYGYYAGESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.295,"smiles":"C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430148","spectrum_index":18462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deydrocholic acid_allantoin","exact_mass":542.274,"inchikey":"XZYPCUNWHNWYPW-SCFHZCNFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.281,"smiles":"C[C@H](CCC(=O)NC(=O)NC1NC(=O)NC1=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430149","spectrum_index":18463},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deydrocholic acid_2-aminophenol","exact_mass":493.284,"inchikey":"HZHNJVPNFGOHPG-ATYPZEKHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.291,"smiles":"C[C@H](CCC(=O)Nc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430150","spectrum_index":18464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deydrocholic acid_4-aminopyridine","exact_mass":478.279,"inchikey":"UJVSVEQFVVEQOU-UTNYTATLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.286,"smiles":"C[C@H](CCC(=O)Nc1ccncc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430151","spectrum_index":18465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Deydrocholic acid","exact_mass":402.241,"inchikey":"OHXPGWPVLFPUSM-KLRNGDHRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.248,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C","spectrum_id":"CCMSLIB00017430153","spectrum_index":18466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl aniline","exact_mass":121.089,"inchikey":"HRXZRAXKKNUKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.096,"smiles":"NC1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017430156","spectrum_index":18467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aniline","exact_mass":93.058,"inchikey":"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":94.065,"smiles":"NC1=CC=CC=C1","spectrum_id":"CCMSLIB00017430157","spectrum_index":18468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.121,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.128,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017430158","spectrum_index":18469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-pyrrolidone","exact_mass":85.0526,"inchikey":"HNJBEVLQSNELDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":86.0596,"smiles":"O=C1NCCC1","spectrum_id":"CCMSLIB00017430159","spectrum_index":18470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UCA_isobutylamine","exact_mass":463.365,"inchikey":"VOIZOAKLDPULIT-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.372,"smiles":"CC(C)CNC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430160","spectrum_index":18471},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UCA_dimethylamine","exact_mass":435.329,"inchikey":"FKNHTVQDMCMDAE-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.31,"smiles":"C[C@H](CCC(=O)N(C)C)[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","spectrum_id":"CCMSLIB00017430161","spectrum_index":18472},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UCA_dimethylamine","exact_mass":435.329,"inchikey":"FKNHTVQDMCMDAE-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.886,"smiles":"C[C@H](CCC(=O)N(C)C)[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","spectrum_id":"CCMSLIB00017430162","spectrum_index":18473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UCA_dimethylamine","exact_mass":435.331,"inchikey":"FKNHTVQDMCMDAE-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.338,"smiles":"C[C@H](CCC(=O)N(C)C)[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","spectrum_id":"CCMSLIB00017430164","spectrum_index":18474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UCA_morpholine","exact_mass":477.344,"inchikey":"XFIUNRVUFRRWGB-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.351,"smiles":"C[C@H](CCC(=O)N1CCOCC1)[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","spectrum_id":"CCMSLIB00017430165","spectrum_index":18475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UCA_allantoin","exact_mass":548.322,"inchikey":"JWWFEZXJCOXFMI-JMBDHBIVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.329,"smiles":"C[C@H](CCC(=O)NC(=O)NC1NC(=O)NC1=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","spectrum_id":"CCMSLIB00017430166","spectrum_index":18476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UCA_4-amino phenol","exact_mass":499.329,"inchikey":"LHVGQZCOYHEZPD-OSRATURISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.336,"smiles":"C[C@H](CCC(=O)Nc1ccc(O)cc1)[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","spectrum_id":"CCMSLIB00017430168","spectrum_index":18477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UCA_2-aminophenol","exact_mass":499.329,"inchikey":"MSANKSDUXYQZKL-OUHKVFLPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.336,"smiles":"C[C@H](CCC(=O)Nc1ccccc1O)[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","spectrum_id":"CCMSLIB00017430169","spectrum_index":18478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UCA_4-amino-3-methylpyridine","exact_mass":498.347,"inchikey":"GMZNYIGGFCSAAE-LQVMVZHVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.354,"smiles":"Cc1cnccc1NC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430173","spectrum_index":18479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.084,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.091,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017430174","spectrum_index":18480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.121,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.128,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017430175","spectrum_index":18481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_cinchonine","exact_mass":684.451,"inchikey":"VKXDATJRMBJBKZ-ABZQTIGESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":685.458,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430176","spectrum_index":18482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_isoamylamine","exact_mass":477.381,"inchikey":"UQIAPZSYTIZDCU-KCXQMZAJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.388,"smiles":"CC(C)CCNC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430182","spectrum_index":18483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_isobutylamine","exact_mass":463.365,"inchikey":"VOIZOAKLDPULIT-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.372,"smiles":"CC(C)CNC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430183","spectrum_index":18484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430184","spectrum_index":18485},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2-butanediol","exact_mass":480.345,"inchikey":"OOTGKPBMTAJQAI-NZOIOUOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.326,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430185","spectrum_index":18486},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2-butanediol","exact_mass":480.345,"inchikey":"OOTGKPBMTAJQAI-NZOIOUOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.902,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430186","spectrum_index":18487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2-butanediol","exact_mass":480.345,"inchikey":"OOTGKPBMTAJQAI-NZOIOUOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.352,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430188","spectrum_index":18488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_chimyl alcohol","exact_mass":706.574,"inchikey":"GYJHIRGNNXTDBN-YAYPLXRVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":707.581,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430190","spectrum_index":18489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_hexylamine","exact_mass":491.398,"inchikey":"TXUNNPJYPFKAJI-FTRDLZEESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.405,"smiles":"CCCCCCNC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430193","spectrum_index":18490},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-ethylphenol","exact_mass":512.35,"inchikey":"BXUFFBFBPXMIFQ-IVLPRKQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.331,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430194","spectrum_index":18491},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-ethylphenol","exact_mass":512.35,"inchikey":"BXUFFBFBPXMIFQ-IVLPRKQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.907,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430195","spectrum_index":18492},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_(R)-(-)-methyl mandelate","exact_mass":422.304,"inchikey":"DLYVTEULDNMQAR-GVFWELEYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.285,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430197","spectrum_index":18493},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_methyl 4-hydroxyphenylacetate","exact_mass":556.341,"inchikey":"NFMBZIZERPHVTI-MZKJNQSWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.322,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430200","spectrum_index":18494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_methyl 4-hydroxyphenylacetate","exact_mass":556.341,"inchikey":"NFMBZIZERPHVTI-MZKJNQSWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.348,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430202","spectrum_index":18495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl vanillate","exact_mass":182.058,"inchikey":"BVWTXUYLKBHMOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"COC1=CC(C(OC)=O)=CC=C1O","spectrum_id":"CCMSLIB00017430204","spectrum_index":18496},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_dimethylamine","exact_mass":435.335,"inchikey":"FKNHTVQDMCMDAE-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.316,"smiles":"C[C@H](CCC(=O)N(C)C)[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","spectrum_id":"CCMSLIB00017430205","spectrum_index":18497},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_dimethylamine","exact_mass":435.335,"inchikey":"FKNHTVQDMCMDAE-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.892,"smiles":"C[C@H](CCC(=O)N(C)C)[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","spectrum_id":"CCMSLIB00017430206","spectrum_index":18498},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_dimethylamine","exact_mass":435.335,"inchikey":"FKNHTVQDMCMDAE-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.342,"smiles":"C[C@H](CCC(=O)N(C)C)[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","spectrum_id":"CCMSLIB00017430208","spectrum_index":18499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-aminophenol","exact_mass":499.329,"inchikey":"MSANKSDUXYQZKL-OUHKVFLPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.336,"smiles":"C[C@H](CCC(=O)Nc1ccccc1O)[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","spectrum_id":"CCMSLIB00017430210","spectrum_index":18500},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_(R)-(-)-methyl mandelate","exact_mass":542.324,"inchikey":"YTBOTYORDWLMFO-JVLASTNFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.305,"smiles":"C[C@H](CCC(=O)OC(=O)[C@H](O)c1ccccc1)[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","spectrum_id":"CCMSLIB00017430211","spectrum_index":18501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.372,"inchikey":"OFTQWVVDHQBAPP-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.379,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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","spectrum_id":"CCMSLIB00017430213","spectrum_index":18502},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.341,"inchikey":"ZEYZULDGDOGHBW-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.322,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017430215","spectrum_index":18503},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.341,"inchikey":"ZEYZULDGDOGHBW-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.898,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017430216","spectrum_index":18504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.341,"inchikey":"ZEYZULDGDOGHBW-ALFTYSCLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.348,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017430218","spectrum_index":18505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-amino-2-methyl-1-propanol","exact_mass":479.361,"inchikey":"TXFHOGSJIZXREA-WBAZALSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.368,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017430221","spectrum_index":18506},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.352,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017430222","spectrum_index":18507},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.928,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017430223","spectrum_index":18508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.372,"inchikey":"WTCWGRKQQTWUEA-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.379,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017430225","spectrum_index":18509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_benzyl alcohol","exact_mass":498.334,"inchikey":"FPYOLKTYFHLRKO-WYRVJTLMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.341,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017430229","spectrum_index":18510},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_bisphenol A","exact_mass":618.393,"inchikey":"CBKMMRPESCCXFV-YMGZSGLZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.374,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017430230","spectrum_index":18511},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_bisphenol A","exact_mass":618.393,"inchikey":"CBKMMRPESCCXFV-YMGZSGLZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.95,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017430231","spectrum_index":18512},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_estrone","exact_mass":660.44,"inchikey":"XDMNSSMMDOTHGZ-GWXIKACFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.421,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017430235","spectrum_index":18513},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_estrone","exact_mass":660.44,"inchikey":"XDMNSSMMDOTHGZ-GWXIKACFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.997,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017430236","spectrum_index":18514},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_catechol","exact_mass":500.314,"inchikey":"OICGMMPTRGKRHE-WSTRSDTGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.871,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017430238","spectrum_index":18515},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_kojic acid","exact_mass":532.304,"inchikey":"RYKCOGMKXZDQAW-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.285,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017430241","spectrum_index":18516},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_kojic acid","exact_mass":532.304,"inchikey":"RYKCOGMKXZDQAW-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.861,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017430242","spectrum_index":18517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_kojic acid","exact_mass":532.304,"inchikey":"RYKCOGMKXZDQAW-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.311,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017430244","spectrum_index":18518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_3,4-dimethylaniline","exact_mass":511.365,"inchikey":"JEUPIUXPPKVVFU-LILJVMFNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.372,"smiles":"Cc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1C","spectrum_id":"CCMSLIB00017430245","spectrum_index":18519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_4-amino-3-methylpyridine","exact_mass":498.346,"inchikey":"GMZNYIGGFCSAAE-LQVMVZHVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.353,"smiles":"Cc1cnccc1NC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430248","spectrum_index":18520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl aniline","exact_mass":121.089,"inchikey":"HRXZRAXKKNUKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.096,"smiles":"NC1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017430249","spectrum_index":18521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017430250","spectrum_index":18522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.163,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430253","spectrum_index":18523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.21,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430254","spectrum_index":18524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430256","spectrum_index":18525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_cinchonine","exact_mass":668.446,"inchikey":"QSFXBCQZDDEYLK-IRLQSIMNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.453,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430257","spectrum_index":18526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_cinchonine","exact_mass":684.451,"inchikey":"VKXDATJRMBJBKZ-FWJNAAEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":685.458,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430258","spectrum_index":18527},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_farnesol","exact_mass":612.476,"inchikey":"OCWSXSDYCJXNAF-YSOOSWHNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.457,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430259","spectrum_index":18528},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_3-methyl-2-buten-1-ol","exact_mass":476.351,"inchikey":"RRKQZNOIKZVBIH-WKRPXWFXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.332,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430260","spectrum_index":18529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430261","spectrum_index":18530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_(Z)-4-decen-1-ol","exact_mass":546.423,"inchikey":"OOFXNXURGXLJFE-RJTYAQEVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.43,"smiles":"CCCCC/C=C\\CCCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430263","spectrum_index":18531},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_2,4-decadien-1-ol","exact_mass":544.414,"inchikey":"XXWBBUTVGSKQRV-XNNLBBBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.396,"smiles":"CCCCCC=CC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430264","spectrum_index":18532},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_2-deccen-1-ol","exact_mass":546.429,"inchikey":"RDCNUKGBQJKLCO-XNNLBBBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":510.41,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430265","spectrum_index":18533},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_methyl 4-hydroxyphenylacetate","exact_mass":422.303,"inchikey":"DLYVTEULDNMQAR-IORFIOCPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.284,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430270","spectrum_index":18534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_methyl 4-hydroxyphenylacetate","exact_mass":422.303,"inchikey":"DLYVTEULDNMQAR-IORFIOCPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.31,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017430272","spectrum_index":18535},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_methyl 4-hydroxyphenylacetate","exact_mass":556.342,"inchikey":"NFMBZIZERPHVTI-XCLAAAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.323,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430274","spectrum_index":18536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_methyl 4-hydroxyphenylacetate","exact_mass":556.341,"inchikey":"NFMBZIZERPHVTI-XCLAAAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.348,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430276","spectrum_index":18537},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_1,2,6-trihydroxyhexane","exact_mass":524.372,"inchikey":"OFTQWVVDHQBAPP-WXGSARDKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.353,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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","spectrum_id":"CCMSLIB00017430281","spectrum_index":18538},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_2-amino-2-methyl-1-propanol","exact_mass":479.361,"inchikey":"TXFHOGSJIZXREA-SRVGAWNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.342,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017430283","spectrum_index":18539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_2-amino-2-methyl-1-propanol","exact_mass":479.362,"inchikey":"TXFHOGSJIZXREA-SRVGAWNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.369,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017430285","spectrum_index":18540},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_1,2,6-trihydroxyhexane","exact_mass":524.372,"inchikey":"WTCWGRKQQTWUEA-WXGSARDKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.353,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017430288","spectrum_index":18541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_1,8-Octanediol","exact_mass":536.401,"inchikey":"FDARXGDXDBYREX-RTPLYCMYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.407,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[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","spectrum_id":"CCMSLIB00017430289","spectrum_index":18542},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_tetraethylene glycol","exact_mass":496.341,"inchikey":"LKBIPTQZQQZZMP-SQJWBJMHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.322,"smiles":"C[C@H](CCC(=O)OCCOCCO)[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","spectrum_id":"CCMSLIB00017430292","spectrum_index":18543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_tetraethylene glycol","exact_mass":584.394,"inchikey":"ZZXXFFPNAKGVPL-RTPLYCMYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.401,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017430294","spectrum_index":18544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_D(-)-Fructose","exact_mass":570.342,"inchikey":"KOLZFXZCLPISQQ-REKMDIEASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.349,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)CO)[C@H](O)C(=O)CO)[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","spectrum_id":"CCMSLIB00017430297","spectrum_index":18545},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_bisphenol A","exact_mass":618.394,"inchikey":"CBKMMRPESCCXFV-PKXPDUHKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.375,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017430299","spectrum_index":18546},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_bisphenol A","exact_mass":618.394,"inchikey":"CBKMMRPESCCXFV-PKXPDUHKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.951,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017430300","spectrum_index":18547},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_estrone","exact_mass":660.441,"inchikey":"XDMNSSMMDOTHGZ-JYLVYMKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.422,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017430307","spectrum_index":18548},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_estrone","exact_mass":660.441,"inchikey":"XDMNSSMMDOTHGZ-JYLVYMKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.998,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017430308","spectrum_index":18549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_kojic acid","exact_mass":532.305,"inchikey":"RYKCOGMKXZDQAW-XGNYNNCESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.312,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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","spectrum_id":"CCMSLIB00017430311","spectrum_index":18550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430312","spectrum_index":18551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430313","spectrum_index":18552},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b","exact_mass":408.288,"inchikey":"BHQCQFFYRZLCQQ-KRHHAYMPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.845,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017430314","spectrum_index":18553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b","exact_mass":408.288,"inchikey":"BHQCQFFYRZLCQQ-KRHHAYMPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.295,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017430316","spectrum_index":18554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430320","spectrum_index":18555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_3-methyl-2-butanol","exact_mass":474.34,"inchikey":"NJOFJRPLJWSZSB-IGWKQUAZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.347,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430321","spectrum_index":18556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_2,3-butanediol","exact_mass":476.318,"inchikey":"BGYGWTHKUACTCS-GCSZKKCCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.326,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430323","spectrum_index":18557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_1,2-butanediol","exact_mass":476.318,"inchikey":"FTTRDPGQSUGORX-WHQQLXHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.325,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430325","spectrum_index":18558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_1,2-butanediol","exact_mass":476.319,"inchikey":"YJDPIUPJYVRBBT-QLBSGCTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.326,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430328","spectrum_index":18559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_2-heptanol","exact_mass":502.37,"inchikey":"NIJXVRBXSCTRJV-FEJYRWMOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.377,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430329","spectrum_index":18560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_2-deccen-1-ol","exact_mass":542.4,"inchikey":"GKTBYSDRDZQYGA-SOWLMVBNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.407,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430331","spectrum_index":18561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_2-decanol","exact_mass":544.415,"inchikey":"KHZBKDACOHTMAM-FOCCDREASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.422,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430332","spectrum_index":18562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_chimyl alcohol","exact_mass":702.548,"inchikey":"AHVNGTCBMDTHHC-NOOJZZCUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":703.555,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430334","spectrum_index":18563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_lauryl alcohol","exact_mass":572.447,"inchikey":"WVDDNLOTLIPTBC-UWARPJCQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.454,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430337","spectrum_index":18564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_(S)-(+)-2-hexanol","exact_mass":488.354,"inchikey":"SHRWOJKTPDFIQD-UTPQQCJKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.361,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430341","spectrum_index":18565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_(S)-(-)-2-methyl-1-butanol","exact_mass":474.34,"inchikey":"AFHHLPADIHCLPH-PNLULQDPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.347,"smiles":"CC[C@H](C)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430342","spectrum_index":18566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":418.28,"inchikey":"PMCNWQOSYVVSNW-YPFJJNLTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.287,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430343","spectrum_index":18567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_(R)-(-)-methyl mandelate","exact_mass":538.295,"inchikey":"PLEJXJMCGBMUEF-BBJKSPEPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.302,"smiles":"C[C@H](CCC(=O)OC(=O)[C@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430345","spectrum_index":18568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_2-amino-2-methyl-1-propanol","exact_mass":475.334,"inchikey":"UEFPPIONLSGYCB-WCRLLZLGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.341,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430348","spectrum_index":18569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_1,2,6-trihydroxyhexane","exact_mass":520.345,"inchikey":"MOCQGSPPLLMXDG-FUMQUQRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.352,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430351","spectrum_index":18570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_2-butene-1,4-diol","exact_mass":474.304,"inchikey":"OCBUCWCECAWLJA-HATUNHQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.311,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430354","spectrum_index":18571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_1,2,6-trihydroxyhexane","exact_mass":520.343,"inchikey":"WEPVLHFYWJFDJA-FUMQUQRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.35,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430358","spectrum_index":18572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_1,3-propanediol","exact_mass":462.304,"inchikey":"SEJSHBRBNDBXLW-WLQBUHNJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.311,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430361","spectrum_index":18573},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_tetraethylene glycol","exact_mass":448.288,"inchikey":"OWOPTNHCKPIOQT-JPNWVCBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.269,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430363","spectrum_index":18574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_tetraethylene glycol","exact_mass":448.288,"inchikey":"OWOPTNHCKPIOQT-JPNWVCBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.295,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430365","spectrum_index":18575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_tetraethylene glycol","exact_mass":580.364,"inchikey":"ZCVFSHRGKIVYRE-QNQWXMJMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.371,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430367","spectrum_index":18576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_chimyl alcohol","exact_mass":478.284,"inchikey":"VRWSPTDDADFFFE-HPQDVYKSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.291,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430369","spectrum_index":18577},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_D-Mannitol","exact_mass":568.328,"inchikey":"JDAPQIDTONCAQM-WDRFUJRVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.309,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430372","spectrum_index":18578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_D-Mannitol","exact_mass":568.328,"inchikey":"JDAPQIDTONCAQM-WDRFUJRVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.335,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430374","spectrum_index":18579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_kojic acid","exact_mass":528.276,"inchikey":"YBEYHNQICZIJHR-HAHWMGRMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.283,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430376","spectrum_index":18580},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12k_benzyl alcohol","exact_mass":494.307,"inchikey":"YNDVRIUTBXXCHF-QOBMVGOFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.314,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017430377","spectrum_index":18581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a_cinchonine","exact_mass":652.465,"inchikey":"YRKIPTBCAJTYBR-BTOFFWJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":653.472,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430380","spectrum_index":18582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a_(R)-(-)-methyl mandelate","exact_mass":524.359,"inchikey":"VNSCEDPVBJLVLU-HRRDJASRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.366,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017430386","spectrum_index":18583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a_2-amino-2-methyl-1-propanol","exact_mass":447.377,"inchikey":"PQHUJLPFXNQSEE-HARYEEJASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.384,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430390","spectrum_index":18584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"7a_kojic acid","exact_mass":500.323,"inchikey":"ITZPODJJDRKHEQ-HPILSKAMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.33,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430405","spectrum_index":18585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430406","spectrum_index":18586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b_bisphenol A","exact_mass":602.395,"inchikey":"TVUMDDGJRMMIQB-CCWBRXRISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":603.402,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430407","spectrum_index":18587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6b_kojic acid","exact_mass":516.309,"inchikey":"BUYGSRSZTRLUAX-JVYCTHCYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.316,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430408","spectrum_index":18588},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.047,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017430411","spectrum_index":18589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430412","spectrum_index":18590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.163,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430414","spectrum_index":18591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430415","spectrum_index":18592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430417","spectrum_index":18593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_cinchonine","exact_mass":682.436,"inchikey":"NTOGRRKKVBJUCH-AFJVZAKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":683.443,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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(=O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430418","spectrum_index":18594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_farnesol","exact_mass":610.46,"inchikey":"CYLNDMDCZMSTBM-IVMGQNIQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.467,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430419","spectrum_index":18595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_3-methyl-2-butanol","exact_mass":476.352,"inchikey":"NHHGGMFSLITSLS-YSGNHDPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.359,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430425","spectrum_index":18596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430427","spectrum_index":18597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,2-butanediol","exact_mass":478.331,"inchikey":"JZKHEPSLZHTIHZ-BIAYHUNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.338,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430429","spectrum_index":18598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,2-butanediol","exact_mass":478.33,"inchikey":"KACDBRCUSNMTPP-WTPGFGHXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.337,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430433","spectrum_index":18599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-methyl-3-pentanol","exact_mass":490.367,"inchikey":"WDPUNGGWZAMMON-HGWOSHDSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.374,"smiles":"CCC(OC(=O)CC[C@@H](C)[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(=O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017430435","spectrum_index":18600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_5-nonanol","exact_mass":532.413,"inchikey":"MPNFMTNAHJWEND-QWZXEYBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.42,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430436","spectrum_index":18601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-heptanol","exact_mass":504.383,"inchikey":"XUHIURXLCKAUEG-XJESKGDPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.39,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430437","spectrum_index":18602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_dl-2-octanol","exact_mass":518.398,"inchikey":"JEKASLITBVKULJ-UIUOBIPZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.405,"smiles":"CCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430440","spectrum_index":18603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-deccen-1-ol","exact_mass":544.413,"inchikey":"OQKGFXYQLIKBOE-ASHZTPJXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.42,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430441","spectrum_index":18604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-decanol","exact_mass":546.428,"inchikey":"OKCSFBSGXTYRRZ-JPESIHSISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.435,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430442","spectrum_index":18605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_lauryl alcohol","exact_mass":574.46,"inchikey":"OEDSXGLHQCMZBU-GGLWUNIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.467,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430443","spectrum_index":18606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_(S)-(+)-2-hexanol","exact_mass":490.368,"inchikey":"LTYIDYDAOHLHPU-YXJKSMTNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.375,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430448","spectrum_index":18607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-ethylphenol","exact_mass":510.335,"inchikey":"JRMJOGLPYQVIBD-GOYWZWCBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.342,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430449","spectrum_index":18608},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_methyl 4-hydroxyphenylacetate","exact_mass":420.292,"inchikey":"LGWDBNNCYKGKFM-HZONSVGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.274,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430451","spectrum_index":18609},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_methyl 4-hydroxyphenylacetate","exact_mass":420.293,"inchikey":"LGWDBNNCYKGKFM-HZONSVGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.85,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430452","spectrum_index":18610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_methyl 4-hydroxyphenylacetate","exact_mass":420.291,"inchikey":"LGWDBNNCYKGKFM-HZONSVGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.298,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430454","spectrum_index":18611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_methyl 4-hydroxyphenylacetate","exact_mass":554.324,"inchikey":"LTFWNYCYLIMZLF-CIUXSFRSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.331,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430457","spectrum_index":18612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_(R)-(-)-methyl mandelate","exact_mass":554.325,"inchikey":"WRPUEFKLANQRQY-CZXMMWNBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.332,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[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(=O)[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017430460","spectrum_index":18613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_chenodeoxycholic acid","exact_mass":780.553,"inchikey":"ZQKBGMPPEAVISR-HWFDIRRJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":781.56,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7CC(=O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430461","spectrum_index":18614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-methyl-2-propanol","exact_mass":462.334,"inchikey":"NEHMDRFRQQSBHK-FVMWLULASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.341,"smiles":"C[C@H](CCC(=O)OC(C)(C)C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430463","spectrum_index":18615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-amino-2-methyl-1-propanol","exact_mass":477.347,"inchikey":"NBGLXPRCQPIGIZ-FVMWLULASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.354,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430466","spectrum_index":18616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-butene-1,4-diol","exact_mass":476.315,"inchikey":"XHOHEGOHPQWAAZ-FLHSUBHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.322,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430468","spectrum_index":18617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,2,6-trihydroxyhexane","exact_mass":522.356,"inchikey":"BMXFUYFFLWXSDM-BPCOSPLKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.363,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430472","spectrum_index":18618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,8-Octanediol","exact_mass":534.385,"inchikey":"JEYFACLTMHXCJE-MIODWPRXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.392,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430475","spectrum_index":18619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,3-propanediol","exact_mass":464.316,"inchikey":"FADRUDGCUMOSAD-IMLYGNJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.323,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430477","spectrum_index":18620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_tetraethylene glycol","exact_mass":450.3,"inchikey":"WFSMMEZFGMSEMB-XROMFQGDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.307,"smiles":"C[C@H](CCC(=O)OCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430479","spectrum_index":18621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_tetraethylene glycol","exact_mass":582.377,"inchikey":"IEBDKKIXBKDUHV-MIODWPRXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.384,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430482","spectrum_index":18622},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_D-Mannitol","exact_mass":570.34,"inchikey":"AEPMDGQSTWJRFV-DUQYHWRSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.321,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430485","spectrum_index":18623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_D-Mannitol","exact_mass":570.341,"inchikey":"AEPMDGQSTWJRFV-DUQYHWRSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.348,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430487","spectrum_index":18624},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_D(+)-galactose","exact_mass":568.325,"inchikey":"PKFUMYGTWIWNDM-OYOPSAKXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.306,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430489","spectrum_index":18625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_kojic acid","exact_mass":530.288,"inchikey":"SBWVUTHVFGCGJN-VSRKWYIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.295,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430493","spectrum_index":18626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_benzyl alcohol","exact_mass":496.32,"inchikey":"AJKBMYHBOAUKCD-LYORYQPDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.327,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430495","spectrum_index":18627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_bisphenol A","exact_mass":616.377,"inchikey":"FBPQGTZUDDRULX-KGAJGWKVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.384,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430497","spectrum_index":18628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_estrone","exact_mass":658.425,"inchikey":"FKTNGFSUULNTIZ-PHNIYVFFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":659.432,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430502","spectrum_index":18629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_catechol","exact_mass":498.3,"inchikey":"RRTRYDYABURUEE-CXQCMWMQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.307,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430504","spectrum_index":18630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.062,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017430505","spectrum_index":18631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430506","spectrum_index":18632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.166,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.173,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430508","spectrum_index":18633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chimyl alcohol","exact_mass":316.303,"inchikey":"OOWQBDFWEXAXPB-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.31,"smiles":"OC[C@@H](COCCCCCCCCCCCCCCCC)O","spectrum_id":"CCMSLIB00017430509","spectrum_index":18634},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k","exact_mass":406.277,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.834,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017430510","spectrum_index":18635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.283,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017430511","spectrum_index":18636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic acid","exact_mass":392.297,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.304,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017430513","spectrum_index":18637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.213,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.22,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430514","spectrum_index":18638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430516","spectrum_index":18639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430518","spectrum_index":18640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.057,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.064,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430520","spectrum_index":18641},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.161,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.142,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430521","spectrum_index":18642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430523","spectrum_index":18643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430524","spectrum_index":18644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430526","spectrum_index":18645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_cinchonine","exact_mass":668.455,"inchikey":"QSFXBCQZDDEYLK-RLVGBWLFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.462,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430527","spectrum_index":18646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":526.326,"inchikey":"IWXTTZMLPBKOBF-IQHXWUJGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.333,"smiles":"CC(=O)c1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1O","spectrum_id":"CCMSLIB00017430528","spectrum_index":18647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_farnesol","exact_mass":596.48,"inchikey":"XETQTBZRUXASJJ-GNJSDFAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.487,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430529","spectrum_index":18648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430535","spectrum_index":18649},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2-butanediol","exact_mass":464.35,"inchikey":"RAQAUSGTONVXCM-VLIIMAHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.331,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430536","spectrum_index":18650},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2-butanediol","exact_mass":464.35,"inchikey":"RAQAUSGTONVXCM-VLIIMAHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.907,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430537","spectrum_index":18651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2-butanediol","exact_mass":464.35,"inchikey":"RAQAUSGTONVXCM-VLIIMAHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.357,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430539","spectrum_index":18652},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-heptanol","exact_mass":490.401,"inchikey":"HMAVBWOUXNVPAJ-NUCKJKKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.383,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430541","spectrum_index":18653},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1-pentanol","exact_mass":462.37,"inchikey":"WSCFYZBGWMMTJS-DPPLSPNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.351,"smiles":"CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430544","spectrum_index":18654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1-pentanol","exact_mass":462.37,"inchikey":"WSCFYZBGWMMTJS-DPPLSPNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.377,"smiles":"CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430546","spectrum_index":18655},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-ethylphenol","exact_mass":496.355,"inchikey":"FTILDQKJSKFQSY-AHXXUNFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.336,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430547","spectrum_index":18656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-ethylphenol","exact_mass":496.355,"inchikey":"FTILDQKJSKFQSY-AHXXUNFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.362,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430549","spectrum_index":18657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-hydroxy-4-methoxybenzaldehyde","exact_mass":406.308,"inchikey":"ZHUOOEGSSFNTNP-JMKDMENQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.315,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430553","spectrum_index":18658},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_methyl 4-hydroxyphenylacetate","exact_mass":540.345,"inchikey":"ISULEKCXAHGCKA-SCFFEKJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.326,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430555","spectrum_index":18659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_methyl 4-hydroxyphenylacetate","exact_mass":540.345,"inchikey":"ISULEKCXAHGCKA-SCFFEKJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.352,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430557","spectrum_index":18660},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_chenodeoxycholic acid","exact_mass":766.574,"inchikey":"CFLMKSATCSSDCC-BZJXORJWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":730.555,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7CC[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430560","spectrum_index":18661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_chenodeoxycholic acid","exact_mass":766.574,"inchikey":"CFLMKSATCSSDCC-BZJXORJWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":767.581,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7CC[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430562","spectrum_index":18662},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"CHQOZXWUHOXAOF-MRMAEQTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.326,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430565","spectrum_index":18663},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"CHQOZXWUHOXAOF-MRMAEQTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430566","spectrum_index":18664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"CHQOZXWUHOXAOF-MRMAEQTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.352,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430568","spectrum_index":18665},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-amino-2-methyl-1-propanol","exact_mass":463.366,"inchikey":"UZNWKOFIVOWMHH-YCHOJBIXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.347,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430570","spectrum_index":18666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-amino-2-methyl-1-propanol","exact_mass":463.365,"inchikey":"UZNWKOFIVOWMHH-YCHOJBIXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.372,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430572","spectrum_index":18667},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-butene-1,4-diol","exact_mass":462.335,"inchikey":"BYDUSYQNTZPZDN-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.317,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430573","spectrum_index":18668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-butene-1,4-diol","exact_mass":462.335,"inchikey":"BYDUSYQNTZPZDN-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.342,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430575","spectrum_index":18669},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2,6-trihydroxyhexane","exact_mass":508.376,"inchikey":"FQMJJQVCKZGUIG-GUERFBEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.933,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430577","spectrum_index":18670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2,6-trihydroxyhexane","exact_mass":508.376,"inchikey":"FQMJJQVCKZGUIG-GUERFBEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.383,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430579","spectrum_index":18671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,8-Octanediol","exact_mass":520.406,"inchikey":"VHJUDYHUZISCAG-NKTABIPISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.413,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430581","spectrum_index":18672},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,3-propanediol","exact_mass":450.335,"inchikey":"OSVYQXUNCDBBBR-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.316,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430582","spectrum_index":18673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,3-propanediol","exact_mass":450.334,"inchikey":"OSVYQXUNCDBBBR-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.341,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430584","spectrum_index":18674},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_tetraethylene glycol","exact_mass":436.319,"inchikey":"ODRQWZAVWNOCLV-VAYUFCLWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.3,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430586","spectrum_index":18675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_tetraethylene glycol","exact_mass":436.319,"inchikey":"ODRQWZAVWNOCLV-VAYUFCLWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.326,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430588","spectrum_index":18676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_tetraethylene glycol","exact_mass":568.398,"inchikey":"OIBGFCISDQCCST-NKTABIPISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.405,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430591","spectrum_index":18677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D-Mannitol","exact_mass":556.361,"inchikey":"HFQJPGZYIKKHKX-GGTFZFKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.368,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430594","spectrum_index":18678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_kojic acid","exact_mass":516.309,"inchikey":"HOXJAAICJLGJPE-ARFZLCBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.316,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430595","spectrum_index":18679},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(+)-galactose","exact_mass":554.346,"inchikey":"IRXTYKRHXMYVBP-XMJYKXHSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.327,"smiles":"C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430596","spectrum_index":18680},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(+)-galactose","exact_mass":554.345,"inchikey":"IRXTYKRHXMYVBP-XMJYKXHSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430597","spectrum_index":18681},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D-Mannitol","exact_mass":556.36,"inchikey":"BMYQVSSWCBZLPI-GGTFZFKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.342,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430601","spectrum_index":18682},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_bisphenol A","exact_mass":602.397,"inchikey":"PMONHLNCBIYGRX-FDNRZGQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.378,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430602","spectrum_index":18683},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_hydroquinone","exact_mass":484.319,"inchikey":"PUAXEAVBGJBIJC-XNVNKXCGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.3,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430604","spectrum_index":18684},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_estrone","exact_mass":644.441,"inchikey":"PLZYNEIMRWHJPP-IMYDZQNZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.422,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430608","spectrum_index":18685},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_kojic acid","exact_mass":516.308,"inchikey":"KLYDYMXEGIGUBW-ARFZLCBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.289,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430611","spectrum_index":18686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_kojic acid","exact_mass":516.308,"inchikey":"KLYDYMXEGIGUBW-ARFZLCBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.315,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430613","spectrum_index":18687},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_p-cresol","exact_mass":482.339,"inchikey":"FTGRNCWTTVYZKI-WAEPSLEGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.32,"smiles":"Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430614","spectrum_index":18688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017430617","spectrum_index":18689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430618","spectrum_index":18690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430620","spectrum_index":18691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.027,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.034,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017430621","spectrum_index":18692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430627","spectrum_index":18693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_syringaldehyde","exact_mass":554.323,"inchikey":"QHTJNQZKYPMALD-DMBQQVATSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.33,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430628","spectrum_index":18694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_2-butene-1,4-diol","exact_mass":460.321,"inchikey":"CBXABXFPKXFGHW-ONGZWLDXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.328,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430630","spectrum_index":18695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 12a_D(-)-Fructose","exact_mass":552.333,"inchikey":"GSVLXSYNDRPCRI-GYNOKENDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.34,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430632","spectrum_index":18696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430638","spectrum_index":18697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-cresol","exact_mass":108.058,"inchikey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017430639","spectrum_index":18698},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_2,4-decadien-1-ol","exact_mass":528.418,"inchikey":"BUIKOOKPWXVMOG-QJQSKNCBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":492.399,"smiles":"CCCCCC=CC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430642","spectrum_index":18699},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_2-ethylphenol","exact_mass":496.356,"inchikey":"FTILDQKJSKFQSY-NHGXJAKNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.337,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430646","spectrum_index":18700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":546.355,"inchikey":"YEUQVGFODWMSBW-GHTAGXRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.362,"smiles":"COC(=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00017430648","spectrum_index":18701},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_syringaldehyde","exact_mass":406.309,"inchikey":"ZHUOOEGSSFNTNP-QFSGMOSZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.29,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430649","spectrum_index":18702},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_D(-)-Fructose","exact_mass":554.346,"inchikey":"CHQOZXWUHOXAOF-UPRRKWTDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.327,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430651","spectrum_index":18703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_D(-)-Fructose","exact_mass":554.346,"inchikey":"CHQOZXWUHOXAOF-UPRRKWTDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.353,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430652","spectrum_index":18704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_2-amino-2-methyl-1-propanol","exact_mass":463.366,"inchikey":"UZNWKOFIVOWMHH-MBKRTKBJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.373,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430654","spectrum_index":18705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_2-butene-1,4-diol","exact_mass":462.331,"inchikey":"BYDUSYQNTZPZDN-NKNWHQMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.338,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430656","spectrum_index":18706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_1,2,6-trihydroxyhexane","exact_mass":508.378,"inchikey":"FQMJJQVCKZGUIG-BUMCXGEYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.385,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430658","spectrum_index":18707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_1,8-Octanediol","exact_mass":520.406,"inchikey":"VHJUDYHUZISCAG-WUMPEDCKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.413,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430659","spectrum_index":18708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_tetraethylene glycol","exact_mass":568.398,"inchikey":"OIBGFCISDQCCST-WUMPEDCKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.405,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430663","spectrum_index":18709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_D(-)-Fructose","exact_mass":554.346,"inchikey":"DOJFXAGOVCXVRI-RZEDACAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.353,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430666","spectrum_index":18710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_D-Mannitol","exact_mass":556.361,"inchikey":"HFQJPGZYIKKHKX-LDULDDKDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.368,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430669","spectrum_index":18711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_benzyl alcohol","exact_mass":482.34,"inchikey":"YPVJNCSIDBHSNW-YEUDJJHISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.347,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430670","spectrum_index":18712},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_bisphenol A","exact_mass":602.398,"inchikey":"PMONHLNCBIYGRX-RCMZPXRQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.379,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430675","spectrum_index":18713},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_estrone","exact_mass":644.443,"inchikey":"PLZYNEIMRWHJPP-LPAKXUJLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.424,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017430679","spectrum_index":18714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017430682","spectrum_index":18715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017430683","spectrum_index":18716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430684","spectrum_index":18717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430686","spectrum_index":18718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430687","spectrum_index":18719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430689","spectrum_index":18720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430691","spectrum_index":18721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430692","spectrum_index":18722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430694","spectrum_index":18723},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,12a-C24methyl-oate(OH)2","exact_mass":406.308,"inchikey":"ZHUOOEGSSFNTNP-JMKDMENQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.289,"smiles":"O[C@@H]1CC[C@@]2([C@]3(C[C@H](O)[C@@]4([C@H](CC[C@]4([C@@]3(CC[C@@]2(C1)[H])[H])[H])[C@@H](CCC(OC)=O)C)C)[H])C","spectrum_id":"CCMSLIB00017430695","spectrum_index":18724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430699","spectrum_index":18725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.048,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017430701","spectrum_index":18726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.163,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430702","spectrum_index":18727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-amino-6-bromopyridine","exact_mass":171.964,"inchikey":"BKLJUYPLUWUEOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.971,"smiles":"BrC1=CC=CC(N)=N1","spectrum_id":"CCMSLIB00017430703","spectrum_index":18728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indoline","exact_mass":119.074,"inchikey":"LPAGFVYQRIESJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":120.081,"smiles":"C12=C(NCC2)C=CC=C1","spectrum_id":"CCMSLIB00017430704","spectrum_index":18729},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_isoamylamine","exact_mass":461.386,"inchikey":"RUCQZNHCAMTJQP-BPXIXPPVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.367,"smiles":"CC(C)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430706","spectrum_index":18730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_isoamylamine","exact_mass":461.386,"inchikey":"RUCQZNHCAMTJQP-BPXIXPPVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.393,"smiles":"CC(C)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430708","spectrum_index":18731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_isobutylamine","exact_mass":447.371,"inchikey":"ZLYQIMSFKCNNRR-UVCNQSAWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.378,"smiles":"CC(C)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430711","spectrum_index":18732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_hexylamine","exact_mass":475.402,"inchikey":"BRYGTYJNHLWJEN-BHBJIHRSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.409,"smiles":"CCCCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430712","spectrum_index":18733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_3-methoxytyramine","exact_mass":541.376,"inchikey":"MUJWQARPBWZYSL-AEXMZOLHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.383,"smiles":"COc1cc(CCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O","spectrum_id":"CCMSLIB00017430714","spectrum_index":18734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_4-methoxybenzylamine","exact_mass":511.366,"inchikey":"RRAVDHRMXKCJGN-DTWCESGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.373,"smiles":"COc1ccc(CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017430715","spectrum_index":18735},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_3-(methylthio)propylamine","exact_mass":479.343,"inchikey":"YQDXLHISHMOXBX-UVCNQSAWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.324,"smiles":"CSCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430717","spectrum_index":18736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_3-(methylthio)propylamine","exact_mass":479.343,"inchikey":"YQDXLHISHMOXBX-UVCNQSAWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.35,"smiles":"CSCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430719","spectrum_index":18737},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_dimethylamine","exact_mass":419.34,"inchikey":"SBTQTMDQJJRJDA-SSPLADLTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.321,"smiles":"C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430721","spectrum_index":18738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_dimethylamine","exact_mass":419.339,"inchikey":"SBTQTMDQJJRJDA-SSPLADLTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.346,"smiles":"C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430723","spectrum_index":18739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_diethanolamine","exact_mass":479.362,"inchikey":"SFSKOEZUEKSWBX-UVCNQSAWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.369,"smiles":"C[C@H](CCC(=O)N(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430724","spectrum_index":18740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_piperazine","exact_mass":460.366,"inchikey":"VCLJBBKXNZUFGM-UVCNQSAWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.373,"smiles":"C[C@H](CCC(=O)N1CCNCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430725","spectrum_index":18741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_morpholine","exact_mass":461.35,"inchikey":"PJKUHYRTAURVEQ-UVCNQSAWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.357,"smiles":"C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430727","spectrum_index":18742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_indoline","exact_mass":493.355,"inchikey":"LVPNEPLXQFDTEQ-RPCHUOLBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.362,"smiles":"C[C@H](CCC(=O)N1CCc2ccccc21)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430729","spectrum_index":18743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_allantoin","exact_mass":532.325,"inchikey":"XHCUOMVQHUGCFI-HQDHDKISSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.332,"smiles":"C[C@H](CCC(=O)NC(=O)NC1NC(=O)NC1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430730","spectrum_index":18744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_benzamide","exact_mass":495.338,"inchikey":"VTBHNSZTFUTLIY-OLJNTCMDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.345,"smiles":"C[C@H](CCC(=O)NC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430732","spectrum_index":18745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_amantadine","exact_mass":525.423,"inchikey":"ZDKCUZOBWQOONE-WVNPVXECSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.43,"smiles":"C[C@H](CCC(=O)NC12CC3CC(CC(C3)C1)C2)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430733","spectrum_index":18746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_serotonin","exact_mass":550.377,"inchikey":"UKXXEFZFOOWTQU-KVGNNHRFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.384,"smiles":"C[C@H](CCC(=O)NCCc1c[nH]c2ccc(O)cc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430735","spectrum_index":18747},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_phenethylamine","exact_mass":495.371,"inchikey":"MHVKIFFTUGYXIJ-ULMHVLAMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.352,"smiles":"C[C@H](CCC(=O)NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430736","spectrum_index":18748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_phenethylamine","exact_mass":495.371,"inchikey":"MHVKIFFTUGYXIJ-ULMHVLAMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.378,"smiles":"C[C@H](CCC(=O)NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430738","spectrum_index":18749},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_4-fluorobenzylamine","exact_mass":499.346,"inchikey":"NEBGXSKAVWNGNU-BVIGBROMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.327,"smiles":"C[C@H](CCC(=O)NCc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430739","spectrum_index":18750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_4-fluorobenzylamine","exact_mass":499.346,"inchikey":"NEBGXSKAVWNGNU-BVIGBROMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.353,"smiles":"C[C@H](CCC(=O)NCc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430741","spectrum_index":18751},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_benzyl amine","exact_mass":481.355,"inchikey":"YJXVFRWCHMYWTD-ULZPYFSESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.336,"smiles":"C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430743","spectrum_index":18752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_benzyl amine","exact_mass":481.355,"inchikey":"YJXVFRWCHMYWTD-ULZPYFSESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.362,"smiles":"C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430745","spectrum_index":18753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_N,N-dimethyl-4,4-azo dianiline","exact_mass":614.413,"inchikey":"QYCFPHIEHINCJX-ZDHPROQLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":615.42,"smiles":"C[C@H](CCC(=O)Nc1ccc(N=Nc2ccc(N(C)C)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430746","spectrum_index":18754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_2-aminophenol","exact_mass":483.332,"inchikey":"SPXCSBZFWIHVHE-LOMFMQJBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.339,"smiles":"C[C@H](CCC(=O)Nc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430748","spectrum_index":18755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":189.079,"inchikey":"YMSMEZAYZIYFGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.086,"smiles":"FC(C1=CC=C(C=C1)CNC)(F)F","spectrum_id":"CCMSLIB00017430749","spectrum_index":18756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017430750","spectrum_index":18757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-bromoaniline","exact_mass":170.969,"inchikey":"WDFQBORIUYODSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":171.976,"smiles":"NC1=CC=C(Br)C=C1","spectrum_id":"CCMSLIB00017430751","spectrum_index":18758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethylaniline","exact_mass":121.089,"inchikey":"DOLQYFPDPKPQSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.096,"smiles":"NC1=CC=C(C)C(C)=C1","spectrum_id":"CCMSLIB00017430752","spectrum_index":18759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl aniline","exact_mass":121.089,"inchikey":"HRXZRAXKKNUKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.096,"smiles":"NC1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017430753","spectrum_index":18760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dichloroaniline","exact_mass":160.98,"inchikey":"SDYWXFYBZPNOFX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":161.987,"smiles":"NC1=CC=C(Cl)C(Cl)=C1","spectrum_id":"CCMSLIB00017430754","spectrum_index":18761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.138,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.145,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017430755","spectrum_index":18762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-anisidine","exact_mass":123.068,"inchikey":"BHAAPTBBJKJZER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":124.075,"smiles":"NC1=CC=C(OC)C=C1","spectrum_id":"CCMSLIB00017430756","spectrum_index":18763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodoaniline","exact_mass":218.955,"inchikey":"UBPDKIDWEADHPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.962,"smiles":"NC1=CC=CC=C1I","spectrum_id":"CCMSLIB00017430758","spectrum_index":18764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"pyrazin-2-amine","exact_mass":95.0483,"inchikey":"XFTQRUTUGRCSGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.0553,"smiles":"NC1=NC=CN=C1","spectrum_id":"CCMSLIB00017430760","spectrum_index":18765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dopamine","exact_mass":153.079,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.086,"smiles":"NCCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00017430761","spectrum_index":18766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.121,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.128,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017430762","spectrum_index":18767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-acetylpyrrole","exact_mass":109.053,"inchikey":"IGJQUJNPMOYEJY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":110.06,"smiles":"O=C(C1=CC=CN1)C","spectrum_id":"CCMSLIB00017430763","spectrum_index":18768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methylindole-3-carboxaldehyde","exact_mass":159.069,"inchikey":"ZTNQWTPWKNDRNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":160.076,"smiles":"O=CC1=CNC2=C1C=C(C)C=C2","spectrum_id":"CCMSLIB00017430764","spectrum_index":18769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_cinchonine","exact_mass":668.456,"inchikey":"WKKOXWPJGQJQHM-NVBQLENXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.463,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430765","spectrum_index":18770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_farnesol","exact_mass":596.48,"inchikey":"NXIQVGVJVWTIFB-YBFBWIOMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.487,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430766","spectrum_index":18771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430769","spectrum_index":18772},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_1-octadecanol","exact_mass":644.574,"inchikey":"JDJDTPVMVGSFCQ-NDQAUNKESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.556,"smiles":"CCCCCCCCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430770","spectrum_index":18773},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_2-ethylphenol","exact_mass":496.354,"inchikey":"FIZUEXAGDVZLFF-IWJGHSQQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.336,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430772","spectrum_index":18774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_(R)-(-)-methyl mandelate","exact_mass":540.347,"inchikey":"QSYUSAZIDWYNCW-GFJYSVNTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.354,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017430775","spectrum_index":18775},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_chenodeoxycholic acid","exact_mass":766.575,"inchikey":"JRGJVZAWJNPIGM-WUJHHOEESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":730.556,"smiles":"C[C@H](CCC(=O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430778","spectrum_index":18776},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_chenodeoxycholic acid","exact_mass":766.575,"inchikey":"JRGJVZAWJNPIGM-WUJHHOEESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":712.132,"smiles":"C[C@H](CCC(=O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430779","spectrum_index":18777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_chenodeoxycholic acid","exact_mass":766.575,"inchikey":"JRGJVZAWJNPIGM-WUJHHOEESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":767.582,"smiles":"C[C@H](CCC(=O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430780","spectrum_index":18778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_(R)-(-)-methyl mandelate","exact_mass":526.329,"inchikey":"YNQHQDWMPGETHU-FMQNLCFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.336,"smiles":"C[C@H](CCC(=O)OC(=O)[C@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430782","spectrum_index":18779},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_D(-)-Fructose","exact_mass":554.346,"inchikey":"CCSTXGOVTSAXFT-YRGLFHEJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.327,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430783","spectrum_index":18780},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_D(-)-Fructose","exact_mass":554.346,"inchikey":"CCSTXGOVTSAXFT-YRGLFHEJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.903,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430784","spectrum_index":18781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_2-amino-2-methyl-1-propanol","exact_mass":463.367,"inchikey":"YTHBONLPIJZFQE-FMGXKLSHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.374,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430787","spectrum_index":18782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_2-butene-1,4-diol","exact_mass":462.332,"inchikey":"IIKVJNFSZSVVLY-UVCNQSAWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.339,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430788","spectrum_index":18783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_1,8-Octanediol","exact_mass":520.407,"inchikey":"RZRDUNUVYCTUFS-OGBDEUCGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.414,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430789","spectrum_index":18784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_tetraethylene glycol","exact_mass":568.399,"inchikey":"VFNWPFJMSVDKQD-OGBDEUCGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.406,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430791","spectrum_index":18785},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_D-Mannitol","exact_mass":556.362,"inchikey":"KHLYZCMPDBCSLS-YZNJJMQISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.343,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430793","spectrum_index":18786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_D-Mannitol","exact_mass":556.362,"inchikey":"KHLYZCMPDBCSLS-YZNJJMQISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.369,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430795","spectrum_index":18787},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_D(-)-Fructose","exact_mass":554.346,"inchikey":"HGOYXKUUBOUAGQ-YRGLFHEJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.903,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430797","spectrum_index":18788},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_bisphenol A","exact_mass":602.398,"inchikey":"WPPOHVJVQXZILA-HCXQGJHKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.379,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430800","spectrum_index":18789},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_estrone","exact_mass":644.445,"inchikey":"WRGLEZXMSJEOAJ-JSUUMHDTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.426,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430803","spectrum_index":18790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_catechol","exact_mass":484.32,"inchikey":"AFLUFDKNJQUJBP-RIZSYWGCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.327,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430806","spectrum_index":18791},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_kojic acid","exact_mass":516.31,"inchikey":"MNGIQNGXTZSTTD-AGEBKENJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.291,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430808","spectrum_index":18792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA_kojic acid","exact_mass":516.31,"inchikey":"MNGIQNGXTZSTTD-AGEBKENJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.317,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430810","spectrum_index":18793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017430811","spectrum_index":18794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430812","spectrum_index":18795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.163,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.17,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430814","spectrum_index":18796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CDCA","exact_mass":392.293,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.3,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017430815","spectrum_index":18797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430817","spectrum_index":18798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430819","spectrum_index":18799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_cinchonine","exact_mass":654.438,"inchikey":"RIDXZABGDLCKHJ-IQGYKOJMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":655.445,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430820","spectrum_index":18800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_farnesol","exact_mass":582.464,"inchikey":"QFXVXEDVZKCMPX-CBCRNVMJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.471,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430821","spectrum_index":18801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430822","spectrum_index":18802},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_chimyl alcohol","exact_mass":676.563,"inchikey":"SBCWTOJGGMYIEI-TXHCQUJLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":640.544,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430823","spectrum_index":18803},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_methyl 4-hydroxyphenylacetate","exact_mass":526.329,"inchikey":"CJNMXSHBWZEHCE-KSJCANJNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.31,"smiles":"COC(=O)Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)CC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017430825","spectrum_index":18804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_syringaldehyde","exact_mass":542.324,"inchikey":"GRPIWZQKGIFUEK-BPNNMZLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.331,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430829","spectrum_index":18805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_methyl 4-hydroxyphenylacetate","exact_mass":512.311,"inchikey":"VNEGTSUXSBTYFT-SCWMANCISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.318,"smiles":"C[C@H](CC(=O)OC(=O)Cc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430831","spectrum_index":18806},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"OOVCLDKPVUADAV-LYHRXPQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.341,"smiles":"C[C@H](CC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430832","spectrum_index":18807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_D(-)-Fructose","exact_mass":540.329,"inchikey":"WCQRQXQYWZVZTQ-JBNUVHLOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.336,"smiles":"C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430835","spectrum_index":18808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_2-amino-2-methyl-1-propanol","exact_mass":449.35,"inchikey":"HWOWGMJCYUCAGN-JGRKEIDYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.357,"smiles":"C[C@H](CC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430838","spectrum_index":18809},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"DXPCTUYMFKRNDP-LYHRXPQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.341,"smiles":"C[C@H](CC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430840","spectrum_index":18810},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"DXPCTUYMFKRNDP-LYHRXPQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.917,"smiles":"C[C@H](CC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430841","spectrum_index":18811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"DXPCTUYMFKRNDP-LYHRXPQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.367,"smiles":"C[C@H](CC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430843","spectrum_index":18812},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_2-butene-1,4-diol","exact_mass":448.318,"inchikey":"ICYJXPNOUROYFE-IDGGUHJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.299,"smiles":"C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430846","spectrum_index":18813},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_tetraethylene glycol","exact_mass":554.381,"inchikey":"VHKCLEIPFTYQKO-BBZDSBIZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.362,"smiles":"C[C@H](CC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430851","spectrum_index":18814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_tetraethylene glycol","exact_mass":554.381,"inchikey":"VHKCLEIPFTYQKO-BBZDSBIZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.388,"smiles":"C[C@H](CC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430853","spectrum_index":18815},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_D-Mannitol","exact_mass":542.344,"inchikey":"LKFWZOSEJIOGAU-CFCBKWDGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.326,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430856","spectrum_index":18816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_D-Mannitol","exact_mass":542.344,"inchikey":"LKFWZOSEJIOGAU-CFCBKWDGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.351,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430858","spectrum_index":18817},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_D(+)-galactose","exact_mass":540.329,"inchikey":"WWEDBAHOPWNDRR-YRPGOAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.31,"smiles":"C[C@H](CC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430860","spectrum_index":18818},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_D(+)-galactose","exact_mass":540.329,"inchikey":"WWEDBAHOPWNDRR-YRPGOAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.886,"smiles":"C[C@H](CC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430861","spectrum_index":18819},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_D-Mannitol","exact_mass":542.344,"inchikey":"KKUWDVJYJCOQLS-CFCBKWDGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.325,"smiles":"C[C@H](CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430864","spectrum_index":18820},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_bisphenol A","exact_mass":588.38,"inchikey":"RPPMUEVHODYROZ-ZTOGBMFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.361,"smiles":"C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430866","spectrum_index":18821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_bisphenol A","exact_mass":588.372,"inchikey":"RPPMUEVHODYROZ-ZTOGBMFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.379,"smiles":"C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430868","spectrum_index":18822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_2-hydroxy-4-methoxybenzaldehyde","exact_mass":498.297,"inchikey":"NANWRELIDMJBBY-VXXVTFETSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.304,"smiles":"C[C@H](CC(=O)Oc1ccc(C=O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430870","spectrum_index":18823},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_hydroquinone","exact_mass":470.302,"inchikey":"FYIRJXGYMJAALM-VJUKAPSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.283,"smiles":"C[C@H](CC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430871","spectrum_index":18824},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_kojic acid","exact_mass":502.293,"inchikey":"CJTAEJMPVLHPJH-WFDLVGPFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.274,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430874","spectrum_index":18825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"norursodeoxycholic-acid_kojic acid","exact_mass":502.293,"inchikey":"CJTAEJMPVLHPJH-WFDLVGPFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.3,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017430876","spectrum_index":18826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017430878","spectrum_index":18827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.047,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017430880","spectrum_index":18828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430881","spectrum_index":18829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430883","spectrum_index":18830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430886","spectrum_index":18831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430887","spectrum_index":18832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430891","spectrum_index":18833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.062,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017430892","spectrum_index":18834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.035,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.042,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017430893","spectrum_index":18835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430894","spectrum_index":18836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.166,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.173,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430896","spectrum_index":18837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.025,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.032,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017430898","spectrum_index":18838},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic acid","exact_mass":392.296,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.277,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017430899","spectrum_index":18839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.213,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.22,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430900","spectrum_index":18840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.178,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.185,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017430902","spectrum_index":18841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_4-hydroxybenzaldehyde","exact_mass":500.313,"inchikey":"DGZXRHZOTPZVPD-UXYRZSKGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.32,"smiles":"C/C(C=O)=C\\C=COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430903","spectrum_index":18842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_cinchonine","exact_mass":682.435,"inchikey":"NTOGRRKKVBJUCH-IGXGPFQHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":683.441,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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(=O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017430904","spectrum_index":18843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_farnesol","exact_mass":610.458,"inchikey":"CYLNDMDCZMSTBM-BFVJHGLVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.465,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430905","spectrum_index":18844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_3-methyl-2-buten-1-ol","exact_mass":474.336,"inchikey":"LSLIERIFBLVUQZ-RIVYKNMTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.343,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430908","spectrum_index":18845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_3-methyl-2-butanol","exact_mass":476.352,"inchikey":"NHHGGMFSLITSLS-LDONNGNLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.359,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430911","spectrum_index":18846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017430913","spectrum_index":18847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2-butanediol","exact_mass":478.332,"inchikey":"KACDBRCUSNMTPP-IARLFSMRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.339,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430916","spectrum_index":18848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-methyl-3-pentanol","exact_mass":490.367,"inchikey":"WDPUNGGWZAMMON-NFUYAAKCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.374,"smiles":"CCC(OC(=O)CC[C@@H](C)[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(=O)[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017430919","spectrum_index":18849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_5-nonanol","exact_mass":532.413,"inchikey":"MPNFMTNAHJWEND-FLRCPEAFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.42,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430921","spectrum_index":18850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_dl-2-octanol","exact_mass":518.398,"inchikey":"JEKASLITBVKULJ-IZXDFHRZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.405,"smiles":"CCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430924","spectrum_index":18851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-deccen-1-ol","exact_mass":544.413,"inchikey":"OQKGFXYQLIKBOE-QBUNMYAWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.42,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430925","spectrum_index":18852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-decanol","exact_mass":546.428,"inchikey":"OKCSFBSGXTYRRZ-CBXWLCHGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.435,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430926","spectrum_index":18853},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_chimyl alcohol","exact_mass":704.559,"inchikey":"PTWNIFMYDGHJFI-WETDOQHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":668.54,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430927","spectrum_index":18854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_chimyl alcohol","exact_mass":704.559,"inchikey":"PTWNIFMYDGHJFI-WETDOQHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":705.566,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430929","spectrum_index":18855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_(S)-(+)-2-hexanol","exact_mass":490.368,"inchikey":"LTYIDYDAOHLHPU-PPJIQSSTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.375,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430934","spectrum_index":18856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_(S)-(-)-2-methyl-1-butanol","exact_mass":476.353,"inchikey":"OCQXCABROIVGJM-NTDMNDPHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.36,"smiles":"CC[C@H](C)COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430935","spectrum_index":18857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-ethylphenol","exact_mass":510.335,"inchikey":"JRMJOGLPYQVIBD-BZNUTIQSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.342,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430936","spectrum_index":18858},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":420.292,"inchikey":"LGWDBNNCYKGKFM-DFAIRORGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.273,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430939","spectrum_index":18859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":420.291,"inchikey":"LGWDBNNCYKGKFM-DFAIRORGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.298,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430941","spectrum_index":18860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_methyl 4-hydroxyphenylacetate","exact_mass":554.323,"inchikey":"LTFWNYCYLIMZLF-SGHHJJQPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.33,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017430945","spectrum_index":18861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-amino-2-methyl-1-propanol","exact_mass":477.347,"inchikey":"NBGLXPRCQPIGIZ-JVAUWGFBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.354,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430948","spectrum_index":18862},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-butene-1,4-diol","exact_mass":476.317,"inchikey":"XHOHEGOHPQWAAZ-QVRKFBGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.298,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430950","spectrum_index":18863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_2-butene-1,4-diol","exact_mass":476.317,"inchikey":"XHOHEGOHPQWAAZ-QVRKFBGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.324,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430952","spectrum_index":18864},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2,6-trihydroxyhexane","exact_mass":522.357,"inchikey":"BMXFUYFFLWXSDM-QLWKDAKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.338,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430955","spectrum_index":18865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,2,6-trihydroxyhexane","exact_mass":522.357,"inchikey":"BMXFUYFFLWXSDM-QLWKDAKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.364,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430957","spectrum_index":18866},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,3-propanediol","exact_mass":464.316,"inchikey":"FADRUDGCUMOSAD-USDKYCQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.297,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430960","spectrum_index":18867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_1,3-propanediol","exact_mass":464.316,"inchikey":"FADRUDGCUMOSAD-USDKYCQXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.323,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430962","spectrum_index":18868},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":450.303,"inchikey":"WFSMMEZFGMSEMB-GYPHWSFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.284,"smiles":"C[C@H](CCC(=O)OCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430965","spectrum_index":18869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":450.303,"inchikey":"WFSMMEZFGMSEMB-GYPHWSFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.31,"smiles":"C[C@H](CCC(=O)OCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430967","spectrum_index":18870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":494.325,"inchikey":"LRGNVDZGKISZIB-QVRKFBGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.332,"smiles":"C[C@H](CCC(=O)OCCOCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430969","spectrum_index":18871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_tetraethylene glycol","exact_mass":582.377,"inchikey":"IEBDKKIXBKDUHV-VIDFLOSFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.384,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430972","spectrum_index":18872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D-Mannitol","exact_mass":570.34,"inchikey":"AEPMDGQSTWJRFV-IOMIDJKZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.347,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430975","spectrum_index":18873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D(+)-galactose","exact_mass":568.325,"inchikey":"PKFUMYGTWIWNDM-PZMWRFCWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.332,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430977","spectrum_index":18874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_kojic acid","exact_mass":530.288,"inchikey":"SBWVUTHVFGCGJN-AVADFBKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.295,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430978","spectrum_index":18875},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_benzyl alcohol","exact_mass":496.32,"inchikey":"AJKBMYHBOAUKCD-NVHREJONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.301,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430979","spectrum_index":18876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_benzyl alcohol","exact_mass":496.32,"inchikey":"AJKBMYHBOAUKCD-NVHREJONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.327,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430981","spectrum_index":18877},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D(+)-galactose","exact_mass":568.325,"inchikey":"KIZCPHVQWDIKMF-PXLFCBFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.306,"smiles":"C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430983","spectrum_index":18878},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D(+)-galactose","exact_mass":568.325,"inchikey":"KIZCPHVQWDIKMF-PXLFCBFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.882,"smiles":"C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430984","spectrum_index":18879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_D(+)-galactose","exact_mass":568.324,"inchikey":"KIZCPHVQWDIKMF-PXLFCBFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.331,"smiles":"C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430986","spectrum_index":18880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_bisphenol A","exact_mass":616.375,"inchikey":"FBPQGTZUDDRULX-MVHZYYCESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.382,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430990","spectrum_index":18881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_hydroquinone","exact_mass":498.299,"inchikey":"CIVYPJWTJSSWNT-QMFUNCBTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.306,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430993","spectrum_index":18882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k_estrone","exact_mass":658.423,"inchikey":"FKTNGFSUULNTIZ-CRYTXMLHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":659.43,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017430996","spectrum_index":18883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.059,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.066,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017430998","spectrum_index":18884},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.164,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.145,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017430999","spectrum_index":18885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431001","spectrum_index":18886},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-DMMBONCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.257,"smiles":"O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017431002","spectrum_index":18887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12k","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-DMMBONCOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.283,"smiles":"O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017431004","spectrum_index":18888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.213,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.22,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431005","spectrum_index":18889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431007","spectrum_index":18890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-amino-6-bromopyridine","exact_mass":171.963,"inchikey":"BKLJUYPLUWUEOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.97,"smiles":"BrC1=CC=CC(N)=N1","spectrum_id":"CCMSLIB00017431008","spectrum_index":18891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"indoline","exact_mass":119.073,"inchikey":"LPAGFVYQRIESJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":120.08,"smiles":"C12=C(NCC2)C=CC=C1","spectrum_id":"CCMSLIB00017431009","spectrum_index":18892},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_isoamylamine","exact_mass":461.39,"inchikey":"YDMFBNSNJMJBGK-DPPLSPNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.371,"smiles":"CC(C)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431011","spectrum_index":18893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_isoamylamine","exact_mass":461.388,"inchikey":"YDMFBNSNJMJBGK-DPPLSPNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.395,"smiles":"CC(C)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431013","spectrum_index":18894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_isobutylamine","exact_mass":447.374,"inchikey":"PFOASAPQXOSIIM-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.381,"smiles":"CC(C)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431015","spectrum_index":18895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-metylindole","exact_mass":131.073,"inchikey":"ZFRKQXVRDFCRJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.08,"smiles":"CC1=CNC2=C1C=CC=C2","spectrum_id":"CCMSLIB00017431017","spectrum_index":18896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_hexylamine","exact_mass":475.404,"inchikey":"QBKBORJXWCIYDL-KJJSHBOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.411,"smiles":"CCCCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431018","spectrum_index":18897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl vanillate","exact_mass":182.058,"inchikey":"BVWTXUYLKBHMOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"COC1=CC(C(OC)=O)=CC=C1O","spectrum_id":"CCMSLIB00017431019","spectrum_index":18898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_3-methoxytyramine","exact_mass":541.376,"inchikey":"UHQCMXLGQRJQEW-APMYDVHBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.383,"smiles":"COc1cc(CCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)ccc1O","spectrum_id":"CCMSLIB00017431021","spectrum_index":18899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_4-methoxybenzylamine","exact_mass":511.367,"inchikey":"SXQVUYJKMHMQFB-CWULNNSLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":512.374,"smiles":"COc1ccc(CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431023","spectrum_index":18900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_3,4-dimethoxybenzyl amine","exact_mass":541.375,"inchikey":"BULOAMAOUWFVCO-APMYDVHBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":542.382,"smiles":"COc1ccc(CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1OC","spectrum_id":"CCMSLIB00017431025","spectrum_index":18901},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_3-(methylthio)propylamine","exact_mass":479.344,"inchikey":"REHVGPYPSIFDGY-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.325,"smiles":"CSCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431026","spectrum_index":18902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_3-(methylthio)propylamine","exact_mass":479.344,"inchikey":"REHVGPYPSIFDGY-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.351,"smiles":"CSCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431028","spectrum_index":18903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_dimethylamine","exact_mass":419.343,"inchikey":"PUWBJSCWMUZYEA-VAYUFCLWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.35,"smiles":"C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431031","spectrum_index":18904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":563.357,"inchikey":"ARYKPIRQGOSLHG-NRLGVWDQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.364,"smiles":"C[C@H](CCC(=O)N(C)Cc1ccc(C(F)(F)F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431032","spectrum_index":18905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_diethanolamine","exact_mass":479.362,"inchikey":"LISORJXNPJCXRG-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.369,"smiles":"C[C@H](CCC(=O)N(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431033","spectrum_index":18906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_piperazine","exact_mass":460.367,"inchikey":"HRKRLZUUKPJFJX-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.374,"smiles":"C[C@H](CCC(=O)N1CCNCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431035","spectrum_index":18907},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_morpholine","exact_mass":461.352,"inchikey":"FGYUBFCPFZQMKU-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.333,"smiles":"C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431036","spectrum_index":18908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_morpholine","exact_mass":461.352,"inchikey":"FGYUBFCPFZQMKU-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.358,"smiles":"C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431038","spectrum_index":18909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_allantoin","exact_mass":532.326,"inchikey":"UTFWMUYASZZXFQ-IWEAVLDNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.333,"smiles":"C[C@H](CCC(=O)NC(=O)NC1NC(=O)NC1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431039","spectrum_index":18910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_benzamide","exact_mass":495.339,"inchikey":"XRDKKMRAVFUEDF-ARRYJEOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.346,"smiles":"C[C@H](CCC(=O)NC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431040","spectrum_index":18911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_amantadine","exact_mass":525.424,"inchikey":"VQYUYUBZYTWAAO-HWVHKHBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":526.431,"smiles":"C[C@H](CCC(=O)NC12CC3CC(CC(C3)C1)C2)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431041","spectrum_index":18912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_serotonin","exact_mass":550.376,"inchikey":"QKFAFBKKSKHJCY-BOCSTNQWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":551.383,"smiles":"C[C@H](CCC(=O)NCCc1c[nH]c2ccc(O)cc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431043","spectrum_index":18913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_3,5-bistrifluoromethyl benzylamine","exact_mass":617.328,"inchikey":"MYWJPKXOLCQSFD-LXCZABFCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":618.335,"smiles":"C[C@H](CCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431047","spectrum_index":18914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_4-trifluoromethylbenzylamine","exact_mass":549.342,"inchikey":"NZSORMCQUPNQBR-MKARAGLESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.349,"smiles":"C[C@H](CCC(=O)NCc1ccc(C(F)(F)F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431049","spectrum_index":18915},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_4-fluorobenzylamine","exact_mass":499.347,"inchikey":"WKZJRTREHAYNCS-VOHZTSAGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.328,"smiles":"C[C@H](CCC(=O)NCc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431050","spectrum_index":18916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_4-fluorobenzylamine","exact_mass":499.347,"inchikey":"WKZJRTREHAYNCS-VOHZTSAGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.354,"smiles":"C[C@H](CCC(=O)NCc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431052","spectrum_index":18917},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_benzyl amine","exact_mass":481.358,"inchikey":"UHYHALRBUMIQDC-ZZLQJFCYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.339,"smiles":"C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431053","spectrum_index":18918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_benzyl amine","exact_mass":481.358,"inchikey":"UHYHALRBUMIQDC-ZZLQJFCYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.365,"smiles":"C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431055","spectrum_index":18919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_pyrazin-2-amine","exact_mass":469.322,"inchikey":"CLQVTXXAXZRBEY-YCHOJBIXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.329,"smiles":"C[C@H](CCC(=O)Nc1cnccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431056","spectrum_index":18920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_3,4-dimethylaniline","exact_mass":495.371,"inchikey":"KXRYRYILVXRNEU-PHCNTFQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.378,"smiles":"Cc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1C","spectrum_id":"CCMSLIB00017431057","spectrum_index":18921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":189.079,"inchikey":"YMSMEZAYZIYFGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.086,"smiles":"FC(C1=CC=C(C=C1)CNC)(F)F","spectrum_id":"CCMSLIB00017431058","spectrum_index":18922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.084,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.091,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017431059","spectrum_index":18923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"adenine","exact_mass":135.054,"inchikey":"GFFGJBXGBJISGV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.061,"smiles":"NC1=C2C(N=CN2)=NC=N1","spectrum_id":"CCMSLIB00017431060","spectrum_index":18924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-bromoaniline","exact_mass":170.968,"inchikey":"WDFQBORIUYODSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":171.975,"smiles":"NC1=CC=C(Br)C=C1","spectrum_id":"CCMSLIB00017431061","spectrum_index":18925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethylaniline","exact_mass":121.088,"inchikey":"DOLQYFPDPKPQSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.095,"smiles":"NC1=CC=C(C)C(C)=C1","spectrum_id":"CCMSLIB00017431062","spectrum_index":18926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.139,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017431063","spectrum_index":18927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-anisidine","exact_mass":123.068,"inchikey":"BHAAPTBBJKJZER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":124.075,"smiles":"NC1=CC=C(OC)C=C1","spectrum_id":"CCMSLIB00017431064","spectrum_index":18928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-chloroaniline","exact_mass":127.018,"inchikey":"PNPCRKVUWYDDST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":128.025,"smiles":"NC1=CC=CC(Cl)=C1","spectrum_id":"CCMSLIB00017431065","spectrum_index":18929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-iodoaniline","exact_mass":218.955,"inchikey":"UBPDKIDWEADHPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.962,"smiles":"NC1=CC=CC=C1I","spectrum_id":"CCMSLIB00017431066","spectrum_index":18930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-diaminopyridine","exact_mass":109.063,"inchikey":"ZZYXNRREDYWPLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":110.07,"smiles":"NC1=CC=CN=C1N","spectrum_id":"CCMSLIB00017431068","spectrum_index":18931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-aminopyridine","exact_mass":94.0532,"inchikey":"NUKYPUAOHBNCPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":95.0602,"smiles":"NC1=CC=NC=C1","spectrum_id":"CCMSLIB00017431069","spectrum_index":18932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017431070","spectrum_index":18933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzamide","exact_mass":121.052,"inchikey":"KXDAEFPNCMNJSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.059,"smiles":"O=C(N)C1=CC=CC=C1","spectrum_id":"CCMSLIB00017431071","spectrum_index":18934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-methylindole-3-carboxaldehyde","exact_mass":159.068,"inchikey":"ZTNQWTPWKNDRNF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":160.075,"smiles":"O=CC1=CNC2=C1C=C(C)C=C2","spectrum_id":"CCMSLIB00017431072","spectrum_index":18935},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA","exact_mass":392.297,"inchikey":"KXGVEGMKQFWNSR-LLQZFEROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.278,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1","spectrum_id":"CCMSLIB00017431073","spectrum_index":18936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_4-hydroxybenzaldehyde","exact_mass":486.332,"inchikey":"GDNXFKNRSJWFRL-RRXBQNDRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.339,"smiles":"C/C(C=O)=C\\C=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431076","spectrum_index":18937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_cinchonine","exact_mass":668.455,"inchikey":"QSFXBCQZDDEYLK-RLVGBWLFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.462,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431079","spectrum_index":18938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_farnesol","exact_mass":596.479,"inchikey":"XETQTBZRUXASJJ-GNJSDFAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":597.486,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431080","spectrum_index":18939},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_3-methyl-2-butanol","exact_mass":462.37,"inchikey":"WJCMXXVTVTVODO-MUEYJPQYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.352,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431083","spectrum_index":18940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431086","spectrum_index":18941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_L(-)-menthol","exact_mass":530.432,"inchikey":"GBRFXNQHTTVUBR-LYNSGAOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.439,"smiles":"CC1CCC(C(C)C)C(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)C1","spectrum_id":"CCMSLIB00017431087","spectrum_index":18942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2-butanediol","exact_mass":464.35,"inchikey":"MMOXKVYHOQJQSD-LGFUDXITSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.357,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431088","spectrum_index":18943},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-heptanol","exact_mass":490.401,"inchikey":"HMAVBWOUXNVPAJ-NUCKJKKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.382,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431090","spectrum_index":18944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-heptanol","exact_mass":490.401,"inchikey":"HMAVBWOUXNVPAJ-NUCKJKKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.408,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431092","spectrum_index":18945},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_(S)-(+)-2-hexanol","exact_mass":476.386,"inchikey":"JKRQAUJPSBEWJY-HMJGQOCNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.367,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431095","spectrum_index":18946},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-ethylphenol","exact_mass":496.355,"inchikey":"FTILDQKJSKFQSY-AHXXUNFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.336,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431097","spectrum_index":18947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-ethylphenol","exact_mass":496.355,"inchikey":"FTILDQKJSKFQSY-AHXXUNFLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.362,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431099","spectrum_index":18948},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_methyl 4-hydroxyphenylacetate","exact_mass":540.345,"inchikey":"ISULEKCXAHGCKA-SCFFEKJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.326,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431104","spectrum_index":18949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_methyl 4-hydroxyphenylacetate","exact_mass":540.345,"inchikey":"ISULEKCXAHGCKA-SCFFEKJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.352,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431106","spectrum_index":18950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_chenodeoxycholic acid","exact_mass":766.574,"inchikey":"CFLMKSATCSSDCC-BZJXORJWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":767.581,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7CC[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431110","spectrum_index":18951},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"CHQOZXWUHOXAOF-MRMAEQTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.326,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431112","spectrum_index":18952},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"CHQOZXWUHOXAOF-MRMAEQTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431113","spectrum_index":18953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"CHQOZXWUHOXAOF-MRMAEQTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.352,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431115","spectrum_index":18954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-amino-2-methyl-1-propanol","exact_mass":463.366,"inchikey":"UZNWKOFIVOWMHH-YCHOJBIXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.373,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431118","spectrum_index":18955},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-butene-1,4-diol","exact_mass":462.335,"inchikey":"BYDUSYQNTZPZDN-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.316,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431119","spectrum_index":18956},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-butene-1,4-diol","exact_mass":462.335,"inchikey":"BYDUSYQNTZPZDN-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.892,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431120","spectrum_index":18957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_2-butene-1,4-diol","exact_mass":462.335,"inchikey":"BYDUSYQNTZPZDN-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.342,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431122","spectrum_index":18958},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2,6-trihydroxyhexane","exact_mass":508.375,"inchikey":"FQMJJQVCKZGUIG-GUERFBEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.356,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431123","spectrum_index":18959},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2,6-trihydroxyhexane","exact_mass":508.375,"inchikey":"FQMJJQVCKZGUIG-GUERFBEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.932,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431124","spectrum_index":18960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,2,6-trihydroxyhexane","exact_mass":508.375,"inchikey":"FQMJJQVCKZGUIG-GUERFBEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.382,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431126","spectrum_index":18961},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,3-propanediol","exact_mass":450.334,"inchikey":"OSVYQXUNCDBBBR-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.315,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431128","spectrum_index":18962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_1,3-propanediol","exact_mass":450.335,"inchikey":"OSVYQXUNCDBBBR-DIENXTIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.342,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431130","spectrum_index":18963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_tetraethylene glycol","exact_mass":568.398,"inchikey":"OIBGFCISDQCCST-NKTABIPISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.405,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431132","spectrum_index":18964},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"DOJFXAGOVCXVRI-CZSDNQEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.326,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431134","spectrum_index":18965},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"DOJFXAGOVCXVRI-CZSDNQEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431135","spectrum_index":18966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(-)-Fructose","exact_mass":554.345,"inchikey":"DOJFXAGOVCXVRI-CZSDNQEOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.352,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431137","spectrum_index":18967},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D-Mannitol","exact_mass":556.36,"inchikey":"HFQJPGZYIKKHKX-GGTFZFKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.341,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431138","spectrum_index":18968},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D-Mannitol","exact_mass":556.36,"inchikey":"HFQJPGZYIKKHKX-GGTFZFKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.917,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431139","spectrum_index":18969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D-Mannitol","exact_mass":556.36,"inchikey":"HFQJPGZYIKKHKX-GGTFZFKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.367,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431141","spectrum_index":18970},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(+)-galactose","exact_mass":554.345,"inchikey":"IQLNBGNBWHOVRN-KWKNTLQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.327,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431146","spectrum_index":18971},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(+)-galactose","exact_mass":554.345,"inchikey":"IQLNBGNBWHOVRN-KWKNTLQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431147","spectrum_index":18972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_D(+)-galactose","exact_mass":554.345,"inchikey":"IQLNBGNBWHOVRN-KWKNTLQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.352,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431149","spectrum_index":18973},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_bisphenol A","exact_mass":602.397,"inchikey":"PMONHLNCBIYGRX-FDNRZGQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.378,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431151","spectrum_index":18974},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_estrone","exact_mass":644.443,"inchikey":"PLZYNEIMRWHJPP-IMYDZQNZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.424,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431155","spectrum_index":18975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_kojic acid","exact_mass":516.307,"inchikey":"KLYDYMXEGIGUBW-ARFZLCBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.314,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431157","spectrum_index":18976},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DCA_p-cresol","exact_mass":482.34,"inchikey":"FTGRNCWTTVYZKI-WAEPSLEGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.321,"smiles":"Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431158","spectrum_index":18977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.048,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017431163","spectrum_index":18978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017431164","spectrum_index":18979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431165","spectrum_index":18980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431167","spectrum_index":18981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.027,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.034,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017431168","spectrum_index":18982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431174","spectrum_index":18983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431176","spectrum_index":18984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":532.35,"inchikey":"ODYDGUNOMHZTPB-FYHLVJJGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.357,"smiles":"COC(=C/CC=O)/C(=C/O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431178","spectrum_index":18985},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_syringaldehyde","exact_mass":556.339,"inchikey":"UXVPFGJOBXQZSD-PHZZZIADSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.32,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431179","spectrum_index":18986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_syringaldehyde","exact_mass":556.338,"inchikey":"UXVPFGJOBXQZSD-PHZZZIADSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.345,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431181","spectrum_index":18987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_1,2,6-trihydroxyhexane","exact_mass":508.375,"inchikey":"FQMJJQVCKZGUIG-GUERFBEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.382,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431184","spectrum_index":18988},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_tetraethylene glycol","exact_mass":480.347,"inchikey":"RUXXGGSTSIWGMZ-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.329,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431185","spectrum_index":18989},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_tetraethylene glycol","exact_mass":480.348,"inchikey":"RUXXGGSTSIWGMZ-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.905,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431186","spectrum_index":18990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_tetraethylene glycol","exact_mass":480.346,"inchikey":"RUXXGGSTSIWGMZ-BJICXTOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.353,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431188","spectrum_index":18991},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_tetraethylene glycol","exact_mass":524.37,"inchikey":"JRTMOBLCMMKFMY-KJJSHBOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.351,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431190","spectrum_index":18992},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_tetraethylene glycol","exact_mass":524.37,"inchikey":"JRTMOBLCMMKFMY-KJJSHBOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.927,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431191","spectrum_index":18993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_tetraethylene glycol","exact_mass":524.37,"inchikey":"JRTMOBLCMMKFMY-KJJSHBOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.377,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431193","spectrum_index":18994},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_chimyl alcohol","exact_mass":466.333,"inchikey":"NAAUOFNNKYXWIW-XMPBFCCXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.314,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431196","spectrum_index":18995},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_chimyl alcohol","exact_mass":466.334,"inchikey":"NAAUOFNNKYXWIW-XMPBFCCXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.891,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431197","spectrum_index":18996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_chimyl alcohol","exact_mass":466.331,"inchikey":"NAAUOFNNKYXWIW-XMPBFCCXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.338,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431199","spectrum_index":18997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Hyocholic-acid_kojic acid","exact_mass":516.305,"inchikey":"HOXJAAICJLGJPE-ARFZLCBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.312,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431201","spectrum_index":18998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.062,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017431203","spectrum_index":18999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431204","spectrum_index":19000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431206","spectrum_index":19001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"catechol","exact_mass":110.037,"inchikey":"YCIMNLLNPGFGHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":111.044,"smiles":"OC1=CC=CC=C1O","spectrum_id":"CCMSLIB00017431208","spectrum_index":19002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.115,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.122,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017431209","spectrum_index":19003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431210","spectrum_index":19004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431212","spectrum_index":19005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a_chimyl alcohol","exact_mass":674.583,"inchikey":"LTANBDSIUWBINI-DANKQSBYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":675.59,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431213","spectrum_index":19006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a_3-hydroxybenzaldehyde","exact_mass":480.321,"inchikey":"NHALLCWPCVKWCJ-MOMDXBLESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.328,"smiles":"C[C@H](CCC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431215","spectrum_index":19007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431218","spectrum_index":19008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017431221","spectrum_index":19009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017431223","spectrum_index":19010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017431224","spectrum_index":19011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a_2-butene-1,4-diol","exact_mass":432.325,"inchikey":"VUODZOQOGUXJRS-JSZKKBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.332,"smiles":"C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431225","spectrum_index":19012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_3-methyl-2-butanol","exact_mass":458.334,"inchikey":"KFEMZCMKDVANMR-RZJOZWBYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.341,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431226","spectrum_index":19013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_2-methyl-3-pentanol","exact_mass":472.349,"inchikey":"RPRZGHDJYPDCQG-CAARZVIOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.356,"smiles":"CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C","spectrum_id":"CCMSLIB00017431229","spectrum_index":19014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_lauryl alcohol","exact_mass":556.443,"inchikey":"OAEKSPZWLHEPQR-QGYRKEDASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.45,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431230","spectrum_index":19015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_2-amino-2-methyl-1-propanol","exact_mass":459.33,"inchikey":"VMRJXSNUUYLRCG-WATDNWPNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.337,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431232","spectrum_index":19016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_2-butene-1,4-diol","exact_mass":458.298,"inchikey":"BNZBRACWYFAQQZ-KSGZHNTLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.305,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431233","spectrum_index":19017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_1,2,6-trihydroxyhexane","exact_mass":504.339,"inchikey":"GFFMSPBTCXHYBQ-KZBYMKRASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.346,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431235","spectrum_index":19018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_tetraethylene glycol","exact_mass":564.361,"inchikey":"NGXUKGQARXXMDD-LEAXTFCFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.368,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431239","spectrum_index":19019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_D-Mannitol","exact_mass":552.324,"inchikey":"HZCAFFYDEYYGSO-KMHFHDARSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.331,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431242","spectrum_index":19020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_D-Mannitol","exact_mass":552.323,"inchikey":"CPISARYJACCTKX-KMHFHDARSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.33,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431249","spectrum_index":19021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k_kojic acid","exact_mass":512.271,"inchikey":"OKGBOBCJGLGDNJ-BOROSPEXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.278,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431252","spectrum_index":19022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 6k","exact_mass":388.267,"inchikey":"AWINBLVINXVKTE-FSILYXOFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.274,"smiles":"O=C(C[C@@]12[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC1=O","spectrum_id":"CCMSLIB00017431253","spectrum_index":19023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic acid","exact_mass":392.295,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.302,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017431254","spectrum_index":19024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_4-hydroxybenzaldehyde","exact_mass":500.312,"inchikey":"DGZXRHZOTPZVPD-PWTPLRGNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.319,"smiles":"C/C(C=O)=C\\C=COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431255","spectrum_index":19025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-methyl-3-buten-2-ol","exact_mass":474.335,"inchikey":"RGRTYNRROMQBLJ-GSHNJGPQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.342,"smiles":"C=CC(C)(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431256","spectrum_index":19026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_cinchonine","exact_mass":682.437,"inchikey":"NTOGRRKKVBJUCH-AFJVZAKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":683.444,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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(=O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431259","spectrum_index":19027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_farnesol","exact_mass":610.46,"inchikey":"CYLNDMDCZMSTBM-IVMGQNIQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.467,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431260","spectrum_index":19028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_3-methyl-2-butanol","exact_mass":476.351,"inchikey":"NHHGGMFSLITSLS-YSGNHDPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.358,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431263","spectrum_index":19029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cholesterol","exact_mass":386.355,"inchikey":"HVYWMOMLDIMFJA-DPAQBDIFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.362,"smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C","spectrum_id":"CCMSLIB00017431265","spectrum_index":19030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431267","spectrum_index":19031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,2-butanediol","exact_mass":478.331,"inchikey":"JZKHEPSLZHTIHZ-BIAYHUNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.338,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431269","spectrum_index":19032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_5-nonanol","exact_mass":532.412,"inchikey":"MPNFMTNAHJWEND-QWZXEYBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.419,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431274","spectrum_index":19033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-heptanol","exact_mass":504.382,"inchikey":"XUHIURXLCKAUEG-XJESKGDPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.388,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431276","spectrum_index":19034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_dl-2-octanol","exact_mass":518.397,"inchikey":"JEKASLITBVKULJ-UIUOBIPZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.404,"smiles":"CCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431280","spectrum_index":19035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-deccen-1-ol","exact_mass":544.412,"inchikey":"OQKGFXYQLIKBOE-ASHZTPJXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.419,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431281","spectrum_index":19036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-decanol","exact_mass":546.427,"inchikey":"OKCSFBSGXTYRRZ-JPESIHSISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.434,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431282","spectrum_index":19037},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_lauryl alcohol","exact_mass":574.458,"inchikey":"OEDSXGLHQCMZBU-GGLWUNIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.44,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431284","spectrum_index":19038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_lauryl alcohol","exact_mass":574.458,"inchikey":"OEDSXGLHQCMZBU-GGLWUNIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.465,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431286","spectrum_index":19039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_(S)-(+)-2-hexanol","exact_mass":490.366,"inchikey":"LTYIDYDAOHLHPU-YXJKSMTNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.373,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431288","spectrum_index":19040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-ethylphenol","exact_mass":510.335,"inchikey":"JRMJOGLPYQVIBD-GOYWZWCBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.342,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431289","spectrum_index":19041},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_syringaldehyde","exact_mass":420.292,"inchikey":"LGWDBNNCYKGKFM-HZONSVGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.273,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431292","spectrum_index":19042},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_syringaldehyde","exact_mass":420.292,"inchikey":"LGWDBNNCYKGKFM-HZONSVGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.849,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431293","spectrum_index":19043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_syringaldehyde","exact_mass":420.291,"inchikey":"LGWDBNNCYKGKFM-HZONSVGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.298,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431295","spectrum_index":19044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_methyl 4-hydroxyphenylacetate","exact_mass":554.323,"inchikey":"LTFWNYCYLIMZLF-CIUXSFRSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.33,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431297","spectrum_index":19045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_syringaldehyde","exact_mass":570.318,"inchikey":"CMMZAHHEKXASDV-XHBQJBRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.325,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431300","spectrum_index":19046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_chenodeoxycholic acid","exact_mass":780.554,"inchikey":"ZQKBGMPPEAVISR-HWFDIRRJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":781.561,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7CC(=O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431302","spectrum_index":19047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_(R)-(-)-methyl mandelate","exact_mass":540.304,"inchikey":"GKKUYSPFHPZFKX-VBQIQPTBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.311,"smiles":"C[C@H](CCC(=O)OC(=O)[C@H](O)c1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431305","spectrum_index":19048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-amino-2-methyl-1-propanol","exact_mass":477.347,"inchikey":"NBGLXPRCQPIGIZ-FVMWLULASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.354,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431306","spectrum_index":19049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-butene-1,4-diol","exact_mass":476.315,"inchikey":"XHOHEGOHPQWAAZ-FLHSUBHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.322,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431309","spectrum_index":19050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,2,6-trihydroxyhexane","exact_mass":522.356,"inchikey":"BMXFUYFFLWXSDM-BPCOSPLKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.363,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431313","spectrum_index":19051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,3-propanediol","exact_mass":464.316,"inchikey":"FADRUDGCUMOSAD-IMLYGNJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.323,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431317","spectrum_index":19052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_tetraethylene glycol","exact_mass":582.376,"inchikey":"IEBDKKIXBKDUHV-MIODWPRXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.383,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431320","spectrum_index":19053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_D(-)-Fructose","exact_mass":568.324,"inchikey":"RGGWHHMRWRXUAT-JNLIOHTOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.331,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431324","spectrum_index":19054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_D-Mannitol","exact_mass":570.34,"inchikey":"AEPMDGQSTWJRFV-DUQYHWRSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.347,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431327","spectrum_index":19055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_kojic acid","exact_mass":530.287,"inchikey":"SBWVUTHVFGCGJN-VSRKWYIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.294,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431329","spectrum_index":19056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_benzyl alcohol","exact_mass":496.319,"inchikey":"AJKBMYHBOAUKCD-LYORYQPDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.326,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431330","spectrum_index":19057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_bisphenol A","exact_mass":616.377,"inchikey":"FBPQGTZUDDRULX-KGAJGWKVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.384,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431333","spectrum_index":19058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_estrone","exact_mass":658.426,"inchikey":"FKTNGFSUULNTIZ-PHNIYVFFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":659.433,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431336","spectrum_index":19059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_catechol","exact_mass":498.299,"inchikey":"RRTRYDYABURUEE-CXQCMWMQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.306,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017431338","spectrum_index":19060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431340","spectrum_index":19061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431342","spectrum_index":19062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.115,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.122,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017431343","spectrum_index":19063},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k","exact_mass":406.277,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.258,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017431344","spectrum_index":19064},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k","exact_mass":406.277,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.834,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017431345","spectrum_index":19065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k","exact_mass":406.276,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.283,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017431347","spectrum_index":19066},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic acid","exact_mass":392.298,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.279,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017431349","spectrum_index":19067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic acid","exact_mass":392.298,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.305,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017431351","spectrum_index":19068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431354","spectrum_index":19069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7k, 12k_farnesol","exact_mass":606.424,"inchikey":"ANUGLUNJONSZHH-SXIYIPGHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.431,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C","spectrum_id":"CCMSLIB00017431355","spectrum_index":19070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431357","spectrum_index":19071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431358","spectrum_index":19072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431360","spectrum_index":19073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431362","spectrum_index":19074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_cinchonine","exact_mass":654.438,"inchikey":"RIDXZABGDLCKHJ-KENMNJCTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":655.445,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431363","spectrum_index":19075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431365","spectrum_index":19076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_2-ethylphenol","exact_mass":482.345,"inchikey":"WDHODDQTPOPVQG-LYORYQPDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.352,"smiles":"CCc1ccccc1OC(=O)C[C@@H](C)[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":"CCMSLIB00017431366","spectrum_index":19077},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_methyl 4-hydroxyphenylacetate","exact_mass":526.329,"inchikey":"CJNMXSHBWZEHCE-VRLWVJTFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.31,"smiles":"COC(=O)Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017431368","spectrum_index":19078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_syringaldehyde","exact_mass":542.324,"inchikey":"GRPIWZQKGIFUEK-FVGSKZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.331,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)C[C@@H](C)[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":"CCMSLIB00017431372","spectrum_index":19079},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_chenodeoxycholic acid","exact_mass":752.559,"inchikey":"MPIVGOKISSQXNM-GKFFSDDCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":698.116,"smiles":"C[C@H](CC(=O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[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":"CCMSLIB00017431375","spectrum_index":19080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_methyl 4-hydroxyphenylacetate","exact_mass":512.313,"inchikey":"VNEGTSUXSBTYFT-GCVTXRPNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.32,"smiles":"C[C@H](CC(=O)OC(=O)Cc1ccc(O)cc1)[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":"CCMSLIB00017431377","spectrum_index":19081},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_D(-)-Fructose","exact_mass":540.329,"inchikey":"WCQRQXQYWZVZTQ-VQIYRKDQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.31,"smiles":"C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431379","spectrum_index":19082},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_D(-)-Fructose","exact_mass":540.329,"inchikey":"WCQRQXQYWZVZTQ-VQIYRKDQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.886,"smiles":"C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431380","spectrum_index":19083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_D(-)-Fructose","exact_mass":540.329,"inchikey":"WCQRQXQYWZVZTQ-VQIYRKDQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.336,"smiles":"C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431382","spectrum_index":19084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_2-amino-2-methyl-1-propanol","exact_mass":449.35,"inchikey":"HWOWGMJCYUCAGN-MKQJCDGFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.357,"smiles":"C[C@H](CC(=O)OCC(C)(C)N)[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":"CCMSLIB00017431385","spectrum_index":19085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_2-butene-1,4-diol","exact_mass":448.319,"inchikey":"ICYJXPNOUROYFE-WGWZZZELSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.326,"smiles":"C[C@H](CC(=O)OCC=CCO)[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":"CCMSLIB00017431387","spectrum_index":19086},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"MEPLRNRRXIMSDV-KSDDMCAOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.341,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017431390","spectrum_index":19087},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"MEPLRNRRXIMSDV-KSDDMCAOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.917,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017431391","spectrum_index":19088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_1,2,6-trihydroxyhexane","exact_mass":494.36,"inchikey":"MEPLRNRRXIMSDV-KSDDMCAOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.367,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017431393","spectrum_index":19089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_tetraethylene glycol","exact_mass":554.379,"inchikey":"VHKCLEIPFTYQKO-JORVUVBFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.386,"smiles":"C[C@H](CC(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017431398","spectrum_index":19090},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_D-Mannitol","exact_mass":542.345,"inchikey":"LKFWZOSEJIOGAU-ZCMLOFBWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.326,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431400","spectrum_index":19091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_D-Mannitol","exact_mass":542.345,"inchikey":"LKFWZOSEJIOGAU-ZCMLOFBWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.352,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431402","spectrum_index":19092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_benzyl alcohol","exact_mass":468.331,"inchikey":"LHQJXPJKHZGHRA-HLXOTOIPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.338,"smiles":"C[C@H](CC(=O)OCc1ccccc1)[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":"CCMSLIB00017431404","spectrum_index":19093},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_chenodeoxycholic acid","exact_mass":752.559,"inchikey":"IHMWBZONCGYGSY-KXKNTBCGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":716.54,"smiles":"C[C@H](CC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]12)[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":"CCMSLIB00017431407","spectrum_index":19094},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_D(-)-Fructose","exact_mass":540.329,"inchikey":"UWYLEVMYJNDKIT-VQIYRKDQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.886,"smiles":"C[C@H](CC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431409","spectrum_index":19095},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_D-Mannitol","exact_mass":542.344,"inchikey":"KKUWDVJYJCOQLS-ZCMLOFBWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.325,"smiles":"C[C@H](CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431412","spectrum_index":19096},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_D-Mannitol","exact_mass":542.344,"inchikey":"KKUWDVJYJCOQLS-ZCMLOFBWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.901,"smiles":"C[C@H](CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431413","spectrum_index":19097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_D-Mannitol","exact_mass":542.344,"inchikey":"KKUWDVJYJCOQLS-ZCMLOFBWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.351,"smiles":"C[C@H](CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431415","spectrum_index":19098},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_bisphenol A","exact_mass":588.381,"inchikey":"RPPMUEVHODYROZ-DYUWOKAPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.362,"smiles":"C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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":"CCMSLIB00017431416","spectrum_index":19099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_bisphenol A","exact_mass":588.37,"inchikey":"RPPMUEVHODYROZ-DYUWOKAPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.377,"smiles":"C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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":"CCMSLIB00017431418","spectrum_index":19100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_3-hydroxybenzaldehyde","exact_mass":482.303,"inchikey":"WTGCQFLIVQKYOJ-BHJJVYQJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.31,"smiles":"C[C@H](CC(=O)Oc1cccc(C=O)c1)[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":"CCMSLIB00017431422","spectrum_index":19101},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_kojic acid","exact_mass":502.292,"inchikey":"CJTAEJMPVLHPJH-ZWRVDEOFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.273,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017431424","spectrum_index":19102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b_kojic acid","exact_mass":502.292,"inchikey":"CJTAEJMPVLHPJH-ZWRVDEOFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.299,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017431426","spectrum_index":19103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017431429","spectrum_index":19104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":172.074,"inchikey":"RQJZUUPDEMMVDL-MTCKZIEXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.081,"smiles":"O=CC/C=C(OC)\\C(OC)=C\\O","spectrum_id":"CCMSLIB00017431431","spectrum_index":19105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017431432","spectrum_index":19106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431433","spectrum_index":19107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431435","spectrum_index":19108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"catechol","exact_mass":110.037,"inchikey":"YCIMNLLNPGFGHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":111.044,"smiles":"OC1=CC=CC=C1O","spectrum_id":"CCMSLIB00017431436","spectrum_index":19109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.114,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.121,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017431437","spectrum_index":19110},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7b","exact_mass":378.276,"inchikey":"QYYDXDSPYPOWRO-JHMCBHKWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.257,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](C[C@]2([H])C1)O","spectrum_id":"CCMSLIB00017431438","spectrum_index":19111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431444","spectrum_index":19112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_cinchonine","exact_mass":668.453,"inchikey":"QSFXBCQZDDEYLK-IRLQSIMNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.46,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431445","spectrum_index":19113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_syringaldehyde","exact_mass":556.342,"inchikey":"UXVPFGJOBXQZSD-ZXXFEHTPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.349,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431448","spectrum_index":19114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_tetraethylene glycol","exact_mass":568.398,"inchikey":"OIBGFCISDQCCST-WUMPEDCKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.405,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431451","spectrum_index":19115},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_D(-)-Fructose","exact_mass":554.347,"inchikey":"DOJFXAGOVCXVRI-RZEDACAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.328,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431453","spectrum_index":19116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_D-Mannitol","exact_mass":556.362,"inchikey":"HFQJPGZYIKKHKX-LDULDDKDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.369,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431457","spectrum_index":19117},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_D(-)-Fructose","exact_mass":554.347,"inchikey":"VKFHKFDUNUKMHX-RZEDACAQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.328,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431459","spectrum_index":19118},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 12b_bisphenol A","exact_mass":602.397,"inchikey":"PMONHLNCBIYGRX-RCMZPXRQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":566.378,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431462","spectrum_index":19119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_2-methyl-3-buten-2-ol","exact_mass":474.335,"inchikey":"IPDNEDIZICYLLD-OPSSGPDUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.342,"smiles":"C=CC(C)(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431465","spectrum_index":19120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_farnesol","exact_mass":610.458,"inchikey":"ATBKMIWPYPGOGR-DYTBKNDRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.466,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431467","spectrum_index":19121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_3-methyl-2-butanol","exact_mass":476.352,"inchikey":"CLAKWPZFIRNJEI-UGVAGDFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.359,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431470","spectrum_index":19122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431472","spectrum_index":19123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"farnesol","exact_mass":222.199,"inchikey":"CRDAMVZIKSXKFV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.206,"smiles":"CC(CCC=C(CC/C=C(C)\\C)C)=CCO","spectrum_id":"CCMSLIB00017431474","spectrum_index":19124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_1,2-butanediol","exact_mass":478.331,"inchikey":"AIFYQCZTRHSMMT-IBSXVALGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.338,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431477","spectrum_index":19125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_2-heptanol","exact_mass":504.381,"inchikey":"IGAUFOWHUXOFTJ-ZHEOBCPNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.388,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431479","spectrum_index":19126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_2-ethylphenol","exact_mass":510.335,"inchikey":"WHLUJOFASYFXIV-WBICGGSSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.342,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431481","spectrum_index":19127},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":420.292,"inchikey":"RYTXBFUFNOVAOB-WKGRRQNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.849,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431483","spectrum_index":19128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_2-hydroxy-4-methoxybenzaldehyde","exact_mass":420.29,"inchikey":"RYTXBFUFNOVAOB-WKGRRQNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.297,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431485","spectrum_index":19129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_methyl 4-hydroxyphenylacetate","exact_mass":554.324,"inchikey":"RYHMXTBNMYNOKJ-JQPNNPGRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.331,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017431488","spectrum_index":19130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_(R)-(-)-methyl mandelate","exact_mass":554.323,"inchikey":"JRDOLOFVCSQITO-IVSWFQCISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.33,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017431491","spectrum_index":19131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_syringaldehyde","exact_mass":570.318,"inchikey":"MUBHZBUOIAYKKF-JHXRVRDISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.325,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431494","spectrum_index":19132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_D(-)-Fructose","exact_mass":568.324,"inchikey":"VJVWRNNZHVVNNU-AYTRBIRQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.331,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431496","spectrum_index":19133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_2-amino-2-methyl-1-propanol","exact_mass":477.346,"inchikey":"JHRYSWIQJUQSJL-IQDKFTAJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.353,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431497","spectrum_index":19134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_2-butene-1,4-diol","exact_mass":476.315,"inchikey":"DAMIJKRZVFZTQZ-DQGRCIRTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.322,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431499","spectrum_index":19135},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_1,2,6-trihydroxyhexane","exact_mass":522.357,"inchikey":"DZSVKMSMVLDZJE-KAIKNDPMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.338,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431501","spectrum_index":19136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_1,2,6-trihydroxyhexane","exact_mass":522.356,"inchikey":"DZSVKMSMVLDZJE-KAIKNDPMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.363,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431503","spectrum_index":19137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_1,8-Octanediol","exact_mass":534.386,"inchikey":"ZTKFZFHXONYGAN-INPKDEAZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.393,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431505","spectrum_index":19138},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_1,3-propanediol","exact_mass":464.317,"inchikey":"FQXCUGPBKDGBKQ-RTFLWSGESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.298,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431506","spectrum_index":19139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_1,3-propanediol","exact_mass":464.316,"inchikey":"FQXCUGPBKDGBKQ-RTFLWSGESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.323,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431508","spectrum_index":19140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_tetraethylene glycol","exact_mass":494.324,"inchikey":"DOHACEXVUICRTI-DQGRCIRTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.331,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431512","spectrum_index":19141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_tetraethylene glycol","exact_mass":538.34,"inchikey":"LSWZBULLIVOFDR-GKPCFABCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.347,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431514","spectrum_index":19142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_tetraethylene glycol","exact_mass":582.376,"inchikey":"JIFVZMLJGZPNER-INPKDEAZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.383,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431516","spectrum_index":19143},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_D-Mannitol","exact_mass":570.34,"inchikey":"OMAUFXPNQZSYAH-OAADHNHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.321,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431519","spectrum_index":19144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_D-Mannitol","exact_mass":570.34,"inchikey":"OMAUFXPNQZSYAH-OAADHNHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.347,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431520","spectrum_index":19145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_kojic acid","exact_mass":530.288,"inchikey":"ALGCUTDMYVXIHV-UTEBRIDGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.295,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431524","spectrum_index":19146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_benzyl alcohol","exact_mass":496.319,"inchikey":"WOKPCZHXOMFGJO-AUTVYIAOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.326,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431525","spectrum_index":19147},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_D(-)-Fructose","exact_mass":568.325,"inchikey":"WEHIVLIYJXYHDZ-WNYKVPQHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.306,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431527","spectrum_index":19148},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_D(-)-Fructose","exact_mass":568.324,"inchikey":"JPFATYRRBODPCE-SXKYXIMMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.305,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431528","spectrum_index":19149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_D-Mannitol","exact_mass":570.339,"inchikey":"WGYMEBRBQICDPH-OAADHNHWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.346,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431532","spectrum_index":19150},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_D(+)-galactose","exact_mass":568.325,"inchikey":"YOCSPUWCPMRJNL-YXUDRLEQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.306,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431534","spectrum_index":19151},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_D(-)-Fructose","exact_mass":568.324,"inchikey":"SRROERGTJXXLLO-BKMAWOKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.305,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)CO)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431535","spectrum_index":19152},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_D(-)-Fructose","exact_mass":568.324,"inchikey":"SRROERGTJXXLLO-BKMAWOKRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.881,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)CO)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431536","spectrum_index":19153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_bisphenol A","exact_mass":616.377,"inchikey":"OSZRRMMUVOORJP-SZRJZROJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.384,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431540","spectrum_index":19154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_hydroquinone","exact_mass":498.299,"inchikey":"AUSGARAVHMAGSQ-LTVNZGEFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.306,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431543","spectrum_index":19155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_estrone","exact_mass":658.422,"inchikey":"GCFYZHBECWTDNX-NKGIEIFBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":659.429,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431545","spectrum_index":19156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k_p-cresol","exact_mass":496.319,"inchikey":"YXEOBBGXNPDDLD-ZBYLRTQLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.326,"smiles":"Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017431549","spectrum_index":19157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431550","spectrum_index":19158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431552","spectrum_index":19159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-di-tert-butyl-4-methylphenol","exact_mass":220.183,"inchikey":"NLZUEZXRPGMBCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.19,"smiles":"OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C","spectrum_id":"CCMSLIB00017431553","spectrum_index":19160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.026,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.033,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017431554","spectrum_index":19161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chimyl alcohol","exact_mass":316.302,"inchikey":"OOWQBDFWEXAXPB-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.309,"smiles":"OC[C@@H](COCCCCCCCCCCCCCCCC)O","spectrum_id":"CCMSLIB00017431555","spectrum_index":19162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7k","exact_mass":406.276,"inchikey":"NYMYNCFPAHUJJK-XBTSAHOMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.283,"smiles":"O[C@@H](C[C@@]([C@H]1O)2[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C1=O","spectrum_id":"CCMSLIB00017431556","spectrum_index":19163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431558","spectrum_index":19164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431560","spectrum_index":19165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_4-hydroxybenzaldehyde","exact_mass":472.311,"inchikey":"PFMHMEHWCQNTEA-UMHMROPTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.318,"smiles":"C/C(C=O)=C\\C=COC(=O)C[C@@H](C)[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":"CCMSLIB00017431561","spectrum_index":19166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_cinchonine","exact_mass":654.438,"inchikey":"RIDXZABGDLCKHJ-ZORLODOHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":655.445,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431562","spectrum_index":19167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431564","spectrum_index":19168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_1,2-butanediol","exact_mass":450.337,"inchikey":"DWCYOJZMIDSMJV-XDUUUPSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.344,"smiles":"CCC(CO)OC(=O)C[C@@H](C)[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":"CCMSLIB00017431566","spectrum_index":19169},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_methyl 4-hydroxyphenylacetate","exact_mass":526.33,"inchikey":"CJNMXSHBWZEHCE-YIWTZRCDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.311,"smiles":"COC(=O)Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017431568","spectrum_index":19170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_methyl 4-hydroxyphenylacetate","exact_mass":526.329,"inchikey":"CJNMXSHBWZEHCE-YIWTZRCDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.336,"smiles":"COC(=O)Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017431569","spectrum_index":19171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_syringaldehyde","exact_mass":542.324,"inchikey":"GRPIWZQKGIFUEK-MMSACXCNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.331,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)C[C@@H](C)[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":"CCMSLIB00017431572","spectrum_index":19172},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_1,2,6-trihydroxyhexane","exact_mass":494.362,"inchikey":"OOVCLDKPVUADAV-MXRTVKNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.344,"smiles":"C[C@H](CC(=O)OC(CO)CCCCO)[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":"CCMSLIB00017431574","spectrum_index":19173},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_D(-)-Fructose","exact_mass":540.33,"inchikey":"WCQRQXQYWZVZTQ-RCQSAZRLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.311,"smiles":"C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431577","spectrum_index":19174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_D(-)-Fructose","exact_mass":540.329,"inchikey":"WCQRQXQYWZVZTQ-RCQSAZRLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.336,"smiles":"C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431579","spectrum_index":19175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_2-amino-2-methyl-1-propanol","exact_mass":449.353,"inchikey":"HWOWGMJCYUCAGN-GOLDWZQASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.36,"smiles":"C[C@H](CC(=O)OCC(C)(C)N)[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":"CCMSLIB00017431582","spectrum_index":19176},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_2-butene-1,4-diol","exact_mass":448.322,"inchikey":"ICYJXPNOUROYFE-KYNCMJSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.303,"smiles":"C[C@H](CC(=O)OCC=CCO)[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":"CCMSLIB00017431583","spectrum_index":19177},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_1,2,6-trihydroxyhexane","exact_mass":494.363,"inchikey":"MEPLRNRRXIMSDV-MXRTVKNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.344,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017431585","spectrum_index":19178},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_1,2,6-trihydroxyhexane","exact_mass":494.363,"inchikey":"MEPLRNRRXIMSDV-MXRTVKNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.92,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017431586","spectrum_index":19179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_1,2,6-trihydroxyhexane","exact_mass":494.363,"inchikey":"MEPLRNRRXIMSDV-MXRTVKNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.37,"smiles":"C[C@H](CC(=O)OCCCCC(O)CO)[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":"CCMSLIB00017431588","spectrum_index":19180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_1,8-Octanediol","exact_mass":506.39,"inchikey":"HWNJIMCFLZPIOT-QRGURNCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.397,"smiles":"C[C@H](CC(=O)OCCCCCCCCO)[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":"CCMSLIB00017431590","spectrum_index":19181},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_1,3-propanediol","exact_mass":436.323,"inchikey":"ISUCSMDDNDUJMD-BJLOMENOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.304,"smiles":"C[C@H](CC(=O)OCCCO)[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":"CCMSLIB00017431591","spectrum_index":19182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_1,3-propanediol","exact_mass":436.322,"inchikey":"ISUCSMDDNDUJMD-BJLOMENOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.329,"smiles":"C[C@H](CC(=O)OCCCO)[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":"CCMSLIB00017431593","spectrum_index":19183},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_tetraethylene glycol","exact_mass":422.307,"inchikey":"FROHOFSSUDKGKV-IFJDUOSNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.288,"smiles":"C[C@H](CC(=O)OCCO)[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":"CCMSLIB00017431595","spectrum_index":19184},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_tetraethylene glycol","exact_mass":422.307,"inchikey":"FROHOFSSUDKGKV-IFJDUOSNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.864,"smiles":"C[C@H](CC(=O)OCCO)[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":"CCMSLIB00017431596","spectrum_index":19185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_tetraethylene glycol","exact_mass":422.306,"inchikey":"FROHOFSSUDKGKV-IFJDUOSNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.313,"smiles":"C[C@H](CC(=O)OCCO)[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":"CCMSLIB00017431598","spectrum_index":19186},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_tetraethylene glycol","exact_mass":466.332,"inchikey":"ABAUXFFOQYNHPS-KYNCMJSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.313,"smiles":"C[C@H](CC(=O)OCCOCCO)[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":"CCMSLIB00017431600","spectrum_index":19187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_tetraethylene glycol","exact_mass":466.332,"inchikey":"ABAUXFFOQYNHPS-KYNCMJSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.339,"smiles":"C[C@H](CC(=O)OCCOCCO)[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":"CCMSLIB00017431602","spectrum_index":19188},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_tetraethylene glycol","exact_mass":554.382,"inchikey":"VHKCLEIPFTYQKO-QRGURNCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.363,"smiles":"C[C@H](CC(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017431606","spectrum_index":19189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_tetraethylene glycol","exact_mass":554.382,"inchikey":"VHKCLEIPFTYQKO-QRGURNCMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.389,"smiles":"C[C@H](CC(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017431608","spectrum_index":19190},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_chimyl alcohol","exact_mass":452.316,"inchikey":"GRFUYWHWRUDCAX-SIFGSPKDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.298,"smiles":"C[C@H](CC(=O)OC[C@@H](O)CO)[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":"CCMSLIB00017431611","spectrum_index":19191},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_D-Mannitol","exact_mass":542.345,"inchikey":"LKFWZOSEJIOGAU-HITGRKFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.326,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431613","spectrum_index":19192},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_D-Mannitol","exact_mass":542.345,"inchikey":"LKFWZOSEJIOGAU-HITGRKFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.902,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431614","spectrum_index":19193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_D-Mannitol","exact_mass":542.345,"inchikey":"LKFWZOSEJIOGAU-HITGRKFOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.352,"smiles":"C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431616","spectrum_index":19194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_benzyl alcohol","exact_mass":468.321,"inchikey":"LHQJXPJKHZGHRA-FYJSRJOUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.328,"smiles":"C[C@H](CC(=O)OCc1ccccc1)[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":"CCMSLIB00017431619","spectrum_index":19195},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_chenodeoxycholic acid","exact_mass":752.559,"inchikey":"IHMWBZONCGYGSY-CYMIFPAFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":716.54,"smiles":"C[C@H](CC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]12)[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":"CCMSLIB00017431620","spectrum_index":19196},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_chenodeoxycholic acid","exact_mass":752.559,"inchikey":"IHMWBZONCGYGSY-CYMIFPAFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":698.116,"smiles":"C[C@H](CC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]12)[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":"CCMSLIB00017431621","spectrum_index":19197},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_bisphenol A","exact_mass":588.381,"inchikey":"RPPMUEVHODYROZ-WKLHJFIISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":552.362,"smiles":"C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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":"CCMSLIB00017431626","spectrum_index":19198},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_3-hydroxybenzaldehyde","exact_mass":482.305,"inchikey":"WTGCQFLIVQKYOJ-LAOYGYLKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.286,"smiles":"C[C@H](CC(=O)Oc1cccc(C=O)c1)[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":"CCMSLIB00017431628","spectrum_index":19199},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_kojic acid","exact_mass":502.294,"inchikey":"CJTAEJMPVLHPJH-HBNNKHRESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.275,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017431629","spectrum_index":19200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C23 3a, 7a_kojic acid","exact_mass":502.294,"inchikey":"CJTAEJMPVLHPJH-HBNNKHRESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.301,"smiles":"C[C@H](CC(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017431631","spectrum_index":19201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.062,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017431634","spectrum_index":19202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.035,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.042,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017431635","spectrum_index":19203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.057,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.064,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431636","spectrum_index":19204},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.161,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.142,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431637","spectrum_index":19205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.166,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.173,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431639","spectrum_index":19206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-(-)-methyl mandelate","exact_mass":166.064,"inchikey":"ITATYELQCJRCCK-MRVPVSSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.071,"smiles":"O[C@H](C1=CC=CC=C1)C(OC)=O","spectrum_id":"CCMSLIB00017431644","spectrum_index":19207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.213,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.22,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431645","spectrum_index":19208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431647","spectrum_index":19209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_cinchonine","exact_mass":668.454,"inchikey":"UIPAQLMDWSXNEI-PDMYEPIWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":669.461,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431648","spectrum_index":19210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.045,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.052,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431650","spectrum_index":19211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_1-pentanol","exact_mass":462.379,"inchikey":"WUIQYOMMQHKKDD-SMBJFXTESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.386,"smiles":"CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431651","spectrum_index":19212},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_2-ethylphenol","exact_mass":496.353,"inchikey":"AIAWQSLLVFBGHA-OMEZSLJISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.334,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431652","spectrum_index":19213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_(R)-(-)-methyl mandelate","exact_mass":540.343,"inchikey":"XSYHEXGAHXMZKV-LGLOORHBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.35,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017431656","spectrum_index":19214},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_syringaldehyde","exact_mass":556.338,"inchikey":"RKPIGKUNPIUGHA-LAXIYVJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.319,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431659","spectrum_index":19215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_syringaldehyde","exact_mass":556.338,"inchikey":"RKPIGKUNPIUGHA-LAXIYVJCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.345,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431661","spectrum_index":19216},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_1,2,6-trihydroxyhexane","exact_mass":508.373,"inchikey":"SODXRPSILGEALI-CEHMSAERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.354,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431662","spectrum_index":19217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_D(-)-Fructose","exact_mass":554.344,"inchikey":"KGVGDPTVFXSKIN-YCRNBHOUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.351,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431665","spectrum_index":19218},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_2-amino-2-methyl-1-propanol","exact_mass":463.361,"inchikey":"LTMVEDYAMVRGMV-UYYKWOEPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.342,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431666","spectrum_index":19219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_2-amino-2-methyl-1-propanol","exact_mass":463.363,"inchikey":"LTMVEDYAMVRGMV-UYYKWOEPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.37,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431668","spectrum_index":19220},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_1,2,6-trihydroxyhexane","exact_mass":508.374,"inchikey":"UQGPIVBECQHJNW-CEHMSAERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.355,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431669","spectrum_index":19221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_1,2,6-trihydroxyhexane","exact_mass":508.374,"inchikey":"UQGPIVBECQHJNW-CEHMSAERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.381,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431671","spectrum_index":19222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_2-butene-1,4-diol","exact_mass":462.332,"inchikey":"LNBYGZZGPFHFSV-YWIGBXIGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.339,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431673","spectrum_index":19223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_1,8-Octanediol","exact_mass":520.403,"inchikey":"GREUGUDXFLGVRA-PJTJGFBDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.41,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431674","spectrum_index":19224},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_tetraethylene glycol","exact_mass":524.369,"inchikey":"CVVWATHFIBZMII-YJGFPUNQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.35,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431675","spectrum_index":19225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_tetraethylene glycol","exact_mass":524.369,"inchikey":"CVVWATHFIBZMII-YJGFPUNQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.376,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431677","spectrum_index":19226},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_tetraethylene glycol","exact_mass":568.395,"inchikey":"XPIUVHHTRITRRF-PJTJGFBDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.376,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431680","spectrum_index":19227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_tetraethylene glycol","exact_mass":568.397,"inchikey":"XPIUVHHTRITRRF-PJTJGFBDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.404,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431682","spectrum_index":19228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_D(-)-Fructose","exact_mass":554.343,"inchikey":"JFVNCAQMLBDFMZ-ANRHBGPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.35,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431684","spectrum_index":19229},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_D-Mannitol","exact_mass":556.358,"inchikey":"WZYNIIWBTSOIJZ-FLAJBZJUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.339,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431685","spectrum_index":19230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_D-Mannitol","exact_mass":556.36,"inchikey":"WZYNIIWBTSOIJZ-FLAJBZJUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.367,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431687","spectrum_index":19231},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_D(+)-galactose","exact_mass":554.343,"inchikey":"KBFVTVFLVGQODG-UZCGICJGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.324,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431688","spectrum_index":19232},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_D(+)-galactose","exact_mass":554.343,"inchikey":"KBFVTVFLVGQODG-UZCGICJGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.9,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431689","spectrum_index":19233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_benzyl alcohol","exact_mass":482.347,"inchikey":"ZPLUEZJXQVKNQD-RUGDURDNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.354,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431691","spectrum_index":19234},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_D(+)-galactose","exact_mass":554.345,"inchikey":"JCMCRWGGHQMGIS-UZCGICJGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.902,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431692","spectrum_index":19235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_D(+)-galactose","exact_mass":554.345,"inchikey":"JCMCRWGGHQMGIS-UZCGICJGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.352,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431693","spectrum_index":19236},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_3-hydroxybenzaldehyde","exact_mass":496.315,"inchikey":"BXVXIQTXECSGMU-MBNVFLOFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.296,"smiles":"C[C@H](CCC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431696","spectrum_index":19237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_3-hydroxybenzaldehyde","exact_mass":496.315,"inchikey":"BXVXIQTXECSGMU-MBNVFLOFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.322,"smiles":"C[C@H](CCC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431698","spectrum_index":19238},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_kojic acid","exact_mass":516.306,"inchikey":"BUYGSRSZTRLUAX-OZPYRLOVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.287,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431699","spectrum_index":19239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_kojic acid","exact_mass":516.306,"inchikey":"BUYGSRSZTRLUAX-OZPYRLOVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.313,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431701","spectrum_index":19240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a_p-cresol","exact_mass":482.348,"inchikey":"SAHBZBBVIJCUOI-XIAXKQIOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.355,"smiles":"Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017431702","spectrum_index":19241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.055,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.062,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431703","spectrum_index":19242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.158,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.165,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431704","spectrum_index":19243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"catechol","exact_mass":110.036,"inchikey":"YCIMNLLNPGFGHC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":111.043,"smiles":"OC1=CC=CC=C1O","spectrum_id":"CCMSLIB00017431705","spectrum_index":19244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-(-)-methyl mandelate","exact_mass":166.061,"inchikey":"ITATYELQCJRCCK-MRVPVSSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.068,"smiles":"O[C@H](C1=CC=CC=C1)C(OC)=O","spectrum_id":"CCMSLIB00017431706","spectrum_index":19245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.205,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.212,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431707","spectrum_index":19246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.169,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.176,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431709","spectrum_index":19247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_cinchonine","exact_mass":682.437,"inchikey":"OTARGXALISIKJG-JHOSVMKISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":683.444,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431710","spectrum_index":19248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_farnesol","exact_mass":610.458,"inchikey":"LWHFPFLVYIQTLD-SDPRSWBBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.465,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431711","spectrum_index":19249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_3-methyl-2-butanol","exact_mass":476.351,"inchikey":"QTFAUBHBZDUQMA-SPAXPBSKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.358,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431713","spectrum_index":19250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431715","spectrum_index":19251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-cresol","exact_mass":108.058,"inchikey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":109.065,"smiles":"CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017431717","spectrum_index":19252},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,2-butanediol","exact_mass":478.331,"inchikey":"ZVWCGEBGHOZNJY-KGFPTGMJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.312,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431718","spectrum_index":19253},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,2-butanediol","exact_mass":478.331,"inchikey":"ZVWCGEBGHOZNJY-KGFPTGMJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.888,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431719","spectrum_index":19254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,2-butanediol","exact_mass":478.331,"inchikey":"ZVWCGEBGHOZNJY-KGFPTGMJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.338,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431721","spectrum_index":19255},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_chimyl alcohol","exact_mass":704.563,"inchikey":"GFNFEYNAQIFFME-JXMSYLGRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":668.544,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431726","spectrum_index":19256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_chimyl alcohol","exact_mass":704.563,"inchikey":"GFNFEYNAQIFFME-JXMSYLGRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":705.57,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431728","spectrum_index":19257},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_lauryl alcohol","exact_mass":574.459,"inchikey":"YPFPGRPVLWFWCJ-LBHGDFEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.44,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431731","spectrum_index":19258},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_lauryl alcohol","exact_mass":574.459,"inchikey":"YPFPGRPVLWFWCJ-LBHGDFEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.016,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431732","spectrum_index":19259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_lauryl alcohol","exact_mass":574.459,"inchikey":"YPFPGRPVLWFWCJ-LBHGDFEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.466,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431734","spectrum_index":19260},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1-hepatanol","exact_mass":504.382,"inchikey":"ZMVODNFHWWNPKT-PDYRNLTESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.939,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431736","spectrum_index":19261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_(S)-(+)-2-hexanol","exact_mass":490.367,"inchikey":"KMXWHKLQWMFDTH-BEPGCZCQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.374,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431743","spectrum_index":19262},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_2-hydroxy-4-methoxybenzaldehyde","exact_mass":420.291,"inchikey":"BCPZDSVCYKERMU-CDKLUHQYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.272,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431747","spectrum_index":19263},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_methyl 4-hydroxyphenylacetate","exact_mass":554.324,"inchikey":"SZGSPGLTTHKROS-XJILQMQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.305,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431750","spectrum_index":19264},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_methyl 4-hydroxyphenylacetate","exact_mass":554.323,"inchikey":"SZGSPGLTTHKROS-XJILQMQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.88,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431751","spectrum_index":19265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_methyl 4-hydroxyphenylacetate","exact_mass":554.323,"inchikey":"SZGSPGLTTHKROS-XJILQMQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.33,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431753","spectrum_index":19266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_syringaldehyde","exact_mass":570.318,"inchikey":"MRCLLGLRKFNKQZ-ZAUJQBBSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.325,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431757","spectrum_index":19267},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_D(-)-Fructose","exact_mass":568.324,"inchikey":"YHGMVZSARDHQSS-CTWJWRABSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.305,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431758","spectrum_index":19268},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_D(-)-Fructose","exact_mass":568.324,"inchikey":"YHGMVZSARDHQSS-CTWJWRABSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.881,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431759","spectrum_index":19269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_2-amino-2-methyl-1-propanol","exact_mass":477.347,"inchikey":"ZUSQHOUYFBUDST-MKJFDHOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.354,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431764","spectrum_index":19270},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,2,6-trihydroxyhexane","exact_mass":522.354,"inchikey":"YARBIJTYTRLWCK-OZLYSVTHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.335,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431765","spectrum_index":19271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,2,6-trihydroxyhexane","exact_mass":522.354,"inchikey":"YARBIJTYTRLWCK-OZLYSVTHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.361,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431767","spectrum_index":19272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_2-butene-1,4-diol","exact_mass":476.316,"inchikey":"DVHIWXVCXHMDOA-LBGKZJOJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.323,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431771","spectrum_index":19273},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,2,6-trihydroxyhexane","exact_mass":522.355,"inchikey":"CBCQHZDLIAYNDB-OZLYSVTHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":486.337,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431773","spectrum_index":19274},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,2,6-trihydroxyhexane","exact_mass":522.355,"inchikey":"CBCQHZDLIAYNDB-OZLYSVTHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.913,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431774","spectrum_index":19275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,2,6-trihydroxyhexane","exact_mass":522.355,"inchikey":"CBCQHZDLIAYNDB-OZLYSVTHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.362,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431776","spectrum_index":19276},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,3-propanediol","exact_mass":464.317,"inchikey":"QOHUKCOAYRAESW-BMBOTINNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.299,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431779","spectrum_index":19277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_1,3-propanediol","exact_mass":464.316,"inchikey":"QOHUKCOAYRAESW-BMBOTINNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.323,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431780","spectrum_index":19278},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_tetraethylene glycol","exact_mass":450.302,"inchikey":"BANSWXROCSOFNN-UUGCEIAESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.283,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431782","spectrum_index":19279},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_tetraethylene glycol","exact_mass":450.302,"inchikey":"BANSWXROCSOFNN-UUGCEIAESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.859,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431783","spectrum_index":19280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_tetraethylene glycol","exact_mass":450.302,"inchikey":"BANSWXROCSOFNN-UUGCEIAESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.309,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431785","spectrum_index":19281},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_tetraethylene glycol","exact_mass":494.326,"inchikey":"UHENFHCFTROTGY-LBGKZJOJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.307,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431787","spectrum_index":19282},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_tetraethylene glycol","exact_mass":494.326,"inchikey":"UHENFHCFTROTGY-LBGKZJOJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.883,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431788","spectrum_index":19283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_tetraethylene glycol","exact_mass":494.326,"inchikey":"UHENFHCFTROTGY-LBGKZJOJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.333,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431790","spectrum_index":19284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_tetraethylene glycol","exact_mass":582.375,"inchikey":"FGKNSSCIQZMOQR-AEDKZECXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.383,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431793","spectrum_index":19285},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_D(-)-Fructose","exact_mass":568.324,"inchikey":"GBGJLYKBNDSRTC-BADBENKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.305,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431795","spectrum_index":19286},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_D(-)-Fructose","exact_mass":568.324,"inchikey":"GBGJLYKBNDSRTC-BADBENKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.881,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431796","spectrum_index":19287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_D-Mannitol","exact_mass":570.339,"inchikey":"QIDZZSUBMKCGGP-HLIVJTOJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.346,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431799","spectrum_index":19288},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_kojic acid","exact_mass":530.288,"inchikey":"YLDZYDZCDWWVTH-QJNULFAXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.27,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431802","spectrum_index":19289},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_kojic acid","exact_mass":530.288,"inchikey":"YLDZYDZCDWWVTH-QJNULFAXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.845,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431803","spectrum_index":19290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_kojic acid","exact_mass":530.288,"inchikey":"YLDZYDZCDWWVTH-QJNULFAXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.295,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431805","spectrum_index":19291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_benzyl alcohol","exact_mass":496.319,"inchikey":"XXCVXNSQWDOLBT-JPKNEANFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.326,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431806","spectrum_index":19292},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_D(-)-Fructose","exact_mass":568.324,"inchikey":"BHNNWUKXQIKVAO-BADBENKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.881,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)CO)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431808","spectrum_index":19293},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_D(+)-galactose","exact_mass":568.324,"inchikey":"UDXATPDMXVSNBT-NOUZEPAHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.881,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431809","spectrum_index":19294},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_bisphenol A","exact_mass":616.378,"inchikey":"LJIAYYYDKWCWHT-XSQAYSBASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.359,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431811","spectrum_index":19295},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_bisphenol A","exact_mass":616.378,"inchikey":"LJIAYYYDKWCWHT-XSQAYSBASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.935,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431812","spectrum_index":19296},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_hydroquinone","exact_mass":498.297,"inchikey":"WWOKVSZAFHSVBR-OKARMOIJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.278,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431816","spectrum_index":19297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_hydroquinone","exact_mass":498.297,"inchikey":"WWOKVSZAFHSVBR-OKARMOIJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.304,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017431818","spectrum_index":19298},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_p-cresol","exact_mass":496.321,"inchikey":"GBVHSQFEYYZDIG-OSLARIFXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.302,"smiles":"Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431822","spectrum_index":19299},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a_p-cresol","exact_mass":496.321,"inchikey":"GBVHSQFEYYZDIG-OSLARIFXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.878,"smiles":"Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017431823","spectrum_index":19300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431827","spectrum_index":19301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431829","spectrum_index":19302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7k, 12a","exact_mass":406.277,"inchikey":"RHCPKKNRWFXMAT-RRWYKFPJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.284,"smiles":"O[C@@H](C[C@@](C1)2[H])CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C1=O","spectrum_id":"CCMSLIB00017431831","spectrum_index":19303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.176,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.183,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431835","spectrum_index":19304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_cinchonine","exact_mass":684.451,"inchikey":"QCTUKUFXTJHPSO-OVXPXUKVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":685.458,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431836","spectrum_index":19305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431839","spectrum_index":19306},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_1,2-butanediol","exact_mass":480.348,"inchikey":"KNLMEEFEPIRSNQ-IVEAOFMGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.329,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431840","spectrum_index":19307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_1,2-butanediol","exact_mass":480.346,"inchikey":"JJDJDEBZMAOSOZ-QTKCWCEDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.353,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431843","spectrum_index":19308},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_2-ethylphenol","exact_mass":512.351,"inchikey":"PZIGFZIRESTEPM-QBWLSTDFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.332,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431844","spectrum_index":19309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_2-hydroxy-4-methoxybenzaldehyde","exact_mass":422.307,"inchikey":"ZODJZVRYUQWYON-QFFHYBKKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.314,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431847","spectrum_index":19310},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_methyl 4-hydroxyphenylacetate","exact_mass":556.339,"inchikey":"PGLCTPSZNJUAJP-BXBWXWHGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.32,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017431848","spectrum_index":19311},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_methyl 4-hydroxyphenylacetate","exact_mass":556.34,"inchikey":"PGLCTPSZNJUAJP-BXBWXWHGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.897,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017431849","spectrum_index":19312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_(R)-(-)-methyl mandelate","exact_mass":556.34,"inchikey":"YALJUCSMEPAJPW-GBZPJKHSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.347,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017431853","spectrum_index":19313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_D(-)-Fructose","exact_mass":570.341,"inchikey":"OFNXDAGEMZZTQR-IZFJCKJOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.348,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431854","spectrum_index":19314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_2-amino-2-methyl-1-propanol","exact_mass":479.362,"inchikey":"ISQUSJRLJGKTBS-SZUXHNFMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.369,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431856","spectrum_index":19315},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_2-butene-1,4-diol","exact_mass":478.333,"inchikey":"CFSNVXXRFLYXIG-XURNELHXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.314,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431857","spectrum_index":19316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_2-butene-1,4-diol","exact_mass":478.331,"inchikey":"CFSNVXXRFLYXIG-XURNELHXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.338,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431859","spectrum_index":19317},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"JTWFWUSTZJBPDB-VVRGCNSDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.352,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431861","spectrum_index":19318},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"JTWFWUSTZJBPDB-VVRGCNSDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.928,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431862","spectrum_index":19319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_1,2,6-trihydroxyhexane","exact_mass":524.371,"inchikey":"JTWFWUSTZJBPDB-VVRGCNSDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.378,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431864","spectrum_index":19320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_1,8-Octanediol","exact_mass":536.401,"inchikey":"OYDQRNRTMGZEGO-XWGXDDERSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.408,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431867","spectrum_index":19321},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_1,3-propanediol","exact_mass":466.333,"inchikey":"TZJCJHFIVRIWGJ-VCZFKEEJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.314,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431868","spectrum_index":19322},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_1,3-propanediol","exact_mass":466.334,"inchikey":"TZJCJHFIVRIWGJ-VCZFKEEJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.891,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431869","spectrum_index":19323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_1,3-propanediol","exact_mass":466.332,"inchikey":"TZJCJHFIVRIWGJ-VCZFKEEJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.339,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431871","spectrum_index":19324},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_tetraethylene glycol","exact_mass":452.317,"inchikey":"WUHYMXJUTWMHSM-QZEPYOAJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.298,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431873","spectrum_index":19325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_tetraethylene glycol","exact_mass":452.316,"inchikey":"WUHYMXJUTWMHSM-QZEPYOAJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.323,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431874","spectrum_index":19326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_tetraethylene glycol","exact_mass":496.34,"inchikey":"CHVQGURFYJJHAL-XURNELHXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.347,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431876","spectrum_index":19327},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_D-Mannitol","exact_mass":572.357,"inchikey":"UGLOEJBCUMSVOU-BFNGBLKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.338,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431878","spectrum_index":19328},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_D-Mannitol","exact_mass":572.357,"inchikey":"UGLOEJBCUMSVOU-BFNGBLKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.914,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431879","spectrum_index":19329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_D-Mannitol","exact_mass":572.357,"inchikey":"UGLOEJBCUMSVOU-BFNGBLKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.364,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431881","spectrum_index":19330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_benzyl alcohol","exact_mass":498.335,"inchikey":"BVISLDPATDDSLC-MMKOUEKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.342,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431885","spectrum_index":19331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_D(+)-galactose","exact_mass":570.341,"inchikey":"QPVKAGUMTRVTHB-BUEQRPSLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.348,"smiles":"C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431887","spectrum_index":19332},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_D(-)-Fructose","exact_mass":570.341,"inchikey":"FLZNJQJZGWHDGE-DPALBDPHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.898,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431890","spectrum_index":19333},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_bisphenol A","exact_mass":618.393,"inchikey":"COTVFTWIYNOMKE-ZJJUSCFDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.374,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431891","spectrum_index":19334},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_bisphenol A","exact_mass":618.393,"inchikey":"COTVFTWIYNOMKE-ZJJUSCFDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.95,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431892","spectrum_index":19335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_bisphenol A","exact_mass":618.393,"inchikey":"COTVFTWIYNOMKE-ZJJUSCFDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":619.4,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431893","spectrum_index":19336},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_hydroquinone","exact_mass":500.315,"inchikey":"TYZVTQJWFGGFHD-CPLBMFEUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.296,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431895","spectrum_index":19337},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_estrone","exact_mass":660.438,"inchikey":"CUINCECCMFLDSP-GMGSRBBASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.419,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431897","spectrum_index":19338},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_estrone","exact_mass":660.438,"inchikey":"CUINCECCMFLDSP-GMGSRBBASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.995,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431898","spectrum_index":19339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_estrone","exact_mass":660.438,"inchikey":"CUINCECCMFLDSP-GMGSRBBASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":661.445,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431899","spectrum_index":19340},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_kojic acid","exact_mass":532.304,"inchikey":"GTTNHHNYFZOBKI-WRAFIABFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.285,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431901","spectrum_index":19341},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_kojic acid","exact_mass":532.304,"inchikey":"GTTNHHNYFZOBKI-WRAFIABFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.861,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431902","spectrum_index":19342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a_kojic acid","exact_mass":532.304,"inchikey":"GTTNHHNYFZOBKI-WRAFIABFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.311,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431904","spectrum_index":19343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431905","spectrum_index":19344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.164,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.171,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431907","spectrum_index":19345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6a, 7a","exact_mass":408.292,"inchikey":"DKPMWHFRUGMUKF-KWXDGCAGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.299,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@H](O)[C@@]([H])2C1","spectrum_id":"CCMSLIB00017431908","spectrum_index":19346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431909","spectrum_index":19347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431911","spectrum_index":19348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_cinchonine","exact_mass":682.47,"inchikey":"DSTGBGXEQLAQBW-RWGIPFHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":683.477,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCC[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431912","spectrum_index":19349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431914","spectrum_index":19350},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_(R)-(-)-methyl mandelate","exact_mass":554.36,"inchikey":"XXGYBWBGOGUTRM-XXEWZFAISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.341,"smiles":"COC(=O)[C@H](OC(=O)CCC[C@@H](C)[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)c1ccccc1","spectrum_id":"CCMSLIB00017431917","spectrum_index":19351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_(R)-(-)-methyl mandelate","exact_mass":554.369,"inchikey":"XXGYBWBGOGUTRM-XXEWZFAISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.376,"smiles":"COC(=O)[C@H](OC(=O)CCC[C@@H](C)[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)c1ccccc1","spectrum_id":"CCMSLIB00017431918","spectrum_index":19352},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_D(-)-Fructose","exact_mass":568.36,"inchikey":"WLJIRDRZMFMLMZ-RDNSECRMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.341,"smiles":"C[C@H](CCCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431920","spectrum_index":19353},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_D(-)-Fructose","exact_mass":568.361,"inchikey":"WLJIRDRZMFMLMZ-RDNSECRMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.918,"smiles":"C[C@H](CCCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017431921","spectrum_index":19354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_2-amino-2-methyl-1-propanol","exact_mass":477.382,"inchikey":"HCPXUSCPMDKXMS-KQMOEBMBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.389,"smiles":"C[C@H](CCCC(=O)OCC(C)(C)N)[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":"CCMSLIB00017431925","spectrum_index":19355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_1,8-Octanediol","exact_mass":534.42,"inchikey":"QDYAEGIOFMPFQF-ZWXYOPMWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.427,"smiles":"C[C@H](CCCC(=O)OCCCCCCCCO)[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":"CCMSLIB00017431927","spectrum_index":19356},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_tetraethylene glycol","exact_mass":582.413,"inchikey":"YONHQBUPDPQKAG-ZWXYOPMWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.394,"smiles":"C[C@H](CCCC(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017431931","spectrum_index":19357},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_D(+)-galactose","exact_mass":568.36,"inchikey":"OBBUSONWRLXPEB-AQILHPJLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.341,"smiles":"C[C@H](CCCC(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=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":"CCMSLIB00017431935","spectrum_index":19358},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a 7b_bisphenol A","exact_mass":616.413,"inchikey":"NBJZRUUTBBSXPL-YRRLIUKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":580.394,"smiles":"C[C@H](CCCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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":"CCMSLIB00017431937","spectrum_index":19359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.059,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.066,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431938","spectrum_index":19360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.164,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.171,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431940","spectrum_index":19361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.027,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.034,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017431941","spectrum_index":19362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.116,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.123,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017431942","spectrum_index":19363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chimyl alcohol","exact_mass":316.299,"inchikey":"OOWQBDFWEXAXPB-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.306,"smiles":"OC[C@@H](COCCCCCCCCCCCCCCCC)O","spectrum_id":"CCMSLIB00017431943","spectrum_index":19364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.21,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431944","spectrum_index":19365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431946","spectrum_index":19366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_4-hydroxybenzaldehyde","exact_mass":517.34,"inchikey":"CCWJMGYGXUTNDB-ZDELTBQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.347,"smiles":"C/C(C=O)=C\\C=COC(=O)C(N)C[C@@H](C)[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","spectrum_id":"CCMSLIB00017431947","spectrum_index":19367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431949","spectrum_index":19368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_2-nonanol","exact_mass":549.439,"inchikey":"LPKQCTJGQPZTOO-YCCSQRJSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":550.446,"smiles":"CCCCCCCC(C)OC(=O)C(N)C[C@@H](C)[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","spectrum_id":"CCMSLIB00017431951","spectrum_index":19369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_1-octadecanol","exact_mass":675.577,"inchikey":"TVQVRSVLHHHDDB-MHGRSXALSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":676.584,"smiles":"CCCCCCCCCCCCCCCCCCOC(=O)C(N)C[C@@H](C)[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","spectrum_id":"CCMSLIB00017431952","spectrum_index":19370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_1-hepatanol","exact_mass":521.4,"inchikey":"QYSNXKHKDCZKCM-JHSHPZIBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.407,"smiles":"CCCCCCCOC(=O)C(N)C[C@@H](C)[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","spectrum_id":"CCMSLIB00017431953","spectrum_index":19371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_2-ethylphenol","exact_mass":527.361,"inchikey":"ZTBSCOIAXNNJLD-DVBBEEPZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.368,"smiles":"CCc1ccccc1OC(=O)C(N)C[C@@H](C)[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","spectrum_id":"CCMSLIB00017431954","spectrum_index":19372},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_syringaldehyde","exact_mass":437.318,"inchikey":"CBBFCQJEARWRLT-MMYMTGMSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.299,"smiles":"COC(=O)C(N)C[C@@H](C)[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","spectrum_id":"CCMSLIB00017431955","spectrum_index":19373},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_syringaldehyde","exact_mass":437.318,"inchikey":"CBBFCQJEARWRLT-MMYMTGMSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.875,"smiles":"COC(=O)C(N)C[C@@H](C)[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","spectrum_id":"CCMSLIB00017431956","spectrum_index":19374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_syringaldehyde","exact_mass":437.318,"inchikey":"CBBFCQJEARWRLT-MMYMTGMSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.325,"smiles":"COC(=O)C(N)C[C@@H](C)[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","spectrum_id":"CCMSLIB00017431958","spectrum_index":19375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_2-methyl-2-propanol","exact_mass":479.362,"inchikey":"YJXZRXCPQNHMPD-ODIBCTMYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.369,"smiles":"C[C@H](CC(N)C(=O)OC(C)(C)C)[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","spectrum_id":"CCMSLIB00017431961","spectrum_index":19376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_2-butene-1,4-diol","exact_mass":493.341,"inchikey":"LVWOBRVUACHKPY-YCBLXAFZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.348,"smiles":"C[C@H](CC(N)C(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017431963","spectrum_index":19377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_chimyl alcohol","exact_mass":497.338,"inchikey":"UKHGYBXDIQFTAD-QLHOBQNVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.345,"smiles":"C[C@H](CC(N)C(=O)OC[C@@H](O)CO)[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","spectrum_id":"CCMSLIB00017431964","spectrum_index":19378},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_benzyl alcohol","exact_mass":513.345,"inchikey":"NCVCSBKWNOGFJJ-KSVMJETOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.326,"smiles":"C[C@H](CC(N)C(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017431965","spectrum_index":19379},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_benzyl alcohol","exact_mass":513.345,"inchikey":"NCVCSBKWNOGFJJ-KSVMJETOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.902,"smiles":"C[C@H](CC(N)C(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017431966","spectrum_index":19380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_benzyl alcohol","exact_mass":513.345,"inchikey":"NCVCSBKWNOGFJJ-KSVMJETOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":514.352,"smiles":"C[C@H](CC(N)C(=O)OCc1ccccc1)[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","spectrum_id":"CCMSLIB00017431968","spectrum_index":19381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_bisphenol A","exact_mass":633.413,"inchikey":"JMNIIUTZXFGKSW-GZZOUXQPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":634.42,"smiles":"C[C@H](CC(N)C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017431970","spectrum_index":19382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_estrone","exact_mass":675.446,"inchikey":"XQMPVSFGHLVLNZ-RDQZTHQASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":676.453,"smiles":"C[C@H](CC(N)C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017431971","spectrum_index":19383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_3-hydroxybenzaldehyde","exact_mass":527.323,"inchikey":"YIXZNJJCFLOHGM-JQPKRILVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.33,"smiles":"C[C@H](CC(N)C(=O)Oc1cccc(C=O)c1)[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","spectrum_id":"CCMSLIB00017431972","spectrum_index":19384},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_catechol","exact_mass":515.325,"inchikey":"USFQBXKYSCBCMT-NRHJXQLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.306,"smiles":"C[C@H](CC(N)C(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017431973","spectrum_index":19385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"23-amino 3a, 7a, 12a_catechol","exact_mass":515.325,"inchikey":"USFQBXKYSCBCMT-NRHJXQLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.332,"smiles":"C[C@H](CC(N)C(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017431974","spectrum_index":19386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.062,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017431977","spectrum_index":19387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.035,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.042,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017431978","spectrum_index":19388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017431979","spectrum_index":19389},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.161,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.142,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431981","spectrum_index":19390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.166,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.173,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431982","spectrum_index":19391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.116,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.123,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017431984","spectrum_index":19392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chimyl alcohol","exact_mass":316.302,"inchikey":"OOWQBDFWEXAXPB-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.309,"smiles":"OC[C@@H](COCCCCCCCCCCCCCCCC)O","spectrum_id":"CCMSLIB00017431985","spectrum_index":19393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.213,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.22,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017431986","spectrum_index":19394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.178,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.185,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017431988","spectrum_index":19395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_cinchonine","exact_mass":666.44,"inchikey":"QASBJUXZEQDGSV-UVTAEBTLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":667.447,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017431989","spectrum_index":19396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_farnesol","exact_mass":594.466,"inchikey":"OMKVGSLPVPTEPX-MGCOUVBZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":595.473,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431990","spectrum_index":19397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_3-methyl-2-butanol","exact_mass":460.357,"inchikey":"KOIKPCYBMWNPFY-DJHKTHHTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.364,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431991","spectrum_index":19398},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017431992","spectrum_index":19399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_2,3-butanediol","exact_mass":462.336,"inchikey":"VFGQDTLCKWLVOS-MVTFEDOTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.343,"smiles":"CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431994","spectrum_index":19400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_2,4-decadien-1-ol","exact_mass":526.402,"inchikey":"CDMFSEPFIZVEJR-NWSYAHOVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.409,"smiles":"CCCCCC=CC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431996","spectrum_index":19401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_1-hepatanol","exact_mass":488.386,"inchikey":"XLCTTYWXMRTIMM-HFDMXLNHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.393,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017431998","spectrum_index":19402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_2-ethylphenol","exact_mass":494.34,"inchikey":"DANNCHOFEKCLTH-DNLSXEQGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.347,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432000","spectrum_index":19403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_2-hydroxy-4-methoxybenzaldehyde","exact_mass":404.297,"inchikey":"PDEKSQPGUZKWQD-DKCCWMNJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.304,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432002","spectrum_index":19404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_methyl 4-hydroxyphenylacetate","exact_mass":538.329,"inchikey":"UNCJFXIUCHGERQ-CQZZEQSOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":539.336,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017432005","spectrum_index":19405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_1,2,6-trihydroxyhexane","exact_mass":506.36,"inchikey":"UDRYUIGCLZYEBR-FRRJVPGGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.367,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432008","spectrum_index":19406},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_D(-)-Fructose","exact_mass":552.329,"inchikey":"VLCZWZGRBUYYSC-RUFKLAGASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.311,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432009","spectrum_index":19407},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_D(-)-Fructose","exact_mass":552.329,"inchikey":"VLCZWZGRBUYYSC-RUFKLAGASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.336,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432010","spectrum_index":19408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_2-amino-2-methyl-1-propanol","exact_mass":461.352,"inchikey":"PPELTXVYWDHHEP-TXFJHOAKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.359,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432011","spectrum_index":19409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_2-butene-1,4-diol","exact_mass":460.32,"inchikey":"UGHWMZHGHIADIT-BVUBFKDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.327,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432012","spectrum_index":19410},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_1,2,6-trihydroxyhexane","exact_mass":506.36,"inchikey":"SRNAIBVWNRFLEG-FRRJVPGGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.341,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432013","spectrum_index":19411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_1,2,6-trihydroxyhexane","exact_mass":506.36,"inchikey":"SRNAIBVWNRFLEG-FRRJVPGGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.367,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432015","spectrum_index":19412},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_1,8-Octanediol","exact_mass":518.389,"inchikey":"FBMGSCPSJCKUGT-DYADMSCZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":519.396,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432016","spectrum_index":19413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_1,3-propanediol","exact_mass":448.321,"inchikey":"FMDGLTGFJCFIRU-XMHCGXNHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.328,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432017","spectrum_index":19414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_tetraethylene glycol","exact_mass":434.306,"inchikey":"OSCZVYJKBNXIPU-DAEIAALESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.313,"smiles":"C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432018","spectrum_index":19415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_tetraethylene glycol","exact_mass":566.383,"inchikey":"NKJJXCBERNLRSN-DYADMSCZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":567.39,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432019","spectrum_index":19416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_D-Mannitol","exact_mass":554.346,"inchikey":"XUXVJGJVEMFJNF-RFPAEPSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.353,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432022","spectrum_index":19417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_benzyl alcohol","exact_mass":480.324,"inchikey":"MEVQIGNFZNOTSF-PNPZQHOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.331,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432023","spectrum_index":19418},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_D-Mannitol","exact_mass":554.345,"inchikey":"DSKFQYADGWPQMD-RFPAEPSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.326,"smiles":"C[C@H](CCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432024","spectrum_index":19419},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_D(+)-galactose","exact_mass":552.33,"inchikey":"MGMDQCFYDFNNCE-DBVNKODOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.311,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432027","spectrum_index":19420},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_D(+)-galactose","exact_mass":552.33,"inchikey":"MGMDQCFYDFNNCE-DBVNKODOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":553.337,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432029","spectrum_index":19421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_bisphenol A","exact_mass":600.383,"inchikey":"QLZSTKMPGGEYPH-VSZFHFFYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.39,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432032","spectrum_index":19422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_hydroquinone","exact_mass":482.303,"inchikey":"BHMBDVQMPXEFCJ-CKENOUDZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.31,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432033","spectrum_index":19423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k_kojic acid","exact_mass":514.293,"inchikey":"KGPGFPWIOPSZJV-BOXAFCFSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.3,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432035","spectrum_index":19424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017432036","spectrum_index":19425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":172.073,"inchikey":"RQJZUUPDEMMVDL-MTCKZIEXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.08,"smiles":"O=CC/C=C(OC)\\C(OC)=C\\O","spectrum_id":"CCMSLIB00017432037","spectrum_index":19426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.057,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.064,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017432038","spectrum_index":19427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.164,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.171,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432040","spectrum_index":19428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.028,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.035,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017432041","spectrum_index":19429},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k","exact_mass":390.282,"inchikey":"JWZBXKZZDYMDCJ-IJPFKRJSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.264,"smiles":"O[C@@H](C[C@@]12[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC1=O","spectrum_id":"CCMSLIB00017432042","spectrum_index":19430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 6k","exact_mass":390.282,"inchikey":"JWZBXKZZDYMDCJ-IJPFKRJSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.289,"smiles":"O[C@@H](C[C@@]12[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC1=O","spectrum_id":"CCMSLIB00017432044","spectrum_index":19431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432047","spectrum_index":19432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432049","spectrum_index":19433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_cinchonine","exact_mass":684.45,"inchikey":"VKXDATJRMBJBKZ-BNBSPPJWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":685.457,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017432050","spectrum_index":19434},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_3-methyl-2-buten-1-ol","exact_mass":476.351,"inchikey":"RRKQZNOIKZVBIH-NREQDZOHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.332,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432051","spectrum_index":19435},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017432053","spectrum_index":19436},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_2,4-decadien-1-ol","exact_mass":544.412,"inchikey":"XXWBBUTVGSKQRV-ZWSBJFHPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":508.393,"smiles":"CCCCCC=CC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432057","spectrum_index":19437},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_2,4-decadien-1-ol","exact_mass":544.412,"inchikey":"XXWBBUTVGSKQRV-ZWSBJFHPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.969,"smiles":"CCCCCC=CC=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432058","spectrum_index":19438},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_methyl 4-hydroxyphenylacetate","exact_mass":556.341,"inchikey":"NFMBZIZERPHVTI-FISWRYIWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.898,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017432062","spectrum_index":19439},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_syringaldehyde","exact_mass":572.335,"inchikey":"DQMHTBRHITUXAZ-OEVVECLKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.892,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432064","spectrum_index":19440},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_2-amino-2-methyl-1-propanol","exact_mass":479.363,"inchikey":"TXFHOGSJIZXREA-DBCSGPSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.37,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017432070","spectrum_index":19441},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_2-butene-1,4-diol","exact_mass":478.333,"inchikey":"SMUDFKUCOJKQAL-RFVJNONWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.89,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017432071","spectrum_index":19442},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_1,2,6-trihydroxyhexane","exact_mass":524.372,"inchikey":"WTCWGRKQQTWUEA-NMZYKJINSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.353,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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","spectrum_id":"CCMSLIB00017432073","spectrum_index":19443},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_tetraethylene glycol","exact_mass":584.391,"inchikey":"ZZXXFFPNAKGVPL-GOMOODBVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.398,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017432077","spectrum_index":19444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_D(-)-Fructose","exact_mass":570.341,"inchikey":"ADILGSWRWFWWQC-DFHJJDMLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.348,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[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","spectrum_id":"CCMSLIB00017432079","spectrum_index":19445},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_bisphenol A","exact_mass":618.391,"inchikey":"CBKMMRPESCCXFV-AULOILKASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.948,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017432080","spectrum_index":19446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_bisphenol A","exact_mass":618.385,"inchikey":"CBKMMRPESCCXFV-AULOILKASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":619.392,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017432082","spectrum_index":19447},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b_3-hydroxybenzaldehyde","exact_mass":512.316,"inchikey":"IJTZDTZQTRRMSL-QECHKVFTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.873,"smiles":"C[C@H](CCC(=O)Oc1cccc(C=O)c1)[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","spectrum_id":"CCMSLIB00017432086","spectrum_index":19448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.047,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017432091","spectrum_index":19449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017432092","spectrum_index":19450},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432094","spectrum_index":19451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12b","exact_mass":408.281,"inchikey":"BHQCQFFYRZLCQQ-BJOVICNYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.288,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017432095","spectrum_index":19452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.211,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.218,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432097","spectrum_index":19453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432099","spectrum_index":19454},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_4-hydroxybenzaldehyde","exact_mass":502.327,"inchikey":"BAEBTQRNVOMBOF-NNUMNPDWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.334,"smiles":"C/C(C=O)=C\\C=COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432100","spectrum_index":19455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_cinchonine","exact_mass":684.451,"inchikey":"VKXDATJRMBJBKZ-FWJNAAEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":685.458,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017432101","spectrum_index":19456},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_3-methyl-2-buten-1-ol","exact_mass":476.35,"inchikey":"RRKQZNOIKZVBIH-WKRPXWFXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.331,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432102","spectrum_index":19457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017432105","spectrum_index":19458},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":422.306,"inchikey":"DLYVTEULDNMQAR-IORFIOCPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.288,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432112","spectrum_index":19459},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":422.307,"inchikey":"DLYVTEULDNMQAR-IORFIOCPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.864,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432113","spectrum_index":19460},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_1,2,6-trihydroxyhexane","exact_mass":524.37,"inchikey":"OFTQWVVDHQBAPP-WXGSARDKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.351,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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","spectrum_id":"CCMSLIB00017432118","spectrum_index":19461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_2-amino-2-methyl-1-propanol","exact_mass":479.362,"inchikey":"TXFHOGSJIZXREA-SRVGAWNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.369,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017432120","spectrum_index":19462},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_tetraethylene glycol","exact_mass":540.366,"inchikey":"RZGIHZBRNQHWOU-PDZAWSPISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.347,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017432124","spectrum_index":19463},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_tetraethylene glycol","exact_mass":540.366,"inchikey":"RZGIHZBRNQHWOU-PDZAWSPISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.923,"smiles":"C[C@H](CCC(=O)OCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017432125","spectrum_index":19464},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_tetraethylene glycol","exact_mass":584.392,"inchikey":"ZZXXFFPNAKGVPL-RTPLYCMYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.373,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017432127","spectrum_index":19465},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_tetraethylene glycol","exact_mass":584.392,"inchikey":"ZZXXFFPNAKGVPL-RTPLYCMYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.399,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017432129","spectrum_index":19466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_D(-)-Fructose","exact_mass":570.339,"inchikey":"ADILGSWRWFWWQC-REKMDIEASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.346,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[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","spectrum_id":"CCMSLIB00017432131","spectrum_index":19467},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_bisphenol A","exact_mass":618.391,"inchikey":"CBKMMRPESCCXFV-PKXPDUHKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.372,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017432133","spectrum_index":19468},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_bisphenol A","exact_mass":618.391,"inchikey":"CBKMMRPESCCXFV-PKXPDUHKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.948,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017432134","spectrum_index":19469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_2-hydroxy-4-methoxybenzaldehyde","exact_mass":528.309,"inchikey":"SALXMXDLILLSQN-ZCAGBXSKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.316,"smiles":"C[C@H](CCC(=O)Oc1ccc(C=O)c(O)c1)[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","spectrum_id":"CCMSLIB00017432138","spectrum_index":19470},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_estrone","exact_mass":660.438,"inchikey":"XDMNSSMMDOTHGZ-JYLVYMKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.42,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017432139","spectrum_index":19471},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_estrone","exact_mass":660.438,"inchikey":"XDMNSSMMDOTHGZ-JYLVYMKBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.995,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017432140","spectrum_index":19472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_3-hydroxybenzaldehyde","exact_mass":512.314,"inchikey":"IJTZDTZQTRRMSL-DKYVVGNQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.321,"smiles":"C[C@H](CCC(=O)Oc1cccc(C=O)c1)[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","spectrum_id":"CCMSLIB00017432143","spectrum_index":19473},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b_p-cresol","exact_mass":498.336,"inchikey":"ZLJLTEFXNVCIOB-OITBQALBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.893,"smiles":"Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017432147","spectrum_index":19474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.064,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.071,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017432149","spectrum_index":19475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017432150","spectrum_index":19476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432152","spectrum_index":19477},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12b","exact_mass":408.281,"inchikey":"BHQCQFFYRZLCQQ-KRHHAYMPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.288,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017432153","spectrum_index":19478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432154","spectrum_index":19479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.176,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.183,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432156","spectrum_index":19480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_cinchonine","exact_mass":696.482,"inchikey":"NMQICWTYPIWNED-OEGPAJEFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":697.489,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017432157","spectrum_index":19481},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":554.361,"inchikey":"NBHHOMFENVZPNE-ZLNCJVRFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.342,"smiles":"CC(=O)c1ccc(OC(=O)CCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(C)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1O","spectrum_id":"CCMSLIB00017432160","spectrum_index":19482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":554.361,"inchikey":"NBHHOMFENVZPNE-ZLNCJVRFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.368,"smiles":"CC(=O)c1ccc(OC(=O)CCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(C)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1O","spectrum_id":"CCMSLIB00017432162","spectrum_index":19483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017432165","spectrum_index":19484},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_1,3-propanediol","exact_mass":478.365,"inchikey":"YRLONYYTFCQJCC-LCMYQEPBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.346,"smiles":"CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OCCCO)CC[C@H]3[C@H]12","spectrum_id":"CCMSLIB00017432167","spectrum_index":19485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_1,3-propanediol","exact_mass":478.365,"inchikey":"YRLONYYTFCQJCC-LCMYQEPBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.372,"smiles":"CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OCCCO)CC[C@H]3[C@H]12","spectrum_id":"CCMSLIB00017432169","spectrum_index":19486},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_tetraethylene glycol","exact_mass":464.35,"inchikey":"YVMXKGHILUYSGB-FWKKXADQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.331,"smiles":"CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OCCO)CC[C@H]3[C@H]12","spectrum_id":"CCMSLIB00017432171","spectrum_index":19487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_tetraethylene glycol","exact_mass":464.35,"inchikey":"YVMXKGHILUYSGB-FWKKXADQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.357,"smiles":"CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OCCO)CC[C@H]3[C@H]12","spectrum_id":"CCMSLIB00017432173","spectrum_index":19488},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_benzyl alcohol","exact_mass":510.372,"inchikey":"WWZABZMZVKLNEX-CLRNUQPRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.353,"smiles":"CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OCc4ccccc4)CC[C@H]3[C@H]12","spectrum_id":"CCMSLIB00017432176","spectrum_index":19489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_benzyl alcohol","exact_mass":510.372,"inchikey":"WWZABZMZVKLNEX-CLRNUQPRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.379,"smiles":"CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OCc4ccccc4)CC[C@H]3[C@H]12","spectrum_id":"CCMSLIB00017432178","spectrum_index":19490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_chenodeoxycholic acid","exact_mass":794.603,"inchikey":"AGOBJWRKGBQRQV-LJZUSBCZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":795.61,"smiles":"CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)O[C@@H]4CC[C@@]5(C)C(C4)C[C@@H](O)[C@H]4[C@@H]6CC[C@H]([C@H](C)CCC(=O)O)[C@@]6(C)CC[C@@H]45)CC[C@H]3[C@H]12","spectrum_id":"CCMSLIB00017432181","spectrum_index":19491},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_chimyl alcohol","exact_mass":644.574,"inchikey":"ORHIBPUAGCGUHO-JRIVFBIBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.555,"smiles":"CCCCCCCCCCCCCCCCOC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432183","spectrum_index":19492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me_chimyl alcohol","exact_mass":644.574,"inchikey":"ORHIBPUAGCGUHO-JRIVFBIBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":645.581,"smiles":"CCCCCCCCCCCCCCCCOC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432185","spectrum_index":19493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.047,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017432189","spectrum_index":19494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.044,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017432190","spectrum_index":19495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017432191","spectrum_index":19496},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432193","spectrum_index":19497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.026,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.033,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017432194","spectrum_index":19498},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me","exact_mass":420.323,"inchikey":"UQXPEZMZEJGSJM-CRKJAARESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.305,"smiles":"O[C@@H]1CC[C@@]2([C@]3(C[C@H](O)[C@@]4([C@H](CC[C@]4([C@@]3(C(C)C[C@@]2(C1)[H])[H])[H])[C@@H](CCCC(O)=O)C)C)[H])C","spectrum_id":"CCMSLIB00017432195","spectrum_index":19499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C25 3a, 12a, 7Me","exact_mass":420.323,"inchikey":"UQXPEZMZEJGSJM-CRKJAARESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.33,"smiles":"O[C@@H]1CC[C@@]2([C@]3(C[C@H](O)[C@@]4([C@H](CC[C@]4([C@@]3(C(C)C[C@@]2(C1)[H])[H])[H])[C@@H](CCCC(O)=O)C)C)[H])C","spectrum_id":"CCMSLIB00017432197","spectrum_index":19500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432199","spectrum_index":19501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432201","spectrum_index":19502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017432205","spectrum_index":19503},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"p-cresol","exact_mass":108.057,"inchikey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":109.064,"smiles":"CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017432207","spectrum_index":19504},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a, 12a_1,2-butanediol","exact_mass":478.332,"inchikey":"AWKHCZUKTMADHY-ACDWCGPFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.313,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432208","spectrum_index":19505},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a, 12a_1,2-butanediol","exact_mass":478.333,"inchikey":"AWKHCZUKTMADHY-ACDWCGPFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.89,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432209","spectrum_index":19506},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a, 12a_2-hydroxy-4-methoxybenzaldehyde","exact_mass":420.291,"inchikey":"CIZOGAIBGCZRCL-PXOOZVEKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.272,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432211","spectrum_index":19507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a, 12a_syringaldehyde","exact_mass":556.303,"inchikey":"NWXSKMOVRVQGTR-QPNQTBFDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.31,"smiles":"COc1cc(C=O)cc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)c1O","spectrum_id":"CCMSLIB00017432215","spectrum_index":19508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a, 12a_2-amino-2-methyl-1-propanol","exact_mass":477.347,"inchikey":"TYROEXQAQSQZID-NPVBQURMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.354,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432216","spectrum_index":19509},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a, 12a_2-butene-1,4-diol","exact_mass":476.316,"inchikey":"PYTXKRODYHGTMK-XEMHEKBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.297,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432218","spectrum_index":19510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a, 12a_2-butene-1,4-diol","exact_mass":476.315,"inchikey":"PYTXKRODYHGTMK-XEMHEKBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.322,"smiles":"C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432220","spectrum_index":19511},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a, 12a_tetraethylene glycol","exact_mass":494.325,"inchikey":"ROGOIMGOHBWUAV-XEMHEKBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.306,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432222","spectrum_index":19512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3k, 7a, 12a_tetraethylene glycol","exact_mass":494.325,"inchikey":"ROGOIMGOHBWUAV-XEMHEKBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.332,"smiles":"C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432224","spectrum_index":19513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-hydroxybenzaldehyde","exact_mass":122.035,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.042,"smiles":"O=CC1=CC=CC(O)=C1","spectrum_id":"CCMSLIB00017432227","spectrum_index":19514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017432228","spectrum_index":19515},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.16,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.142,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432229","spectrum_index":19516},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432231","spectrum_index":19517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.025,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.032,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017432233","spectrum_index":19518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.116,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.123,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017432234","spectrum_index":19519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.212,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.219,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432235","spectrum_index":19520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432237","spectrum_index":19521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.046,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.053,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017432240","spectrum_index":19522},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_2-ethylphenol","exact_mass":496.358,"inchikey":"FIZUEXAGDVZLFF-IUDPRHNGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.339,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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":"CCMSLIB00017432241","spectrum_index":19523},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_methyl 4-hydroxyphenylacetate","exact_mass":540.353,"inchikey":"UKESWERHHAWUTG-ITBSCTEBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.334,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017432244","spectrum_index":19524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_methyl 4-hydroxyphenylacetate","exact_mass":540.353,"inchikey":"UKESWERHHAWUTG-ITBSCTEBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.36,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1","spectrum_id":"CCMSLIB00017432246","spectrum_index":19525},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_1,2,6-trihydroxyhexane","exact_mass":508.379,"inchikey":"RDSSHTDZRPGMPG-SQSTUFPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.36,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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":"CCMSLIB00017432249","spectrum_index":19526},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_1,2,6-trihydroxyhexane","exact_mass":508.379,"inchikey":"RDSSHTDZRPGMPG-SQSTUFPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.936,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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":"CCMSLIB00017432250","spectrum_index":19527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_1,2,6-trihydroxyhexane","exact_mass":508.379,"inchikey":"RDSSHTDZRPGMPG-SQSTUFPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.386,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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":"CCMSLIB00017432252","spectrum_index":19528},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_D(-)-Fructose","exact_mass":554.351,"inchikey":"CCSTXGOVTSAXFT-SCCCGCSCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.908,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017432253","spectrum_index":19529},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_2-amino-2-methyl-1-propanol","exact_mass":463.369,"inchikey":"YTHBONLPIJZFQE-OLZUBPPLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.351,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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":"CCMSLIB00017432257","spectrum_index":19530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_2-amino-2-methyl-1-propanol","exact_mass":463.369,"inchikey":"YTHBONLPIJZFQE-OLZUBPPLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.376,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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":"CCMSLIB00017432259","spectrum_index":19531},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_tetraethylene glycol","exact_mass":480.349,"inchikey":"WONOACCZHUUJTD-XFHNMMOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.33,"smiles":"C[C@H](CCC(=O)OCCOCCO)[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":"CCMSLIB00017432261","spectrum_index":19532},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_tetraethylene glycol","exact_mass":568.405,"inchikey":"VFNWPFJMSVDKQD-LYPOYCRISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.386,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017432264","spectrum_index":19533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_tetraethylene glycol","exact_mass":568.408,"inchikey":"VFNWPFJMSVDKQD-LYPOYCRISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.415,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017432266","spectrum_index":19534},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_D-Mannitol","exact_mass":556.368,"inchikey":"KHLYZCMPDBCSLS-WSILQSDBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.349,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017432267","spectrum_index":19535},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_D-Mannitol","exact_mass":556.368,"inchikey":"KHLYZCMPDBCSLS-WSILQSDBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.925,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017432268","spectrum_index":19536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_D-Mannitol","exact_mass":556.368,"inchikey":"KHLYZCMPDBCSLS-WSILQSDBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.375,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017432270","spectrum_index":19537},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_benzyl alcohol","exact_mass":482.343,"inchikey":"UOBHRNGJHROPKX-GNMLMGFWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.324,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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":"CCMSLIB00017432272","spectrum_index":19538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_benzyl alcohol","exact_mass":482.343,"inchikey":"UOBHRNGJHROPKX-GNMLMGFWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.35,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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":"CCMSLIB00017432273","spectrum_index":19539},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_D(+)-galactose","exact_mass":554.351,"inchikey":"FABHTQBBYDEWAK-ONOKRXABSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.332,"smiles":"C[C@H](CCC(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=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":"CCMSLIB00017432275","spectrum_index":19540},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_D(+)-galactose","exact_mass":554.35,"inchikey":"OGBHMBUFKQLIJW-PIBYIDHQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.907,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[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":"CCMSLIB00017432276","spectrum_index":19541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_D(+)-galactose","exact_mass":554.352,"inchikey":"OGBHMBUFKQLIJW-PIBYIDHQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.359,"smiles":"C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[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":"CCMSLIB00017432278","spectrum_index":19542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_2-hydroxy-4-methoxybenzaldehyde","exact_mass":512.317,"inchikey":"ATQBNJWWUVHZSK-IQDWVJCXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.324,"smiles":"C[C@H](CCC(=O)Oc1ccc(C=O)c(O)c1)[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":"CCMSLIB00017432280","spectrum_index":19543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_hydroquinone","exact_mass":484.322,"inchikey":"XDKZVHPOQUQLEW-WVPCZKKUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.329,"smiles":"C[C@H](CCC(=O)Oc1ccc(O)cc1)[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":"CCMSLIB00017432282","spectrum_index":19544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_catechol","exact_mass":484.32,"inchikey":"AFLUFDKNJQUJBP-ZWXNMXSASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.327,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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":"CCMSLIB00017432284","spectrum_index":19545},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_kojic acid","exact_mass":516.315,"inchikey":"MNGIQNGXTZSTTD-JGRQMFDNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.296,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017432285","spectrum_index":19546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a_kojic acid","exact_mass":516.315,"inchikey":"MNGIQNGXTZSTTD-JGRQMFDNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.322,"smiles":"C[C@H](CCC(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017432287","spectrum_index":19547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.057,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.064,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017432290","spectrum_index":19548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.161,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.168,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432292","spectrum_index":19549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"kojic acid","exact_mass":142.025,"inchikey":"BEJNERDRQOWKJM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":143.033,"smiles":"OC1=COC(CO)=CC1=O","spectrum_id":"CCMSLIB00017432293","spectrum_index":19550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.208,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.215,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432296","spectrum_index":19551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.172,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.179,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432298","spectrum_index":19552},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_cinchonine","exact_mass":698.464,"inchikey":"CFPHRHNNZULPPU-MDVRHADWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":699.471,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017432299","spectrum_index":19553},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":556.339,"inchikey":"IELBHNVPTZEBHM-MQQSQUFRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":520.32,"smiles":"CC(=O)c1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@]23C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@@]4(C)O)cc1O","spectrum_id":"CCMSLIB00017432300","spectrum_index":19554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":556.339,"inchikey":"IELBHNVPTZEBHM-MQQSQUFRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":557.346,"smiles":"CC(=O)c1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@]23C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@@]4(C)O)cc1O","spectrum_id":"CCMSLIB00017432301","spectrum_index":19555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_farnesol","exact_mass":626.494,"inchikey":"KXWCYGOKPQIMQV-FCGOEMDCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":627.501,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432303","spectrum_index":19556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017432307","spectrum_index":19557},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_1,2-butanediol","exact_mass":494.361,"inchikey":"RVAFNWKYVGWIHJ-WPJNUSEQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.342,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432309","spectrum_index":19558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_1,2-butanediol","exact_mass":494.361,"inchikey":"RVAFNWKYVGWIHJ-WPJNUSEQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.368,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432311","spectrum_index":19559},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_2-dodecanol","exact_mass":590.492,"inchikey":"RCNRYFZHVWLGRM-FDTXSJJOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.473,"smiles":"CCCCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432315","spectrum_index":19560},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_2-dodecanol","exact_mass":590.492,"inchikey":"RCNRYFZHVWLGRM-FDTXSJJOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.049,"smiles":"CCCCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432316","spectrum_index":19561},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_1-hepatanol","exact_mass":520.413,"inchikey":"XCXQKNHQUXSQAK-PXBFUXJVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":484.394,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432320","spectrum_index":19562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_1-hepatanol","exact_mass":520.413,"inchikey":"XCXQKNHQUXSQAK-PXBFUXJVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.42,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432322","spectrum_index":19563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_(S)-(-)-2-methyl-1-butanol","exact_mass":492.382,"inchikey":"RWNOZXXAACXGPP-WLWXSXLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.389,"smiles":"CC[C@H](C)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432325","spectrum_index":19564},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_2-ethylphenol","exact_mass":526.367,"inchikey":"DWAHICXXUQSHSM-LVZBLVPUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.348,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432327","spectrum_index":19565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_2-ethylphenol","exact_mass":526.367,"inchikey":"DWAHICXXUQSHSM-LVZBLVPUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.374,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432329","spectrum_index":19566},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_methyl 4-hydroxyphenylacetate","exact_mass":436.323,"inchikey":"USRWPJWUCQSQIR-YZGZBPNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.304,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432332","spectrum_index":19567},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_methyl 4-hydroxyphenylacetate","exact_mass":436.323,"inchikey":"USRWPJWUCQSQIR-YZGZBPNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.88,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432333","spectrum_index":19568},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_methyl 4-hydroxyphenylacetate","exact_mass":570.358,"inchikey":"NXVOMOHZSKVFIH-OPEYBNEUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.339,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@]23C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@@]4(C)O)cc1","spectrum_id":"CCMSLIB00017432336","spectrum_index":19569},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_D(-)-Fructose","exact_mass":584.357,"inchikey":"WHUSBMKTVJDZCW-MKGAEULWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.338,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432340","spectrum_index":19570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_D(-)-Fructose","exact_mass":584.357,"inchikey":"WHUSBMKTVJDZCW-MKGAEULWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.364,"smiles":"C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432341","spectrum_index":19571},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_2-amino-2-methyl-1-propanol","exact_mass":493.378,"inchikey":"VLWCUAZOUQRPOD-QLPUQVTOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.359,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432343","spectrum_index":19572},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_2-amino-2-methyl-1-propanol","exact_mass":493.378,"inchikey":"VLWCUAZOUQRPOD-QLPUQVTOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.935,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432344","spectrum_index":19573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_2-amino-2-methyl-1-propanol","exact_mass":493.378,"inchikey":"VLWCUAZOUQRPOD-QLPUQVTOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.385,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432346","spectrum_index":19574},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_1,3-propanediol","exact_mass":480.348,"inchikey":"RDKMBWFGTFIZBA-WVAMBBLPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.905,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432349","spectrum_index":19575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_1,3-propanediol","exact_mass":480.346,"inchikey":"RDKMBWFGTFIZBA-WVAMBBLPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.353,"smiles":"C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432350","spectrum_index":19576},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_tetraethylene glycol","exact_mass":598.409,"inchikey":"BEJPHYNAIZCWQT-CTPXSJLESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":562.391,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432352","spectrum_index":19577},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_tetraethylene glycol","exact_mass":598.409,"inchikey":"BEJPHYNAIZCWQT-CTPXSJLESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.966,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432353","spectrum_index":19578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_tetraethylene glycol","exact_mass":598.409,"inchikey":"BEJPHYNAIZCWQT-CTPXSJLESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":599.416,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432355","spectrum_index":19579},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_D(-)-Fructose","exact_mass":584.357,"inchikey":"NAXVGVSLCLQEFN-MKGAEULWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.338,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432360","spectrum_index":19580},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_D(-)-Fructose","exact_mass":584.357,"inchikey":"NAXVGVSLCLQEFN-MKGAEULWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.914,"smiles":"C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432361","spectrum_index":19581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_D(-)-Fructose","exact_mass":584.357,"inchikey":"FMZJXCNGDSACJH-HFZLMNQBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.364,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432365","spectrum_index":19582},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_estrone","exact_mass":674.456,"inchikey":"KAHGBVDREFMJPX-OZUWNUNMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":638.437,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O","spectrum_id":"CCMSLIB00017432369","spectrum_index":19583},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_p-cresol","exact_mass":512.351,"inchikey":"QJLMPOLQJIBVHT-PDSXMUBKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.908,"smiles":"Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@]23C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@@]4(C)O)cc1","spectrum_id":"CCMSLIB00017432371","spectrum_index":19584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me_p-cresol","exact_mass":512.351,"inchikey":"QJLMPOLQJIBVHT-PDSXMUBKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.358,"smiles":"Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@]23C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@@]4(C)O)cc1","spectrum_id":"CCMSLIB00017432372","spectrum_index":19585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.057,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.064,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017432375","spectrum_index":19586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.164,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.171,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432377","spectrum_index":19587},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me","exact_mass":422.308,"inchikey":"YSLVYCWXAPPBIQ-YILQRMSXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.289,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@](O)(C)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017432378","spectrum_index":19588},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7a, 12a, 7B-Me","exact_mass":422.308,"inchikey":"YSLVYCWXAPPBIQ-YILQRMSXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.865,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@](O)(C)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017432379","spectrum_index":19589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(R)-(-)-methyl mandelate","exact_mass":166.065,"inchikey":"ITATYELQCJRCCK-MRVPVSSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.072,"smiles":"O[C@H](C1=CC=CC=C1)C(OC)=O","spectrum_id":"CCMSLIB00017432381","spectrum_index":19590},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.211,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.192,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432382","spectrum_index":19591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.211,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.218,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432383","spectrum_index":19592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432384","spectrum_index":19593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7OAc, 12a_2-amino-2-methyl-1-propanol","exact_mass":521.361,"inchikey":"WSIQTSRSAGNRDB-CWLOIBRYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":522.368,"smiles":"CC(=O)OC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC(C)(C)N)CC[C@H]3[C@H]12","spectrum_id":"CCMSLIB00017432385","spectrum_index":19594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7OAc, 12a_(S)-(+)-2-hexanol","exact_mass":534.394,"inchikey":"WRWQQPPKFDWDEP-KGUOAFRMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":535.401,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(C)=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00017432389","spectrum_index":19595},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_cinchonine","exact_mass":640.425,"inchikey":"SRFLUVLZTIKMBH-HYQZVMCZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":641.432,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017432391","spectrum_index":19596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":498.299,"inchikey":"SUKGQSLXYZWGDE-HLSRHMSNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.306,"smiles":"CC(=O)c1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1O","spectrum_id":"CCMSLIB00017432392","spectrum_index":19597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017432394","spectrum_index":19598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_D(-)-Fructose","exact_mass":526.314,"inchikey":"SSULHTJMNXLZHY-VDSMAZAZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.321,"smiles":"C[C@H](C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017432401","spectrum_index":19599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_2-amino-2-methyl-1-propanol","exact_mass":435.337,"inchikey":"PTEZJYJFLMPFSB-VTUVFZQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.344,"smiles":"C[C@H](C(=O)OCC(C)(C)N)[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":"CCMSLIB00017432403","spectrum_index":19600},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_2-butene-1,4-diol","exact_mass":434.307,"inchikey":"NNNLGUWUKQFVJF-ZJULGVKISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.288,"smiles":"C[C@H](C(=O)OCC=CCO)[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":"CCMSLIB00017432404","spectrum_index":19601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_1,2,6-trihydroxyhexane","exact_mass":480.346,"inchikey":"ZUEAXIJXMWNHQG-TUCQNXPWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.353,"smiles":"C[C@H](C(=O)OCCCCC(O)CO)[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":"CCMSLIB00017432406","spectrum_index":19602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_1,8-Octanediol","exact_mass":492.375,"inchikey":"VYAUXVWFZBLBCB-UUXHSRFSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":493.382,"smiles":"C[C@H](C(=O)OCCCCCCCCO)[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":"CCMSLIB00017432407","spectrum_index":19603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_1,3-propanediol","exact_mass":422.307,"inchikey":"GIAKDFJHTRABLA-AZRRCHRRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.314,"smiles":"C[C@H](C(=O)OCCCO)[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":"CCMSLIB00017432408","spectrum_index":19604},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_tetraethylene glycol","exact_mass":540.366,"inchikey":"XNRAAZUKJWGWKT-UUXHSRFSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":504.347,"smiles":"C[C@H](C(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017432411","spectrum_index":19605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_tetraethylene glycol","exact_mass":540.366,"inchikey":"XNRAAZUKJWGWKT-UUXHSRFSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.373,"smiles":"C[C@H](C(=O)OCCOCCOCCOCCO)[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":"CCMSLIB00017432413","spectrum_index":19606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_D-Mannitol","exact_mass":528.33,"inchikey":"WAABDTPXROWQDO-JONMPYEUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.337,"smiles":"C[C@H](C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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":"CCMSLIB00017432416","spectrum_index":19607},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_D(+)-galactose","exact_mass":526.316,"inchikey":"SVWPIQDAFUVZBX-NXOUCFHYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.297,"smiles":"C[C@H](C(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[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":"CCMSLIB00017432417","spectrum_index":19608},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_D(+)-galactose","exact_mass":526.316,"inchikey":"SVWPIQDAFUVZBX-NXOUCFHYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.873,"smiles":"C[C@H](C(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[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":"CCMSLIB00017432418","spectrum_index":19609},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_D(+)-galactose","exact_mass":526.316,"inchikey":"AAJDAQOLRAZSRS-OCUJBQSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":490.297,"smiles":"C[C@H](C(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=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":"CCMSLIB00017432423","spectrum_index":19610},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_bisphenol A","exact_mass":574.366,"inchikey":"PFVDCJQHRIRZMX-JVVKSFELSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":538.347,"smiles":"C[C@H](C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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":"CCMSLIB00017432425","spectrum_index":19611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_estrone","exact_mass":616.409,"inchikey":"GPTJROWNLZXBFU-RWDGIVAJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.416,"smiles":"C[C@H](C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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":"CCMSLIB00017432428","spectrum_index":19612},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_kojic acid","exact_mass":488.28,"inchikey":"CUAPZCXPJZDCGI-IUCJNCCDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.262,"smiles":"C[C@H](C(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017432429","spectrum_index":19613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a_kojic acid","exact_mass":488.279,"inchikey":"CUAPZCXPJZDCGI-IUCJNCCDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.286,"smiles":"C[C@H](C(=O)Oc1coc(CO)cc1=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":"CCMSLIB00017432431","spectrum_index":19614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.047,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017432440","spectrum_index":19615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.165,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.172,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432442","spectrum_index":19616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.115,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.122,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017432443","spectrum_index":19617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.213,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.22,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432445","spectrum_index":19618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.177,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432447","spectrum_index":19619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxybenzaldehyde","exact_mass":112.05,"inchikey":"BXWRAQFNTPEMLD-PIXFVPMGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":113.057,"smiles":"C/C(C=O)=C\\C=C\\O","spectrum_id":"CCMSLIB00017432449","spectrum_index":19620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,(8-14)\u00ce\u201d,12a-C24oic(OH)2(C=C)_1,2-butanediol","exact_mass":462.338,"inchikey":"UBOGYOBYLORGGC-WLAWUQGFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.345,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C","spectrum_id":"CCMSLIB00017432451","spectrum_index":19621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,(8-14)\u00ce\u201d,12a-C24oic(OH)2(C=C)_2-heptanol","exact_mass":488.378,"inchikey":"KEENWGKQENGLNR-KFOIAQHOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.385,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C","spectrum_id":"CCMSLIB00017432452","spectrum_index":19622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,(8-14)\u00ce\u201d,12a-C24oic(OH)2(C=C)_2,4-decadien-1-ol","exact_mass":526.406,"inchikey":"FTPFDLYJQQCIBN-VDOOQEBKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.413,"smiles":"CCCCCC=CC=CCOC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C","spectrum_id":"CCMSLIB00017432453","spectrum_index":19623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,(8-14)\u00ce\u201d,12a-C24oic(OH)2(C=C)_1-hepatanol","exact_mass":488.389,"inchikey":"NDKJNIGFJGDMOS-ADIMIPEJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.396,"smiles":"CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C","spectrum_id":"CCMSLIB00017432455","spectrum_index":19624},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,(8-14)\u00ce\u201d,12a-C24oic(OH)2(C=C)_syringaldehyde","exact_mass":404.294,"inchikey":"PKQYZGMJGFTLCT-GFJNHLOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.275,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C","spectrum_id":"CCMSLIB00017432456","spectrum_index":19625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,(8-14)\u00ce\u201d,12a-C24oic(OH)2(C=C)_syringaldehyde","exact_mass":404.298,"inchikey":"PKQYZGMJGFTLCT-GFJNHLOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.305,"smiles":"COC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C","spectrum_id":"CCMSLIB00017432458","spectrum_index":19626},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,(8-14)\u00ce\u201d,12a-C24oic(OH)2(C=C)_D-Mannitol","exact_mass":554.353,"inchikey":"KJDVNXRUUGLVBK-FLCNVCLPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":518.334,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C","spectrum_id":"CCMSLIB00017432461","spectrum_index":19627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,(8-14)\u00ce\u201d,12a-C24oic(OH)2(C=C)_D-Mannitol","exact_mass":554.353,"inchikey":"KJDVNXRUUGLVBK-FLCNVCLPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.36,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C","spectrum_id":"CCMSLIB00017432463","spectrum_index":19628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a,(8-14)\u00ce\u201d,12a-C24oic(OH)2(C=C)_benzyl alcohol","exact_mass":480.315,"inchikey":"HCEXFVMJZSMFOE-BGHLVBLTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.322,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C","spectrum_id":"CCMSLIB00017432464","spectrum_index":19629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.166,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.173,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432466","spectrum_index":19630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.112,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.119,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017432467","spectrum_index":19631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_cinchonine","exact_mass":656.419,"inchikey":"NLULZNBCVJHZQQ-AEWXWSHISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":657.426,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)[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)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017432468","spectrum_index":19632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":514.293,"inchikey":"ZGEUEVIVGMIZBR-FMENNLGUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.3,"smiles":"CC(=O)c1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1O","spectrum_id":"CCMSLIB00017432469","spectrum_index":19633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_farnesol","exact_mass":584.444,"inchikey":"ZJMLEKSEVKBUHV-UCWVWJEHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.451,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)[C@@H](C)[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","spectrum_id":"CCMSLIB00017432470","spectrum_index":19634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_1,2-butanediol","exact_mass":452.311,"inchikey":"WCSSPYYTSSTJHQ-DCLCQHACSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.318,"smiles":"CCC(CO)OC(=O)[C@@H](C)[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","spectrum_id":"CCMSLIB00017432474","spectrum_index":19635},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_1-octadecanol","exact_mass":632.538,"inchikey":"UTULUEQFRJAYOL-BFFZURGGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":596.519,"smiles":"CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](C)[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","spectrum_id":"CCMSLIB00017432478","spectrum_index":19636},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_1-octadecanol","exact_mass":632.538,"inchikey":"UTULUEQFRJAYOL-BFFZURGGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":578.095,"smiles":"CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](C)[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","spectrum_id":"CCMSLIB00017432479","spectrum_index":19637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_1-octadecanol","exact_mass":632.538,"inchikey":"UTULUEQFRJAYOL-BFFZURGGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":633.545,"smiles":"CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](C)[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","spectrum_id":"CCMSLIB00017432481","spectrum_index":19638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_chimyl alcohol","exact_mass":678.544,"inchikey":"XNRPGJIZLQSXDY-VUWVLJPASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":679.551,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)[C@@H](C)[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","spectrum_id":"CCMSLIB00017432484","spectrum_index":19639},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_chimyl alcohol","exact_mass":678.544,"inchikey":"KOCOOXMXLXFDFX-WABFSOBGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":642.525,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)[C@@H](C)[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","spectrum_id":"CCMSLIB00017432486","spectrum_index":19640},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_chimyl alcohol","exact_mass":678.544,"inchikey":"KOCOOXMXLXFDFX-WABFSOBGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":624.101,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)[C@@H](C)[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","spectrum_id":"CCMSLIB00017432487","spectrum_index":19641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_syringaldehyde","exact_mass":544.303,"inchikey":"PBMDLPYBIMOQAB-VNOBVSBYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.31,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)[C@@H](C)[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","spectrum_id":"CCMSLIB00017432491","spectrum_index":19642},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_2-amino-2-methyl-1-propanol","exact_mass":451.33,"inchikey":"SRTZZBFGGQEELA-WFWAHWSOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.311,"smiles":"C[C@H](C(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017432494","spectrum_index":19643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_2-amino-2-methyl-1-propanol","exact_mass":451.33,"inchikey":"SRTZZBFGGQEELA-WFWAHWSOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.337,"smiles":"C[C@H](C(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017432496","spectrum_index":19644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_1,8-Octanediol","exact_mass":508.369,"inchikey":"BSFRDDOEEBQKJU-VKMUSLNRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.376,"smiles":"C[C@H](C(=O)OCCCCCCCCO)[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","spectrum_id":"CCMSLIB00017432498","spectrum_index":19645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_D(+)-galactose","exact_mass":542.309,"inchikey":"PDQFXBTWLAVCPI-AYFZHHHRSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":543.316,"smiles":"C[C@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=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","spectrum_id":"CCMSLIB00017432501","spectrum_index":19646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_kojic acid","exact_mass":504.272,"inchikey":"DSMMXIHLVSVINZ-HTVMBRMTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.279,"smiles":"C[C@H](C(=O)OCc1cc(=O)c(O)co1)[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","spectrum_id":"CCMSLIB00017432503","spectrum_index":19647},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_bisphenol A","exact_mass":590.36,"inchikey":"PPONIILOXFJMRO-UMCCRZTHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":554.341,"smiles":"C[C@H](C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017432504","spectrum_index":19648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_bisphenol A","exact_mass":590.36,"inchikey":"PPONIILOXFJMRO-UMCCRZTHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.367,"smiles":"C[C@H](C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017432505","spectrum_index":19649},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_estrone","exact_mass":632.408,"inchikey":"YXZOZCNMJMKNRR-NMPDGECWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":596.389,"smiles":"C[C@H](C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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","spectrum_id":"CCMSLIB00017432507","spectrum_index":19650},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_p-cresol","exact_mass":470.303,"inchikey":"JWBNUFRPAKVQSB-LSUFHZOFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":434.285,"smiles":"Cc1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017432511","spectrum_index":19651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"C22 3a, 7a, 12a_p-cresol","exact_mass":470.303,"inchikey":"JWBNUFRPAKVQSB-LSUFHZOFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.31,"smiles":"Cc1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017432513","spectrum_index":19652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl 4-hydroxyphenylacetate","exact_mass":166.063,"inchikey":"XGDZEDRBLVIUMX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.07,"smiles":"O=C(OC)CC1=CC=C(O)C=C1","spectrum_id":"CCMSLIB00017432514","spectrum_index":19653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":172.074,"inchikey":"RQJZUUPDEMMVDL-MTCKZIEXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.081,"smiles":"O=CC/C=C(OC)\\C(OC)=C\\O","spectrum_id":"CCMSLIB00017432515","spectrum_index":19654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxy-4-methoxybenzaldehyde","exact_mass":152.048,"inchikey":"WZUODJNEIXSNEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"O=CC1=CC=C(OC)C=C1O","spectrum_id":"CCMSLIB00017432517","spectrum_index":19655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017432518","spectrum_index":19656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432520","spectrum_index":19657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.116,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.123,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017432522","spectrum_index":19658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chimyl alcohol","exact_mass":316.298,"inchikey":"OOWQBDFWEXAXPB-IBGZPJMESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.305,"smiles":"OC[C@@H](COCCCCCCCCCCCCCCCC)O","spectrum_id":"CCMSLIB00017432523","spectrum_index":19659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432524","spectrum_index":19660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432526","spectrum_index":19661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-methyl-3-buten-2-ol","exact_mass":474.333,"inchikey":"RGRTYNRROMQBLJ-GSHNJGPQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.34,"smiles":"C=CC(C)(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432527","spectrum_index":19662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_cinchonine","exact_mass":682.435,"inchikey":"NTOGRRKKVBJUCH-AFJVZAKTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":683.442,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[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(=O)[C@]12C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017432530","spectrum_index":19663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_farnesol","exact_mass":610.458,"inchikey":"CYLNDMDCZMSTBM-IVMGQNIQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.465,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432531","spectrum_index":19664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_3-methyl-2-butanol","exact_mass":476.35,"inchikey":"NHHGGMFSLITSLS-YSGNHDPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.357,"smiles":"CC(C)C(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432534","spectrum_index":19665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017432536","spectrum_index":19666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,2-butanediol","exact_mass":478.329,"inchikey":"JZKHEPSLZHTIHZ-BIAYHUNOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432539","spectrum_index":19667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_5-nonanol","exact_mass":532.411,"inchikey":"MPNFMTNAHJWEND-QWZXEYBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.418,"smiles":"CCCCC(CCCC)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432542","spectrum_index":19668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-heptanol","exact_mass":504.38,"inchikey":"XUHIURXLCKAUEG-XJESKGDPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.387,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432544","spectrum_index":19669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-deccen-1-ol","exact_mass":544.411,"inchikey":"OQKGFXYQLIKBOE-ASHZTPJXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.418,"smiles":"CCCCCCCC=CCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432548","spectrum_index":19670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-decanol","exact_mass":546.427,"inchikey":"OKCSFBSGXTYRRZ-JPESIHSISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":547.434,"smiles":"CCCCCCCCC(C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432550","spectrum_index":19671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_lauryl alcohol","exact_mass":574.459,"inchikey":"OEDSXGLHQCMZBU-GGLWUNIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":575.466,"smiles":"CCCCCCCCCCCCOC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432551","spectrum_index":19672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_(S)-(+)-2-hexanol","exact_mass":490.365,"inchikey":"LTYIDYDAOHLHPU-YXJKSMTNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.372,"smiles":"CCCC[C@H](C)OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432555","spectrum_index":19673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-ethylphenol","exact_mass":510.333,"inchikey":"JRMJOGLPYQVIBD-GOYWZWCBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.34,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432556","spectrum_index":19674},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_syringaldehyde","exact_mass":420.287,"inchikey":"LGWDBNNCYKGKFM-HZONSVGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.268,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432558","spectrum_index":19675},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_syringaldehyde","exact_mass":420.287,"inchikey":"LGWDBNNCYKGKFM-HZONSVGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.844,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432559","spectrum_index":19676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_syringaldehyde","exact_mass":420.287,"inchikey":"LGWDBNNCYKGKFM-HZONSVGTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.294,"smiles":"COC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432561","spectrum_index":19677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_methyl 4-hydroxyphenylacetate","exact_mass":554.324,"inchikey":"LTFWNYCYLIMZLF-CIUXSFRSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.331,"smiles":"COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1","spectrum_id":"CCMSLIB00017432563","spectrum_index":19678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_(R)-(-)-methyl mandelate","exact_mass":554.323,"inchikey":"WRPUEFKLANQRQY-CZXMMWNBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.33,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[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(=O)[C@]12C)c1ccccc1","spectrum_id":"CCMSLIB00017432566","spectrum_index":19679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_syringaldehyde","exact_mass":570.32,"inchikey":"CMMZAHHEKXASDV-XHBQJBRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.327,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432567","spectrum_index":19680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_chenodeoxycholic acid","exact_mass":780.553,"inchikey":"ZQKBGMPPEAVISR-HWFDIRRJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":781.56,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7CC(=O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00017432568","spectrum_index":19681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_(R)-(-)-methyl mandelate","exact_mass":540.308,"inchikey":"GKKUYSPFHPZFKX-VBQIQPTBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":541.315,"smiles":"C[C@H](CCC(=O)OC(=O)[C@H](O)c1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432570","spectrum_index":19682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-amino-2-methyl-1-propanol","exact_mass":477.344,"inchikey":"NBGLXPRCQPIGIZ-FVMWLULASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.351,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432572","spectrum_index":19683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,2,6-trihydroxyhexane","exact_mass":522.354,"inchikey":"RHEOOVVEXAWZNC-BPCOSPLKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.361,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432574","spectrum_index":19684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_2-butene-1,4-diol","exact_mass":476.314,"inchikey":"XHOHEGOHPQWAAZ-FLHSUBHDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.321,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432577","spectrum_index":19685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,2,6-trihydroxyhexane","exact_mass":522.355,"inchikey":"BMXFUYFFLWXSDM-BPCOSPLKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.362,"smiles":"C[C@H](CCC(=O)OCCCCC(O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432581","spectrum_index":19686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_1,3-propanediol","exact_mass":464.314,"inchikey":"FADRUDGCUMOSAD-IMLYGNJHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.321,"smiles":"C[C@H](CCC(=O)OCCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432585","spectrum_index":19687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_tetraethylene glycol","exact_mass":450.297,"inchikey":"WFSMMEZFGMSEMB-XROMFQGDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.304,"smiles":"C[C@H](CCC(=O)OCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432587","spectrum_index":19688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_tetraethylene glycol","exact_mass":582.376,"inchikey":"IEBDKKIXBKDUHV-MIODWPRXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":583.383,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432588","spectrum_index":19689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_chimyl alcohol","exact_mass":480.309,"inchikey":"SGOFAPHVSJLNHZ-WPMBGPEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.316,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432592","spectrum_index":19690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_D(-)-Fructose","exact_mass":568.323,"inchikey":"RGGWHHMRWRXUAT-JNLIOHTOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":569.33,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432594","spectrum_index":19691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_D-Mannitol","exact_mass":570.34,"inchikey":"AEPMDGQSTWJRFV-DUQYHWRSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.347,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432597","spectrum_index":19692},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_kojic acid","exact_mass":530.287,"inchikey":"SBWVUTHVFGCGJN-VSRKWYIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.268,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432599","spectrum_index":19693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_kojic acid","exact_mass":530.287,"inchikey":"SBWVUTHVFGCGJN-VSRKWYIYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.294,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432601","spectrum_index":19694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_benzyl alcohol","exact_mass":496.317,"inchikey":"AJKBMYHBOAUKCD-LYORYQPDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":497.324,"smiles":"C[C@H](CCC(=O)OCc1ccccc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432602","spectrum_index":19695},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_D(+)-galactose","exact_mass":568.324,"inchikey":"SSRCMFDQQDOMBM-OYOPSAKXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.305,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432603","spectrum_index":19696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_bisphenol A","exact_mass":616.376,"inchikey":"FBPQGTZUDDRULX-KGAJGWKVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":617.383,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432607","spectrum_index":19697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_estrone","exact_mass":658.423,"inchikey":"FKTNGFSUULNTIZ-PHNIYVFFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":659.43,"smiles":"C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432611","spectrum_index":19698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k_catechol","exact_mass":498.298,"inchikey":"RRTRYDYABURUEE-CXQCMWMQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":499.305,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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(=O)[C@]12C","spectrum_id":"CCMSLIB00017432613","spectrum_index":19699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"syringaldehyde","exact_mass":182.058,"inchikey":"KCDXJAYRVLXPFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"OC(C(OC)=CC(C=O)=C1)=C1OC","spectrum_id":"CCMSLIB00017432617","spectrum_index":19700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432619","spectrum_index":19701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-di-tert-butyl-4-methylphenol","exact_mass":220.182,"inchikey":"NLZUEZXRPGMBCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.189,"smiles":"OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C","spectrum_id":"CCMSLIB00017432622","spectrum_index":19702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"tetraethylene glycol","exact_mass":194.115,"inchikey":"UWHCKJMYHZGTIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.122,"smiles":"OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017432623","spectrum_index":19703},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k","exact_mass":406.272,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.253,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017432624","spectrum_index":19704},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k","exact_mass":406.272,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.829,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017432625","spectrum_index":19705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12k","exact_mass":406.271,"inchikey":"MIHNUBCEFJLAGN-RAEYQWLJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.278,"smiles":"O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O","spectrum_id":"CCMSLIB00017432627","spectrum_index":19706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"chenodeoxycholic acid","exact_mass":392.293,"inchikey":"RUDATBOHQWOJDD-BYRKYSOESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.3,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1","spectrum_id":"CCMSLIB00017432629","spectrum_index":19707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dehydroepiandrosterone","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.216,"smiles":"O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432630","spectrum_index":19708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.18,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432632","spectrum_index":19709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_3-methyl-2-buten-1-ol","exact_mass":476.35,"inchikey":"RRKQZNOIKZVBIH-KCXQMZAJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.357,"smiles":"CC(C)=CCOC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432634","spectrum_index":19710},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2-butanediol","exact_mass":480.343,"inchikey":"PKOOQHJFABGGIK-BWZLWLOOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.324,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432636","spectrum_index":19711},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2-butanediol","exact_mass":480.342,"inchikey":"PKOOQHJFABGGIK-BWZLWLOOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.899,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432637","spectrum_index":19712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2-butanediol","exact_mass":480.346,"inchikey":"PKOOQHJFABGGIK-BWZLWLOOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.353,"smiles":"CCC(CO)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432639","spectrum_index":19713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2-butanediol","exact_mass":480.345,"inchikey":"OOTGKPBMTAJQAI-NZOIOUOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.352,"smiles":"CCC(O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432642","spectrum_index":19714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-heptanol","exact_mass":506.396,"inchikey":"DHKLPUXMRSCSRV-SJKDWOOQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":507.403,"smiles":"CCCCCC(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432644","spectrum_index":19715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-dodecanol","exact_mass":576.478,"inchikey":"AJQDQPOIQYPSBI-OOJZVFCYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.485,"smiles":"CCCCCCCCCCC(C)OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432647","spectrum_index":19716},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_chimyl alcohol","exact_mass":706.581,"inchikey":"KMXXOLCPGGBSFK-OAQYJZQWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":670.562,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432649","spectrum_index":19717},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_chimyl alcohol","exact_mass":706.581,"inchikey":"KMXXOLCPGGBSFK-OAQYJZQWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":652.138,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432650","spectrum_index":19718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_chimyl alcohol","exact_mass":706.581,"inchikey":"KMXXOLCPGGBSFK-OAQYJZQWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":707.588,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432652","spectrum_index":19719},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-ethylphenol","exact_mass":512.349,"inchikey":"BXUFFBFBPXMIFQ-IVLPRKQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.33,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432655","spectrum_index":19720},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-ethylphenol","exact_mass":512.349,"inchikey":"BXUFFBFBPXMIFQ-IVLPRKQESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.906,"smiles":"CCc1ccccc1OC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432656","spectrum_index":19721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_(R)-(-)-methyl mandelate","exact_mass":422.3,"inchikey":"DLYVTEULDNMQAR-GVFWELEYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.307,"smiles":"COC(=O)CC[C@@H](C)[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","spectrum_id":"CCMSLIB00017432659","spectrum_index":19722},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_(R)-(-)-methyl mandelate","exact_mass":556.344,"inchikey":"QUHBUGREWSCNOM-JBCDWJPOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.901,"smiles":"COC(=O)[C@H](OC(=O)CC[C@@H](C)[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)c1ccccc1","spectrum_id":"CCMSLIB00017432661","spectrum_index":19723},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_methyl 4-hydroxyphenylacetate","exact_mass":542.326,"inchikey":"OKFSPIJXFGLNBH-ZBODZJNESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.307,"smiles":"C[C@H](CCC(=O)OC(=O)Cc1ccc(O)cc1)[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","spectrum_id":"CCMSLIB00017432664","spectrum_index":19724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.375,"inchikey":"OFTQWVVDHQBAPP-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.381,"smiles":"C[C@H](CCC(=O)OC(CO)CCCCO)[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","spectrum_id":"CCMSLIB00017432667","spectrum_index":19725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-amino-2-methyl-1-propanol","exact_mass":479.36,"inchikey":"TXFHOGSJIZXREA-WBAZALSUSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.367,"smiles":"C[C@H](CCC(=O)OCC(C)(C)N)[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","spectrum_id":"CCMSLIB00017432670","spectrum_index":19726},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.373,"inchikey":"ILQJYQSFJVZONN-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.354,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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","spectrum_id":"CCMSLIB00017432671","spectrum_index":19727},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.373,"inchikey":"ILQJYQSFJVZONN-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.93,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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","spectrum_id":"CCMSLIB00017432672","spectrum_index":19728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,2,6-trihydroxyhexane","exact_mass":524.373,"inchikey":"ILQJYQSFJVZONN-GRMLZVOASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.38,"smiles":"C[C@H](CCC(=O)OCC(O)CCCCO)[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","spectrum_id":"CCMSLIB00017432674","spectrum_index":19729},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-butene-1,4-diol","exact_mass":478.327,"inchikey":"SMUDFKUCOJKQAL-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.308,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017432677","spectrum_index":19730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_2-butene-1,4-diol","exact_mass":478.329,"inchikey":"SMUDFKUCOJKQAL-QWKJKIROSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":479.336,"smiles":"C[C@H](CCC(=O)OCC=CCO)[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","spectrum_id":"CCMSLIB00017432679","spectrum_index":19731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,8-Octanediol","exact_mass":536.402,"inchikey":"FDARXGDXDBYREX-NURGHTNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":537.409,"smiles":"C[C@H](CCC(=O)OCCCCCCCCO)[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","spectrum_id":"CCMSLIB00017432681","spectrum_index":19732},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,3-propanediol","exact_mass":466.327,"inchikey":"PNRQHDNKKUNJAY-JPMHHYLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.308,"smiles":"C[C@H](CCC(=O)OCCCO)[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","spectrum_id":"CCMSLIB00017432682","spectrum_index":19733},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,3-propanediol","exact_mass":466.326,"inchikey":"PNRQHDNKKUNJAY-JPMHHYLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.883,"smiles":"C[C@H](CCC(=O)OCCCO)[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","spectrum_id":"CCMSLIB00017432683","spectrum_index":19734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_1,3-propanediol","exact_mass":466.328,"inchikey":"PNRQHDNKKUNJAY-JPMHHYLYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.335,"smiles":"C[C@H](CCC(=O)OCCCO)[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","spectrum_id":"CCMSLIB00017432685","spectrum_index":19735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_tetraethylene glycol","exact_mass":452.309,"inchikey":"FLUDIVNHJCQDDD-FREJXKSPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.316,"smiles":"C[C@H](CCC(=O)OCCO)[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","spectrum_id":"CCMSLIB00017432688","spectrum_index":19736},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_tetraethylene glycol","exact_mass":584.394,"inchikey":"ZZXXFFPNAKGVPL-NURGHTNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":548.376,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017432690","spectrum_index":19737},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_tetraethylene glycol","exact_mass":584.395,"inchikey":"ZZXXFFPNAKGVPL-NURGHTNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":529.952,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017432691","spectrum_index":19738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_tetraethylene glycol","exact_mass":584.397,"inchikey":"ZZXXFFPNAKGVPL-NURGHTNDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.404,"smiles":"C[C@H](CCC(=O)OCCOCCOCCOCCO)[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","spectrum_id":"CCMSLIB00017432692","spectrum_index":19739},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.343,"inchikey":"INOCLZXAGNEECH-NYGXXNQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.324,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[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","spectrum_id":"CCMSLIB00017432694","spectrum_index":19740},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.343,"inchikey":"INOCLZXAGNEECH-NYGXXNQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.9,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[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","spectrum_id":"CCMSLIB00017432695","spectrum_index":19741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.344,"inchikey":"INOCLZXAGNEECH-NYGXXNQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.351,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[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","spectrum_id":"CCMSLIB00017432697","spectrum_index":19742},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D-Mannitol","exact_mass":572.359,"inchikey":"XQVYCMYBNRTKCR-JJPMMENKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":536.34,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017432700","spectrum_index":19743},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D-Mannitol","exact_mass":572.359,"inchikey":"XQVYCMYBNRTKCR-JJPMMENKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":517.916,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017432701","spectrum_index":19744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D-Mannitol","exact_mass":572.359,"inchikey":"XQVYCMYBNRTKCR-JJPMMENKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":573.366,"smiles":"C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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","spectrum_id":"CCMSLIB00017432703","spectrum_index":19745},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_kojic acid","exact_mass":532.304,"inchikey":"CIIJOQCXXFPMHA-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.285,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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","spectrum_id":"CCMSLIB00017432705","spectrum_index":19746},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_kojic acid","exact_mass":532.303,"inchikey":"CIIJOQCXXFPMHA-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.86,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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","spectrum_id":"CCMSLIB00017432706","spectrum_index":19747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_kojic acid","exact_mass":532.306,"inchikey":"CIIJOQCXXFPMHA-KFEBLILHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":533.313,"smiles":"C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[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","spectrum_id":"CCMSLIB00017432708","spectrum_index":19748},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.343,"inchikey":"ADILGSWRWFWWQC-NYGXXNQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":534.324,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[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","spectrum_id":"CCMSLIB00017432709","spectrum_index":19749},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.343,"inchikey":"ADILGSWRWFWWQC-NYGXXNQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.9,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[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","spectrum_id":"CCMSLIB00017432710","spectrum_index":19750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_D(-)-Fructose","exact_mass":570.343,"inchikey":"ADILGSWRWFWWQC-NYGXXNQOSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.35,"smiles":"C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[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","spectrum_id":"CCMSLIB00017432712","spectrum_index":19751},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_bisphenol A","exact_mass":618.397,"inchikey":"CBKMMRPESCCXFV-YMGZSGLZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":582.378,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017432715","spectrum_index":19752},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_bisphenol A","exact_mass":618.397,"inchikey":"CBKMMRPESCCXFV-YMGZSGLZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.954,"smiles":"C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[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","spectrum_id":"CCMSLIB00017432716","spectrum_index":19753},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_3-hydroxybenzaldehyde","exact_mass":512.311,"inchikey":"IJTZDTZQTRRMSL-VHBSPYKFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.293,"smiles":"C[C@H](CCC(=O)Oc1cccc(C=O)c1)[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","spectrum_id":"CCMSLIB00017432723","spectrum_index":19754},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_3-hydroxybenzaldehyde","exact_mass":512.311,"inchikey":"IJTZDTZQTRRMSL-VHBSPYKFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":457.868,"smiles":"C[C@H](CCC(=O)Oc1cccc(C=O)c1)[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","spectrum_id":"CCMSLIB00017432724","spectrum_index":19755},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_catechol","exact_mass":500.312,"inchikey":"OICGMMPTRGKRHE-WSTRSDTGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.293,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017432727","spectrum_index":19756},{"adduct":"[M+H-3H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a_catechol","exact_mass":500.312,"inchikey":"OICGMMPTRGKRHE-WSTRSDTGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.869,"smiles":"C[C@H](CCC(=O)Oc1ccccc1O)[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","spectrum_id":"CCMSLIB00017432728","spectrum_index":19757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.16,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.167,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017432733","spectrum_index":19758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,6-di-tert-butyl-4-methylphenol","exact_mass":220.183,"inchikey":"NLZUEZXRPGMBCV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.19,"smiles":"OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C","spectrum_id":"CCMSLIB00017432734","spectrum_index":19759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"bisphenol A","exact_mass":228.116,"inchikey":"IISBACLAFKSPIT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":229.123,"smiles":"OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)O","spectrum_id":"CCMSLIB00017432735","spectrum_index":19760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3a, 7b, 12a","exact_mass":408.283,"inchikey":"BHQCQFFYRZLCQQ-UTLSPDKDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.29,"smiles":"O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@@]([H])2C1","spectrum_id":"CCMSLIB00017432737","spectrum_index":19761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017432739","spectrum_index":19762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"malonic-acid_hexylamine","exact_mass":187.121,"inchikey":"UEFGCPIHTYTTAU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":188.128,"smiles":"CCCCCCNC(=O)CC(=O)O","spectrum_id":"CCMSLIB00017432741","spectrum_index":19763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":189.076,"inchikey":"YMSMEZAYZIYFGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.083,"smiles":"FC(C1=CC=C(C=C1)CNC)(F)F","spectrum_id":"CCMSLIB00017432742","spectrum_index":19764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.104,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.111,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00017432743","spectrum_index":19765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-bromoaniline","exact_mass":170.968,"inchikey":"WDFQBORIUYODSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":171.975,"smiles":"NC1=CC=C(Br)C=C1","spectrum_id":"CCMSLIB00017432744","spectrum_index":19766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.139,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017432745","spectrum_index":19767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017432746","spectrum_index":19768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta-alanine_isoamylamine","exact_mass":158.141,"inchikey":"UQDCHCVJKZQGHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.148,"smiles":"CC(C)CCNC(=O)CCN","spectrum_id":"CCMSLIB00017432747","spectrum_index":19769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta-alanine_hexylamine","exact_mass":172.157,"inchikey":"UACGJEHZBNBSFM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.164,"smiles":"CCCCCCNC(=O)CCN","spectrum_id":"CCMSLIB00017432748","spectrum_index":19770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta-alanine_4-methoxybenzylamine","exact_mass":208.122,"inchikey":"SWNZTRLIBXKDAZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.129,"smiles":"COc1ccc(CNC(=O)CCN)cc1","spectrum_id":"CCMSLIB00017432749","spectrum_index":19771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.103,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.11,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00017432750","spectrum_index":19772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.139,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017432751","spectrum_index":19773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta-alanine_3,5-bistrifluoromethyl benzylamine","exact_mass":314.09,"inchikey":"AHRGFYRPEHUTDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.097,"smiles":"NCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00017432752","spectrum_index":19774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"beta-alanine_4-aminopyridine","exact_mass":165.088,"inchikey":"CITPGORMHNCNJL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":166.095,"smiles":"NCCC(=O)Nc1ccncc1","spectrum_id":"CCMSLIB00017432754","spectrum_index":19775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017432755","spectrum_index":19776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-aminocaproic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":302.164,"inchikey":"UEEFEHRFUMKSOL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.172,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CCCCCN","spectrum_id":"CCMSLIB00017432756","spectrum_index":19777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.103,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.11,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00017432757","spectrum_index":19778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl aniline","exact_mass":121.088,"inchikey":"HRXZRAXKKNUKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.095,"smiles":"NC1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017432758","spectrum_index":19779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.139,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017432759","spectrum_index":19780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017432760","spectrum_index":19781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-aminocaproic-acid_serotonin","exact_mass":289.183,"inchikey":"KPFYBHTYMMAPCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.19,"smiles":"NCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00017432761","spectrum_index":19782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-aminocaproic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":356.136,"inchikey":"AVWQQTANERRZKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.143,"smiles":"NCCCCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00017432762","spectrum_index":19783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-aminocaproic-acid_benzyl amine","exact_mass":220.158,"inchikey":"DOZFDYKQFCTNKO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.165,"smiles":"NCCCCCC(=O)NCc1ccccc1","spectrum_id":"CCMSLIB00017432763","spectrum_index":19784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-aminocaproic-acid_9-aminoacridine","exact_mass":307.172,"inchikey":"NSZIHUSZZQGHAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.179,"smiles":"NCCCCCC(=O)Nc1c2ccccc2nc2ccccc12","spectrum_id":"CCMSLIB00017432764","spectrum_index":19785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-aminocaproic-acid_4-amino phenol","exact_mass":222.138,"inchikey":"NKIZGZSXXZJOID-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.145,"smiles":"NCCCCCC(=O)Nc1ccc(O)cc1","spectrum_id":"CCMSLIB00017432765","spectrum_index":19786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4,4'-triethylenedipiperidine","exact_mass":198.118,"inchikey":"OGNCVVRIKNGJHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.126,"smiles":"C1(CCCC2=CC=NC=C2)=CC=NC=C1","spectrum_id":"CCMSLIB00017432766","spectrum_index":19787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_L-alpha-methylbenzylamine","exact_mass":221.087,"inchikey":"NXMKKCOYVIWKRT-BJMVGYQFSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.094,"smiles":"C=C/C(=C\\C)C(C)NC(=O)c1cccs1","spectrum_id":"CCMSLIB00017432767","spectrum_index":19788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_isoamylamine","exact_mass":197.087,"inchikey":"VNFMHXIHXJIFRW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":198.094,"smiles":"CC(C)CCNC(=O)c1cccs1","spectrum_id":"CCMSLIB00017432768","spectrum_index":19789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_isobutylamine","exact_mass":183.072,"inchikey":"PQGUJYPJCCMYFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":184.079,"smiles":"CC(C)CNC(=O)c1cccs1","spectrum_id":"CCMSLIB00017432769","spectrum_index":19790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_4-isopropylaniline","exact_mass":245.088,"inchikey":"NXJQEPMJEQMLPX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.095,"smiles":"CC(C)c1ccc(NC(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00017432770","spectrum_index":19791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_hexylamine","exact_mass":211.103,"inchikey":"RMKFWCHKGTXZBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.11,"smiles":"CCCCCCNC(=O)c1cccs1","spectrum_id":"CCMSLIB00017432771","spectrum_index":19792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_dimethylamine","exact_mass":155.041,"inchikey":"CDXVCHCOBYAVHR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":156.048,"smiles":"CN(C)C(=O)c1cccs1","spectrum_id":"CCMSLIB00017432772","spectrum_index":19793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_N,N-dimethyl-4,4-azo dianiline","exact_mass":350.12,"inchikey":"NPTXKCBLLVXSDG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.127,"smiles":"CN(C)c1ccc(N=Nc2ccc(NC(=O)c3cccs3)cc2)cc1","spectrum_id":"CCMSLIB00017432773","spectrum_index":19794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":299.059,"inchikey":"ATJNLIIHJUMXAR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.066,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccs1","spectrum_id":"CCMSLIB00017432774","spectrum_index":19795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_3,4-dimethoxybenzyl amine","exact_mass":277.076,"inchikey":"DYSKHJNXZQJTGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.083,"smiles":"COc1ccc(CNC(=O)c2cccs2)cc1OC","spectrum_id":"CCMSLIB00017432775","spectrum_index":19796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_p-anisidine","exact_mass":233.051,"inchikey":"DTHZTXGJRSLGFS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.058,"smiles":"COc1ccc(NC(=O)c2cccs2)cc1","spectrum_id":"CCMSLIB00017432776","spectrum_index":19797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_3-(methylthio)propylamine","exact_mass":215.044,"inchikey":"MWGLXRJLGQECHB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":216.051,"smiles":"CSCCCNC(=O)c1cccs1","spectrum_id":"CCMSLIB00017432777","spectrum_index":19798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_3,4-dimethylaniline","exact_mass":231.072,"inchikey":"HFEXOUHOPKJUMZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":232.079,"smiles":"Cc1ccc(NC(=O)c2cccs2)cc1C","spectrum_id":"CCMSLIB00017432778","spectrum_index":19799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl aniline","exact_mass":121.089,"inchikey":"HRXZRAXKKNUKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.096,"smiles":"NC1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017432779","spectrum_index":19800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,3-diaminopyridine","exact_mass":109.064,"inchikey":"ZZYXNRREDYWPLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":110.071,"smiles":"NC1=CC=CN=C1N","spectrum_id":"CCMSLIB00017432780","spectrum_index":19801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.121,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.128,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017432781","spectrum_index":19802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_2,3-diaminopyridine","exact_mass":219.046,"inchikey":"JZJWZXMWVNHKAK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.053,"smiles":"Nc1cccnc1NC(=O)c1cccs1","spectrum_id":"CCMSLIB00017432782","spectrum_index":19803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid","exact_mass":127.993,"inchikey":"QERYCTSHXKAMIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":129.0,"smiles":"O=C(C1=CC=CS1)O","spectrum_id":"CCMSLIB00017432783","spectrum_index":19804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_amantadine","exact_mass":261.119,"inchikey":"PTQHCZWMEPENLU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.126,"smiles":"O=C(NC12CC3CC(CC(C3)C1)C2)c1cccs1","spectrum_id":"CCMSLIB00017432784","spectrum_index":19805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_dopamine","exact_mass":263.061,"inchikey":"YKDZBRZOVIKXKD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.068,"smiles":"O=C(NCCc1ccc(O)c(O)c1)c1cccs1","spectrum_id":"CCMSLIB00017432785","spectrum_index":19806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_phenethylamine","exact_mass":231.072,"inchikey":"SVHHJXHDSWNWNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":232.079,"smiles":"O=C(NCCc1ccccc1)c1cccs1","spectrum_id":"CCMSLIB00017432786","spectrum_index":19807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":353.031,"inchikey":"ADKVLHFCSDOKHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.038,"smiles":"O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1","spectrum_id":"CCMSLIB00017432787","spectrum_index":19808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_4-trifluoromethylbenzylamine","exact_mass":285.043,"inchikey":"IDAXSKJCUONZSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.05,"smiles":"O=C(NCc1ccc(C(F)(F)F)cc1)c1cccs1","spectrum_id":"CCMSLIB00017432788","spectrum_index":19809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_4-fluorobenzylamine","exact_mass":235.046,"inchikey":"MXQYPMNMVLKJSO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.053,"smiles":"O=C(NCc1ccc(F)cc1)c1cccs1","spectrum_id":"CCMSLIB00017432789","spectrum_index":19810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_benzyl amine","exact_mass":217.056,"inchikey":"WCGCLWNPEQTVSG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":218.063,"smiles":"O=C(NCc1ccccc1)c1cccs1","spectrum_id":"CCMSLIB00017432790","spectrum_index":19811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_3,4-dichloroaniline","exact_mass":270.962,"inchikey":"XECXDGLMNUFFSU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.969,"smiles":"O=C(Nc1ccc(Cl)c(Cl)c1)c1cccs1","spectrum_id":"CCMSLIB00017432791","spectrum_index":19812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_4-amino phenol","exact_mass":219.035,"inchikey":"XBRSNMYZHZKDSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.042,"smiles":"O=C(Nc1ccc(O)cc1)c1cccs1","spectrum_id":"CCMSLIB00017432792","spectrum_index":19813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_3-chloroaniline","exact_mass":237.001,"inchikey":"FHTIWIPMVNMNHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":238.008,"smiles":"O=C(Nc1cccc(Cl)c1)c1cccs1","spectrum_id":"CCMSLIB00017432793","spectrum_index":19814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_aniline","exact_mass":203.04,"inchikey":"WHWPJUQTGCHISO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.047,"smiles":"O=C(Nc1ccccc1)c1cccs1","spectrum_id":"CCMSLIB00017432794","spectrum_index":19815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_2-fluoroaniline","exact_mass":221.031,"inchikey":"OXENPSPONGPQRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.038,"smiles":"O=C(Nc1ccccc1F)c1cccs1","spectrum_id":"CCMSLIB00017432795","spectrum_index":19816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_2-amino-3-hydroxypyridine","exact_mass":220.03,"inchikey":"KTJFTHWLBRWHDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.037,"smiles":"O=C(Nc1ncccc1O)c1cccs1","spectrum_id":"CCMSLIB00017432796","spectrum_index":19817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_morpholine","exact_mass":197.051,"inchikey":"KEURMBHCSFCXSF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":198.058,"smiles":"O=C(c1cccs1)N1CCOCC1","spectrum_id":"CCMSLIB00017432797","spectrum_index":19818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_indoline","exact_mass":229.056,"inchikey":"NDTAKECNNPRRSM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":230.063,"smiles":"O=C(c1cccs1)N1CCc2ccccc21","spectrum_id":"CCMSLIB00017432798","spectrum_index":19819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_isoamylamine","exact_mass":206.142,"inchikey":"GVLBLVWVHCBNSB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":207.149,"smiles":"CC(C)CCNC(=O)c1cccc(N)c1","spectrum_id":"CCMSLIB00017432799","spectrum_index":19820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_4-isopropylaniline","exact_mass":254.145,"inchikey":"CDTVQBJYRNDEEK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.152,"smiles":"CC(C)c1ccc(NC(=O)c2cccc(N)c2)cc1","spectrum_id":"CCMSLIB00017432800","spectrum_index":19821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-amino-3-methylpyridine","exact_mass":108.067,"inchikey":"VGJLGPCXUGIXRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":109.074,"smiles":"CC1=C(N)C=CN=C1","spectrum_id":"CCMSLIB00017432801","spectrum_index":19822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_hexylamine","exact_mass":220.158,"inchikey":"XFUXJXDAQPGUTB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.165,"smiles":"CCCCCCNC(=O)c1cccc(N)c1","spectrum_id":"CCMSLIB00017432802","spectrum_index":19823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_4-ethyl aniline","exact_mass":240.128,"inchikey":"ZUWORONHNWRHKL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.135,"smiles":"CCc1ccc(NC(=O)c2cccc(N)c2)cc1","spectrum_id":"CCMSLIB00017432803","spectrum_index":19824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_dimethylamine","exact_mass":164.094,"inchikey":"LZPLRAXAVPPVSX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":165.101,"smiles":"CN(C)C(=O)c1cccc(N)c1","spectrum_id":"CCMSLIB00017432804","spectrum_index":19825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_N,N-dimethyl-4,4-azo dianiline","exact_mass":359.167,"inchikey":"FQNGNDRFXRCIRM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.174,"smiles":"CN(C)c1ccc(N=Nc2ccc(NC(=O)c3cccc(N)c3)cc2)cc1","spectrum_id":"CCMSLIB00017432805","spectrum_index":19826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":308.118,"inchikey":"PRPPZQXVVCNYHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.125,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc(N)c1","spectrum_id":"CCMSLIB00017432806","spectrum_index":19827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_2,4-dimethoxybenzyl amine","exact_mass":286.136,"inchikey":"DUVWXKMTPIDYJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.143,"smiles":"COc1ccc(CNC(=O)c2cccc(N)c2)c(OC)c1","spectrum_id":"CCMSLIB00017432807","spectrum_index":19828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_p-anisidine","exact_mass":242.108,"inchikey":"LWJRUDWWISWNHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.115,"smiles":"COc1ccc(NC(=O)c2cccc(N)c2)cc1","spectrum_id":"CCMSLIB00017432809","spectrum_index":19829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":189.078,"inchikey":"YMSMEZAYZIYFGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.085,"smiles":"FC(C1=CC=C(C=C1)CNC)(F)F","spectrum_id":"CCMSLIB00017432811","spectrum_index":19830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl aniline","exact_mass":121.087,"inchikey":"HRXZRAXKKNUKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.094,"smiles":"NC1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017432812","spectrum_index":19831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.139,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017432813","spectrum_index":19832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-trifluoromethylbenzylamine","exact_mass":175.062,"inchikey":"PRDBLLIPPDOICK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":176.069,"smiles":"NCC1=CC=C(C(F)(F)F)C=C1","spectrum_id":"CCMSLIB00017432814","spectrum_index":19833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017432815","spectrum_index":19834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_indoline","exact_mass":238.113,"inchikey":"IMSWSKYWTRVQCW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":239.12,"smiles":"Nc1cccc(C(=O)N2CCc3ccccc32)c1","spectrum_id":"CCMSLIB00017432816","spectrum_index":19835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_amantadine","exact_mass":270.173,"inchikey":"YHCFEXGSXLTSHW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.18,"smiles":"Nc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1","spectrum_id":"CCMSLIB00017432817","spectrum_index":19836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_phenethylamine","exact_mass":240.129,"inchikey":"RUCCIRQTLQFVOM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.136,"smiles":"Nc1cccc(C(=O)NCCc2ccccc2)c1","spectrum_id":"CCMSLIB00017432818","spectrum_index":19837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":362.089,"inchikey":"IOZPLAIDXHBYLY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.096,"smiles":"Nc1cccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1","spectrum_id":"CCMSLIB00017432820","spectrum_index":19838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_benzyl amine","exact_mass":226.112,"inchikey":"JJLMPFXNGNFLNI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":227.119,"smiles":"Nc1cccc(C(=O)NCc2ccccc2)c1","spectrum_id":"CCMSLIB00017432821","spectrum_index":19839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_4-fluoroaniline","exact_mass":230.087,"inchikey":"UQDXYYVYLAFUPG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.094,"smiles":"Nc1cccc(C(=O)Nc2ccc(F)cc2)c1","spectrum_id":"CCMSLIB00017432822","spectrum_index":19840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_4-amino phenol","exact_mass":228.091,"inchikey":"JWKHGQGMYPBLGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":229.098,"smiles":"Nc1cccc(C(=O)Nc2ccc(O)cc2)c1","spectrum_id":"CCMSLIB00017432823","spectrum_index":19841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid_aniline","exact_mass":212.096,"inchikey":"KPSPULPPMWHXGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":213.103,"smiles":"Nc1cccc(C(=O)Nc2ccccc2)c1","spectrum_id":"CCMSLIB00017432824","spectrum_index":19842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzamide","exact_mass":121.051,"inchikey":"KXDAEFPNCMNJSK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.058,"smiles":"O=C(N)C1=CC=CC=C1","spectrum_id":"CCMSLIB00017432825","spectrum_index":19843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-aminobenzoic-acid","exact_mass":137.046,"inchikey":"XFDUHJPVQKIXHO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":138.053,"smiles":"O=C(O)C1=CC=CC(N)=C1","spectrum_id":"CCMSLIB00017432826","spectrum_index":19844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-pyrrolidone","exact_mass":85.0524,"inchikey":"HNJBEVLQSNELDL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":86.0594,"smiles":"O=C1NCCC1","spectrum_id":"CCMSLIB00017432827","spectrum_index":19845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hypoxanthine","exact_mass":136.038,"inchikey":"FDGQSTZJBFJUBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":137.045,"smiles":"OC1=C2NC=NC2=NC=N1","spectrum_id":"CCMSLIB00017432828","spectrum_index":19846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_acrylamide","exact_mass":176.058,"inchikey":"UZNGKBJSMBTXEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":177.065,"smiles":"C=CC(=O)NC(=O)c1ccccn1","spectrum_id":"CCMSLIB00017432829","spectrum_index":19847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_isoamylamine","exact_mass":192.126,"inchikey":"YIXRBSSOHLFHCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":193.133,"smiles":"CC(C)CCNC(=O)c1ccccn1","spectrum_id":"CCMSLIB00017432830","spectrum_index":19848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_isobutylamine","exact_mass":178.111,"inchikey":"JAEMTZRJTPNCGX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":179.118,"smiles":"CC(C)CNC(=O)c1ccccn1","spectrum_id":"CCMSLIB00017432832","spectrum_index":19849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_4-isopropylaniline","exact_mass":240.128,"inchikey":"AYBURDWGDGRGPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.135,"smiles":"CC(C)c1ccc(NC(=O)c2ccccn2)cc1","spectrum_id":"CCMSLIB00017432834","spectrum_index":19850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-amino-3-methylpyridine","exact_mass":108.068,"inchikey":"VGJLGPCXUGIXRQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":109.075,"smiles":"CC1=C(N)C=CN=C1","spectrum_id":"CCMSLIB00017432836","spectrum_index":19851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_hexylamine","exact_mass":206.143,"inchikey":"ZCWJDKLOOUVUBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":207.15,"smiles":"CCCCCCNC(=O)c1ccccn1","spectrum_id":"CCMSLIB00017432837","spectrum_index":19852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_N,N-dimethyl-4,4-azo dianiline","exact_mass":345.164,"inchikey":"QYWVOKXSSGXJGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.171,"smiles":"CN(C)c1ccc(N=Nc2ccc(NC(=O)c3ccccn3)cc2)cc1","spectrum_id":"CCMSLIB00017432840","spectrum_index":19853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":294.102,"inchikey":"LWOCCRZOUQFRQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.109,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccn1","spectrum_id":"CCMSLIB00017432841","spectrum_index":19854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_p-anisidine","exact_mass":228.092,"inchikey":"BRCJAMLWPTZSER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":229.099,"smiles":"COc1ccc(NC(=O)c2ccccn2)cc1","spectrum_id":"CCMSLIB00017432843","spectrum_index":19855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_3-(methylthio)propylamine","exact_mass":210.083,"inchikey":"VAXPYEWVVFVRFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":211.09,"smiles":"CSCCCNC(=O)c1ccccn1","spectrum_id":"CCMSLIB00017432844","spectrum_index":19856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_2,4,6-trimethylaniline","exact_mass":240.128,"inchikey":"XZTNJKBHVFKFGH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.135,"smiles":"Cc1cc(C)c(NC(=O)c2ccccn2)c(C)c1","spectrum_id":"CCMSLIB00017432845","spectrum_index":19857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017432846","spectrum_index":19858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl aniline","exact_mass":121.088,"inchikey":"HRXZRAXKKNUKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.095,"smiles":"NC1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017432847","spectrum_index":19859},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.139,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017432848","spectrum_index":19860},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aniline","exact_mass":93.0585,"inchikey":"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":94.0655,"smiles":"NC1=CC=CC=C1","spectrum_id":"CCMSLIB00017432849","spectrum_index":19861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-aminopyridine","exact_mass":94.0538,"inchikey":"NUKYPUAOHBNCPY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":95.0608,"smiles":"NC1=CC=NC=C1","spectrum_id":"CCMSLIB00017432850","spectrum_index":19862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017432851","spectrum_index":19863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_amantadine","exact_mass":256.16,"inchikey":"KDPXTORXIBWFOA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.167,"smiles":"O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccn1","spectrum_id":"CCMSLIB00017432852","spectrum_index":19864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_serotonin","exact_mass":281.119,"inchikey":"MUEBHOKDIZEKLB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.126,"smiles":"O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccn1","spectrum_id":"CCMSLIB00017432853","spectrum_index":19865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_dopamine","exact_mass":258.103,"inchikey":"SFBXFKCFJZZXKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.11,"smiles":"O=C(NCCc1ccc(O)c(O)c1)c1ccccn1","spectrum_id":"CCMSLIB00017432854","spectrum_index":19866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_phenethylamine","exact_mass":226.112,"inchikey":"RJIWORZDUGBXNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":227.119,"smiles":"O=C(NCCc1ccccc1)c1ccccn1","spectrum_id":"CCMSLIB00017432855","spectrum_index":19867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":348.075,"inchikey":"FJXOUDNWTSAAJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.082,"smiles":"O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1","spectrum_id":"CCMSLIB00017432856","spectrum_index":19868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_4-trifluoromethylbenzylamine","exact_mass":280.086,"inchikey":"SQCLTBRUMORWNN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.093,"smiles":"O=C(NCc1ccc(C(F)(F)F)cc1)c1ccccn1","spectrum_id":"CCMSLIB00017432857","spectrum_index":19869},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_benzyl amine","exact_mass":212.096,"inchikey":"NNIFYECULHSHBH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":213.103,"smiles":"O=C(NCc1ccccc1)c1ccccn1","spectrum_id":"CCMSLIB00017432858","spectrum_index":19870},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_4-bromoaniline","exact_mass":275.993,"inchikey":"RAJKUZRIZUSGKU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.0,"smiles":"O=C(Nc1ccc(Br)cc1)c1ccccn1","spectrum_id":"CCMSLIB00017432860","spectrum_index":19871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_4-fluoroaniline","exact_mass":216.071,"inchikey":"RRPQKFGFYHPTCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.078,"smiles":"O=C(Nc1ccc(F)cc1)c1ccccn1","spectrum_id":"CCMSLIB00017432862","spectrum_index":19872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_4-amino phenol","exact_mass":214.075,"inchikey":"SQBVVNWWMDUVAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":215.082,"smiles":"O=C(Nc1ccc(O)cc1)c1ccccn1","spectrum_id":"CCMSLIB00017432863","spectrum_index":19873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_3-chloroaniline","exact_mass":232.042,"inchikey":"SUYUTNCKIOLMAJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.049,"smiles":"O=C(Nc1cccc(Cl)c1)c1ccccn1","spectrum_id":"CCMSLIB00017432866","spectrum_index":19874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_aniline","exact_mass":198.08,"inchikey":"GVBHRBMWXDCRHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.087,"smiles":"O=C(Nc1ccccc1)c1ccccn1","spectrum_id":"CCMSLIB00017432868","spectrum_index":19875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_2-fluoroaniline","exact_mass":216.071,"inchikey":"JUQOFSCVWHUZLH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.078,"smiles":"O=C(Nc1ccccc1F)c1ccccn1","spectrum_id":"CCMSLIB00017432869","spectrum_index":19876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_2-aminophenol","exact_mass":214.075,"inchikey":"VQNPYGMCQVAXJZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":215.082,"smiles":"O=C(Nc1ccccc1O)c1ccccn1","spectrum_id":"CCMSLIB00017432870","spectrum_index":19877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_4-aminopyridine","exact_mass":199.075,"inchikey":"BHHBFEDLZMCGON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":200.082,"smiles":"O=C(Nc1ccncc1)c1ccccn1","spectrum_id":"CCMSLIB00017432871","spectrum_index":19878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_2-amino-3-hydroxypyridine","exact_mass":215.071,"inchikey":"MNLGMEZWHMCMJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":216.078,"smiles":"O=C(Nc1ncccc1O)c1ccccn1","spectrum_id":"CCMSLIB00017432872","spectrum_index":19879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid","exact_mass":123.032,"inchikey":"SIOXPEMLGUPBBT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":124.039,"smiles":"O=C(O)C1=NC=CC=C1","spectrum_id":"CCMSLIB00017432874","spectrum_index":19880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-picolinic-acid_indoline","exact_mass":224.096,"inchikey":"NBDXKODRCDMRSW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":225.103,"smiles":"O=C(c1ccccn1)N1CCc2ccccc21","spectrum_id":"CCMSLIB00017432875","spectrum_index":19881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_isoamylamine","exact_mass":221.142,"inchikey":"MCCVNZMIZNAQGL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.149,"smiles":"CC(C)CCNC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00017432876","spectrum_index":19882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_isobutylamine","exact_mass":207.127,"inchikey":"ZCVGYMRAGDCMMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":208.134,"smiles":"CC(C)CNC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00017432877","spectrum_index":19883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_4-isopropylaniline","exact_mass":269.144,"inchikey":"XUAQWNDANBXRFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.151,"smiles":"CC(C)c1ccc(NC(=O)Cc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00017432878","spectrum_index":19884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_hexylamine","exact_mass":235.158,"inchikey":"IGFYGQXRIDEHAN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.165,"smiles":"CCCCCCNC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00017432879","spectrum_index":19885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_4-ethyl aniline","exact_mass":255.129,"inchikey":"WHWVXXWIQYGZEX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.136,"smiles":"CCc1ccc(NC(=O)Cc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00017432880","spectrum_index":19886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_dimethylamine","exact_mass":179.094,"inchikey":"BLUITXBEAKYQKE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.101,"smiles":"CN(C)C(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00017432881","spectrum_index":19887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":323.117,"inchikey":"WBTAROJSWSHGNR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.124,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00017432882","spectrum_index":19888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_3-methoxytyramine","exact_mass":301.134,"inchikey":"LDJDWRQNOUSRQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.141,"smiles":"COc1cc(CCNC(=O)Cc2ccc(O)cc2)ccc1O","spectrum_id":"CCMSLIB00017432884","spectrum_index":19889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_2,4-dimethoxybenzyl amine","exact_mass":301.136,"inchikey":"JNKCZBFVPQGINX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.143,"smiles":"COc1ccc(CNC(=O)Cc2ccc(O)cc2)c(OC)c1","spectrum_id":"CCMSLIB00017432885","spectrum_index":19890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_p-anisidine","exact_mass":257.108,"inchikey":"GLNQWXREISKVTG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.115,"smiles":"COc1ccc(NC(=O)Cc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00017432887","spectrum_index":19891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.104,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.111,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00017432888","spectrum_index":19892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017432889","spectrum_index":19893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl aniline","exact_mass":121.088,"inchikey":"HRXZRAXKKNUKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.095,"smiles":"NC1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017432890","spectrum_index":19894},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.139,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017432891","spectrum_index":19895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"aniline","exact_mass":93.0577,"inchikey":"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":94.0648,"smiles":"NC1=CC=CC=C1","spectrum_id":"CCMSLIB00017432892","spectrum_index":19896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017432893","spectrum_index":19897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_diethanolamine","exact_mass":239.118,"inchikey":"RZZUZYMEIYJQNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.125,"smiles":"O=C(Cc1ccc(O)cc1)N(CCO)CCO","spectrum_id":"CCMSLIB00017432894","spectrum_index":19898},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_morpholine","exact_mass":221.105,"inchikey":"VICPHTMDRDNTOD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.112,"smiles":"O=C(Cc1ccc(O)cc1)N1CCOCC1","spectrum_id":"CCMSLIB00017432895","spectrum_index":19899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_indoline","exact_mass":253.113,"inchikey":"OYMSQZVZBCOFJK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.12,"smiles":"O=C(Cc1ccc(O)cc1)N1CCc2ccccc21","spectrum_id":"CCMSLIB00017432896","spectrum_index":19900},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_amantadine","exact_mass":285.176,"inchikey":"JPVUTQGRMDWDIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.183,"smiles":"O=C(Cc1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00017432897","spectrum_index":19901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_serotonin","exact_mass":310.136,"inchikey":"WKMNLFUZJJMTCT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.143,"smiles":"O=C(Cc1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00017432898","spectrum_index":19902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_dopamine","exact_mass":287.119,"inchikey":"IPFKZXLUOQVDFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.126,"smiles":"O=C(Cc1ccc(O)cc1)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00017432900","spectrum_index":19903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_phenethylamine","exact_mass":255.128,"inchikey":"BFXBKUXOHGIALT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.135,"smiles":"O=C(Cc1ccc(O)cc1)NCCc1ccccc1","spectrum_id":"CCMSLIB00017432901","spectrum_index":19904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":377.089,"inchikey":"LWQRYCYOQRPKFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.096,"smiles":"O=C(Cc1ccc(O)cc1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00017432902","spectrum_index":19905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_4-trifluoromethylbenzylamine","exact_mass":309.102,"inchikey":"CPLPFXMFHZWDSY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.109,"smiles":"O=C(Cc1ccc(O)cc1)NCc1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00017432903","spectrum_index":19906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_benzyl amine","exact_mass":241.112,"inchikey":"SRLAGMQXPJLLIP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.119,"smiles":"O=C(Cc1ccc(O)cc1)NCc1ccccc1","spectrum_id":"CCMSLIB00017432904","spectrum_index":19907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_4-fluoroaniline","exact_mass":245.087,"inchikey":"NPQFAGAPBOEXHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.094,"smiles":"O=C(Cc1ccc(O)cc1)Nc1ccc(F)cc1","spectrum_id":"CCMSLIB00017432905","spectrum_index":19908},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_3-chloroaniline","exact_mass":261.06,"inchikey":"PEABDVUUVFHVKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":225.041,"smiles":"O=C(Cc1ccc(O)cc1)Nc1cccc(Cl)c1","spectrum_id":"CCMSLIB00017432906","spectrum_index":19909},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_3-chloroaniline","exact_mass":261.059,"inchikey":"PEABDVUUVFHVKX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.066,"smiles":"O=C(Cc1ccc(O)cc1)Nc1cccc(Cl)c1","spectrum_id":"CCMSLIB00017432907","spectrum_index":19910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_aniline","exact_mass":227.096,"inchikey":"BUNREJDOLFXPMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.103,"smiles":"O=C(Cc1ccc(O)cc1)Nc1ccccc1","spectrum_id":"CCMSLIB00017432908","spectrum_index":19911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"acrylamide","exact_mass":71.0372,"inchikey":"HRPVXLWXLXDGHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":72.0442,"smiles":"C=CC(N)=O","spectrum_id":"CCMSLIB00017432909","spectrum_index":19912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_hexylamine","exact_mass":265.168,"inchikey":"WBTZKHUPMLWGPK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.175,"smiles":"CCCCCCNC(=O)c1ccc(OC)c(OC)c1","spectrum_id":"CCMSLIB00017432910","spectrum_index":19913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-ethyl aniline","exact_mass":285.136,"inchikey":"ZGIYSMHIBSYNFK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.143,"smiles":"CCc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00017432911","spectrum_index":19914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"methyl vanillate","exact_mass":182.058,"inchikey":"BVWTXUYLKBHMOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.065,"smiles":"COC1=CC(C(OC)=O)=CC=C1O","spectrum_id":"CCMSLIB00017432913","spectrum_index":19915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_3,5-dimethoxyaniline","exact_mass":317.123,"inchikey":"ZULSMSILMGNCDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.13,"smiles":"COc1cc(NC(=O)c2ccc(OC)c(OC)c2)cc(OC)c1","spectrum_id":"CCMSLIB00017432914","spectrum_index":19916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_dimethylamine","exact_mass":209.105,"inchikey":"WSSLDBVWUSSAGE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":210.112,"smiles":"COc1ccc(C(=O)N(C)C)cc1OC","spectrum_id":"CCMSLIB00017432916","spectrum_index":19917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":353.124,"inchikey":"OVWIOQJOGTWQEL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.131,"smiles":"COc1ccc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1OC","spectrum_id":"CCMSLIB00017432917","spectrum_index":19918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_indoline","exact_mass":283.121,"inchikey":"DSDVQMLKVJYHMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.128,"smiles":"COc1ccc(C(=O)N2CCc3ccccc32)cc1OC","spectrum_id":"CCMSLIB00017432918","spectrum_index":19919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_amantadine","exact_mass":315.183,"inchikey":"IQINEFSQCFXZEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.19,"smiles":"COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC","spectrum_id":"CCMSLIB00017432919","spectrum_index":19920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_isoamylamine","exact_mass":251.152,"inchikey":"CNUHWGYPQRLXGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.159,"smiles":"COc1ccc(C(=O)NCCC(C)C)cc1OC","spectrum_id":"CCMSLIB00017432920","spectrum_index":19921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_3-(methylthio)propylamine","exact_mass":269.108,"inchikey":"KJOXXQRFVQXIEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.115,"smiles":"COc1ccc(C(=O)NCCCSC)cc1OC","spectrum_id":"CCMSLIB00017432921","spectrum_index":19922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_dopamine","exact_mass":317.126,"inchikey":"OHSUCHMTLXWEOC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.133,"smiles":"COc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1OC","spectrum_id":"CCMSLIB00017432922","spectrum_index":19923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":407.095,"inchikey":"KLJDODZCFKGBIJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.102,"smiles":"COc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC","spectrum_id":"CCMSLIB00017432925","spectrum_index":19924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-trifluoromethylbenzylamine","exact_mass":339.108,"inchikey":"YEKXOXLPPCKAGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.115,"smiles":"COc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1OC","spectrum_id":"CCMSLIB00017432926","spectrum_index":19925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-fluorobenzylamine","exact_mass":289.111,"inchikey":"KAJFQIDQLSIPJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.118,"smiles":"COc1ccc(C(=O)NCc2ccc(F)cc2)cc1OC","spectrum_id":"CCMSLIB00017432927","spectrum_index":19926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_benzyl amine","exact_mass":271.121,"inchikey":"MKWVXVLEKSXJMR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.128,"smiles":"COc1ccc(C(=O)NCc2ccccc2)cc1OC","spectrum_id":"CCMSLIB00017432928","spectrum_index":19927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_9-aminoacridine","exact_mass":358.131,"inchikey":"WLKQDWGADHCDGI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.138,"smiles":"COc1ccc(C(=O)Nc2c3ccccc3nc3ccccc23)cc1OC","spectrum_id":"CCMSLIB00017432929","spectrum_index":19928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-amino-2,6-dichlorophenol","exact_mass":341.022,"inchikey":"NXCMMGNAQGQKQD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.029,"smiles":"COc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1OC","spectrum_id":"CCMSLIB00017432930","spectrum_index":19929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-bromoaniline","exact_mass":335.016,"inchikey":"WQXSBRRDZQUPFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.023,"smiles":"COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OC","spectrum_id":"CCMSLIB00017432931","spectrum_index":19930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-isopropylaniline","exact_mass":299.152,"inchikey":"LSEHGXGCHQJHBU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.159,"smiles":"COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1OC","spectrum_id":"CCMSLIB00017432932","spectrum_index":19931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_3,4-dimethylaniline","exact_mass":285.136,"inchikey":"BLFSJZBOAQWCBE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.143,"smiles":"COc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1OC","spectrum_id":"CCMSLIB00017432933","spectrum_index":19932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_3,4-dichloroaniline","exact_mass":325.027,"inchikey":"RYYCIXHHFXGDPQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.034,"smiles":"COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC","spectrum_id":"CCMSLIB00017432934","spectrum_index":19933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-fluoroaniline","exact_mass":275.096,"inchikey":"NBXHYXATYGANFG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.103,"smiles":"COc1ccc(C(=O)Nc2ccc(F)cc2)cc1OC","spectrum_id":"CCMSLIB00017432935","spectrum_index":19934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_N,N-dimethyl-4,4-azo dianiline","exact_mass":404.184,"inchikey":"OFMNLOIGXVVMIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.191,"smiles":"COc1ccc(C(=O)Nc2ccc(N=Nc3ccc(N(C)C)cc3)cc2)cc1OC","spectrum_id":"CCMSLIB00017432936","spectrum_index":19935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_3-chloroaniline","exact_mass":291.066,"inchikey":"OOGINWKKOKKSFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.073,"smiles":"COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC","spectrum_id":"CCMSLIB00017432937","spectrum_index":19936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_aniline","exact_mass":257.105,"inchikey":"GKGPOEMZGIABNE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.112,"smiles":"COc1ccc(C(=O)Nc2ccccc2)cc1OC","spectrum_id":"CCMSLIB00017432938","spectrum_index":19937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_2-aminophenol","exact_mass":273.1,"inchikey":"XVZQCPGTLUANAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.107,"smiles":"COc1ccc(C(=O)Nc2ccccc2O)cc1OC","spectrum_id":"CCMSLIB00017432939","spectrum_index":19938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-aminopyridine","exact_mass":258.1,"inchikey":"LUIFDCUGXBPAIW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.107,"smiles":"COc1ccc(C(=O)Nc2ccncc2)cc1OC","spectrum_id":"CCMSLIB00017432940","spectrum_index":19939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-amino-3-methylpyridine","exact_mass":272.115,"inchikey":"SKAZSJGACLHXJC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.122,"smiles":"COc1ccc(C(=O)Nc2ccncc2C)cc1OC","spectrum_id":"CCMSLIB00017432941","spectrum_index":19940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_4-methoxybenzylamine","exact_mass":301.131,"inchikey":"VBGRNWZUXVXFFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.138,"smiles":"COc1ccc(CNC(=O)c2ccc(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00017432942","spectrum_index":19941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethoxybenzoic-acid_p-anisidine","exact_mass":287.115,"inchikey":"ZLSPBDKTIQZTKV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.122,"smiles":"COc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00017432943","spectrum_index":19942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.105,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.112,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00017432944","spectrum_index":19943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethyl aniline","exact_mass":121.089,"inchikey":"HRXZRAXKKNUKRF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.096,"smiles":"NC1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017432945","spectrum_index":19944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dopamine","exact_mass":153.079,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.086,"smiles":"NCCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00017432946","spectrum_index":19945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017432947","spectrum_index":19946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_isoamylamine","exact_mass":313.186,"inchikey":"YVTTZQWFWLOADF-OBJOEFQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.193,"smiles":"CC(C)CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21","spectrum_id":"CCMSLIB00017432948","spectrum_index":19947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_isobutylamine","exact_mass":299.17,"inchikey":"ZIXOBRGRPKZULJ-GVXVVHGQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.177,"smiles":"CC(C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21","spectrum_id":"CCMSLIB00017432949","spectrum_index":19948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-isopropylaniline","exact_mass":361.187,"inchikey":"AKHLRFZJMQLYFL-BQFCYCMXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.194,"smiles":"CC(C)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1","spectrum_id":"CCMSLIB00017432950","spectrum_index":19949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_hexylamine","exact_mass":327.202,"inchikey":"BUXWVRXRUMUWEB-YDHLFZDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.209,"smiles":"CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21","spectrum_id":"CCMSLIB00017432951","spectrum_index":19950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-ethyl aniline","exact_mass":347.171,"inchikey":"PPIYNVPYSPEPLE-ZOBUZTSGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.178,"smiles":"CCc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1","spectrum_id":"CCMSLIB00017432952","spectrum_index":19951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_dimethylamine","exact_mass":271.137,"inchikey":"HHJRYLYGCRBGEI-QXEWZRGKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.144,"smiles":"CN(C)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21","spectrum_id":"CCMSLIB00017432954","spectrum_index":19952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_N,N-dimethyl-4,4-azo dianiline","exact_mass":466.215,"inchikey":"ZLWOWXGNBJLHKY-FUDKSRODSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.222,"smiles":"CN(C)c1ccc(N=Nc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)cc1","spectrum_id":"CCMSLIB00017432955","spectrum_index":19953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":415.157,"inchikey":"KEOGNLBDDPFOGF-ZOBUZTSGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.164,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21","spectrum_id":"CCMSLIB00017432956","spectrum_index":19954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_3-methoxytyramine","exact_mass":393.176,"inchikey":"KLFVVCZBSGIELT-OWQGQXMQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.183,"smiles":"COc1cc(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc1O","spectrum_id":"CCMSLIB00017432957","spectrum_index":19955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_3,5-dimethoxyaniline","exact_mass":379.161,"inchikey":"UMXZAKHNRZZOBK-ZOBUZTSGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.168,"smiles":"COc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc(OC)c1","spectrum_id":"CCMSLIB00017432958","spectrum_index":19956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-methoxybenzylamine","exact_mass":363.166,"inchikey":"LKNFPSWZGAZZRI-ZOBUZTSGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.173,"smiles":"COc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1","spectrum_id":"CCMSLIB00017432961","spectrum_index":19957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_p-anisidine","exact_mass":349.151,"inchikey":"JINTXOLFIBHALS-DZKIICNBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.158,"smiles":"COc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1","spectrum_id":"CCMSLIB00017432962","spectrum_index":19958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_3-(methylthio)propylamine","exact_mass":331.143,"inchikey":"GRPYSFNKOQIOFA-GVXVVHGQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.15,"smiles":"CSCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21","spectrum_id":"CCMSLIB00017432964","spectrum_index":19959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_3,4-dimethylaniline","exact_mass":347.171,"inchikey":"UGOSESMTCXIYTH-ZOBUZTSGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.178,"smiles":"Cc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1C","spectrum_id":"CCMSLIB00017432965","spectrum_index":19960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-amino-3-methylpyridine","exact_mass":334.151,"inchikey":"LRUHANGZCTVBHO-YDHLFZDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.158,"smiles":"Cc1cnccc1NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21","spectrum_id":"CCMSLIB00017432967","spectrum_index":19961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.106,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.113,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00017432968","spectrum_index":19962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.083,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.09,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017432969","spectrum_index":19963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-isopropylaniline","exact_mass":135.106,"inchikey":"LRTFPLFDLJYEKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.113,"smiles":"NC1=CC=C(C(C)C)C=C1","spectrum_id":"CCMSLIB00017432970","spectrum_index":19964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3,4-dimethylaniline","exact_mass":121.091,"inchikey":"DOLQYFPDPKPQSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.098,"smiles":"NC1=CC=C(C)C(C)=C1","spectrum_id":"CCMSLIB00017432971","spectrum_index":19965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.122,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.129,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017432972","spectrum_index":19966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_amantadine","exact_mass":377.218,"inchikey":"YDFMZJWYNSRFGX-DNAPKZKISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.225,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00017432973","spectrum_index":19967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_3,5-bistrifluoromethyl benzylamine","exact_mass":469.126,"inchikey":"SZJUBPHHNIDWBP-DZKIICNBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.133,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00017432974","spectrum_index":19968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-trifluoromethylbenzylamine","exact_mass":401.142,"inchikey":"NAFWXVMFKAIKJD-DZKIICNBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.149,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccc(C(F)(F)F)cc1","spectrum_id":"CCMSLIB00017432976","spectrum_index":19969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-fluorobenzylamine","exact_mass":351.146,"inchikey":"FQQSQUCENLLZFA-DZKIICNBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.153,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccc(F)cc1","spectrum_id":"CCMSLIB00017432977","spectrum_index":19970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_benzyl amine","exact_mass":333.155,"inchikey":"LDXZRRQKXWEUAR-DZKIICNBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.162,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccccc1","spectrum_id":"CCMSLIB00017432978","spectrum_index":19971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-amino-2,6-dichlorophenol","exact_mass":403.056,"inchikey":"DHALCRIUNITCKA-OBJOEFQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.063,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1cc(Cl)c(O)c(Cl)c1","spectrum_id":"CCMSLIB00017432980","spectrum_index":19972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-bromoaniline","exact_mass":397.05,"inchikey":"QGVRMJBYJZWTBC-YDHLFZDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.057,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(Br)cc1","spectrum_id":"CCMSLIB00017432981","spectrum_index":19973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_3,4-dichloroaniline","exact_mass":387.061,"inchikey":"VBUZRTWHQCFVIP-YDHLFZDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.068,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(Cl)c(Cl)c1","spectrum_id":"CCMSLIB00017432983","spectrum_index":19974},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-fluoroaniline","exact_mass":337.13,"inchikey":"QCVCBRTZZJMMFY-YDHLFZDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.137,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(F)cc1","spectrum_id":"CCMSLIB00017432985","spectrum_index":19975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-amino phenol","exact_mass":335.135,"inchikey":"YDEOZJVNXVKRLR-YDHLFZDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.142,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(O)cc1","spectrum_id":"CCMSLIB00017432988","spectrum_index":19976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_3-chloroaniline","exact_mass":353.101,"inchikey":"GLNNPKFVGXORSC-YDHLFZDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.108,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1cccc(Cl)c1","spectrum_id":"CCMSLIB00017432989","spectrum_index":19977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_aniline","exact_mass":319.14,"inchikey":"AUPDCNYCOSUHCW-YDHLFZDLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.147,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccccc1","spectrum_id":"CCMSLIB00017432990","spectrum_index":19978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_4-aminopyridine","exact_mass":320.135,"inchikey":"YCFRTUATQMPLHW-OBJOEFQTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.142,"smiles":"O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccncc1","spectrum_id":"CCMSLIB00017432991","spectrum_index":19979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine_indoline","exact_mass":345.155,"inchikey":"AGYZPXLGJSTAAA-QRTARXTBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.162,"smiles":"O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N2CCc3ccccc32)N1","spectrum_id":"CCMSLIB00017432992","spectrum_index":19980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-biotine","exact_mass":244.088,"inchikey":"YBJHBAHKTGYVGT-ZKWXMUAHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.095,"smiles":"OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O","spectrum_id":"CCMSLIB00017432995","spectrum_index":19981},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid_acrylamide","exact_mass":182.105,"inchikey":"FDVOCIHPGKTFQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.112,"smiles":"C=CC(=O)NC(=O)C1CCCCN1","spectrum_id":"CCMSLIB00017432996","spectrum_index":19982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid_hexylamine","exact_mass":212.188,"inchikey":"PDQTUXHLMVFVSR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":213.195,"smiles":"CCCCCCNC(=O)C1CCCCN1","spectrum_id":"CCMSLIB00017432997","spectrum_index":19983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid_dimethylamine","exact_mass":156.126,"inchikey":"NUYUOVYMORENER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":157.133,"smiles":"CN(C)C(=O)C1CCCCN1","spectrum_id":"CCMSLIB00017432998","spectrum_index":19984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid_3,4-dimethylaniline","exact_mass":232.157,"inchikey":"QUNZLRPDRSHYRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.164,"smiles":"Cc1ccc(NC(=O)C2CCCCN2)cc1C","spectrum_id":"CCMSLIB00017433001","spectrum_index":19985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid_4-amino-3-methylpyridine","exact_mass":219.137,"inchikey":"XPPOCNDKGYUQOU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.144,"smiles":"Cc1cnccc1NC(=O)C1CCCCN1","spectrum_id":"CCMSLIB00017433002","spectrum_index":19986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.107,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.114,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00017433003","spectrum_index":19987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.084,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.091,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017433004","spectrum_index":19988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.137,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.144,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017433005","spectrum_index":19989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid_dopamine","exact_mass":264.148,"inchikey":"CINLFPMDSHROQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.155,"smiles":"O=C(NCCc1ccc(O)c(O)c1)C1CCCCN1","spectrum_id":"CCMSLIB00017433006","spectrum_index":19990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":354.117,"inchikey":"SIQTXUONQYKCLT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.124,"smiles":"O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCN1","spectrum_id":"CCMSLIB00017433007","spectrum_index":19991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid_4-trifluoromethylbenzylamine","exact_mass":286.13,"inchikey":"IRRRVCJLJJOWLZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.137,"smiles":"O=C(NCc1ccc(C(F)(F)F)cc1)C1CCCCN1","spectrum_id":"CCMSLIB00017433008","spectrum_index":19992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid_homoserine","exact_mass":230.126,"inchikey":"KRZAZFQREPSTFA-MQWKRIRWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.133,"smiles":"O=C(N[C@@H](CCO)C(=O)O)C1CCCCN1","spectrum_id":"CCMSLIB00017433010","spectrum_index":19993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-Pipecolinic-acid","exact_mass":129.082,"inchikey":"HXEACLLIILLPRG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.089,"smiles":"O=C(O)C1CCCCN1","spectrum_id":"CCMSLIB00017433011","spectrum_index":19994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4,4'-triethylenedipiperidine","exact_mass":198.117,"inchikey":"OGNCVVRIKNGJHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.124,"smiles":"C1(CCCC2=CC=NC=C2)=CC=NC=C1","spectrum_id":"CCMSLIB00017433012","spectrum_index":19995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-metylindole","exact_mass":131.075,"inchikey":"ZFRKQXVRDFCRJG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.082,"smiles":"CC1=CNC2=C1C=CC=C2","spectrum_id":"CCMSLIB00017433014","spectrum_index":19996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_hexylamine","exact_mass":233.178,"inchikey":"WDRVMBQLNOUKQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.185,"smiles":"CCCCCCNC(=O)c1ccc(CC)cc1","spectrum_id":"CCMSLIB00017433015","spectrum_index":19997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_dimethylamine","exact_mass":177.114,"inchikey":"CXAPQNRCIDEHAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":178.121,"smiles":"CCc1ccc(C(=O)N(C)C)cc1","spectrum_id":"CCMSLIB00017433016","spectrum_index":19998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":321.139,"inchikey":"LFLPXDZDLPOMIB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.146,"smiles":"CCc1ccc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00017433017","spectrum_index":19999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_2-pyrrolidone","exact_mass":217.109,"inchikey":"PYQZGTIUMGNUOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":218.116,"smiles":"CCc1ccc(C(=O)N2CCCC2=O)cc1","spectrum_id":"CCMSLIB00017433018","spectrum_index":20000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_indoline","exact_mass":251.131,"inchikey":"IETYETRMEVKTSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.138,"smiles":"CCc1ccc(C(=O)N2CCc3ccccc32)cc1","spectrum_id":"CCMSLIB00017433019","spectrum_index":20001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_amantadine","exact_mass":283.197,"inchikey":"MASWUZXHPZQGDC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.204,"smiles":"CCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1","spectrum_id":"CCMSLIB00017433020","spectrum_index":20002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_isobutylamine","exact_mass":205.145,"inchikey":"VDVVFHCSHUDDPA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":206.152,"smiles":"CCc1ccc(C(=O)NCC(C)C)cc1","spectrum_id":"CCMSLIB00017433021","spectrum_index":20003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_isoamylamine","exact_mass":219.161,"inchikey":"QAZGDYKGXKTLJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.168,"smiles":"CCc1ccc(C(=O)NCCC(C)C)cc1","spectrum_id":"CCMSLIB00017433022","spectrum_index":20004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_3-(methylthio)propylamine","exact_mass":237.119,"inchikey":"OLAMLPGXVFOJMW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":238.126,"smiles":"CCc1ccc(C(=O)NCCCSC)cc1","spectrum_id":"CCMSLIB00017433023","spectrum_index":20005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":375.111,"inchikey":"YDZIVOXGBDEZNS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.118,"smiles":"CCc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1","spectrum_id":"CCMSLIB00017433025","spectrum_index":20006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-trifluoromethylbenzylamine","exact_mass":307.123,"inchikey":"BCEXYIRITDUTMP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.13,"smiles":"CCc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1","spectrum_id":"CCMSLIB00017433026","spectrum_index":20007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-fluorobenzylamine","exact_mass":257.123,"inchikey":"WCRVGJMDTZONFN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.13,"smiles":"CCc1ccc(C(=O)NCc2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00017433027","spectrum_index":20008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_3,4-dimethoxybenzyl amine","exact_mass":299.156,"inchikey":"VLYSGGYDCDOODM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.163,"smiles":"CCc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1","spectrum_id":"CCMSLIB00017433028","spectrum_index":20009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-methoxybenzylamine","exact_mass":269.143,"inchikey":"BIFOGGKZZYWFLN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.15,"smiles":"CCc1ccc(C(=O)NCc2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00017433029","spectrum_index":20010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_benzyl amine","exact_mass":239.131,"inchikey":"VTAXGGINXFUGDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.138,"smiles":"CCc1ccc(C(=O)NCc2ccccc2)cc1","spectrum_id":"CCMSLIB00017433030","spectrum_index":20011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_homoserine","exact_mass":251.116,"inchikey":"BVPYZYLFWGOMAF-NSHDSACASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.123,"smiles":"CCc1ccc(C(=O)N[C@@H](CCO)C(=O)O)cc1","spectrum_id":"CCMSLIB00017433031","spectrum_index":20012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_2,4,6-trimethylaniline","exact_mass":267.164,"inchikey":"UCCUAUKMNDPYPW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.171,"smiles":"CCc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1","spectrum_id":"CCMSLIB00017433032","spectrum_index":20013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-amino-2,6-dichlorophenol","exact_mass":309.037,"inchikey":"HDBBILYTFVVENU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.044,"smiles":"CCc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1","spectrum_id":"CCMSLIB00017433033","spectrum_index":20014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_3,5-dimethoxyaniline","exact_mass":285.14,"inchikey":"YMUMSHSRYDLMLP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.147,"smiles":"CCc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1","spectrum_id":"CCMSLIB00017433034","spectrum_index":20015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-isopropylaniline","exact_mass":267.164,"inchikey":"KEINXTXRHIEYCQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.171,"smiles":"CCc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1","spectrum_id":"CCMSLIB00017433035","spectrum_index":20016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-fluoroaniline","exact_mass":243.107,"inchikey":"KAXCAIMITMCVPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":244.114,"smiles":"CCc1ccc(C(=O)Nc2ccc(F)cc2)cc1","spectrum_id":"CCMSLIB00017433036","spectrum_index":20017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-amino phenol","exact_mass":241.11,"inchikey":"PIPCSHVNXMJVDX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.117,"smiles":"CCc1ccc(C(=O)Nc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00017433037","spectrum_index":20018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_p-anisidine","exact_mass":255.127,"inchikey":"JGVYSRRKCKDZLQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.134,"smiles":"CCc1ccc(C(=O)Nc2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00017433038","spectrum_index":20019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_aniline","exact_mass":225.115,"inchikey":"GJHXSOFRIDXGIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.122,"smiles":"CCc1ccc(C(=O)Nc2ccccc2)cc1","spectrum_id":"CCMSLIB00017433039","spectrum_index":20020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-aminopyridine","exact_mass":226.11,"inchikey":"NKUWOPWNSIKZQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":227.117,"smiles":"CCc1ccc(C(=O)Nc2ccncc2)cc1","spectrum_id":"CCMSLIB00017433041","spectrum_index":20021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-amino-3-methylpyridine","exact_mass":240.126,"inchikey":"LCWGEVMMTWHMCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.133,"smiles":"CCc1ccc(C(=O)Nc2ccncc2C)cc1","spectrum_id":"CCMSLIB00017433042","spectrum_index":20022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_2,3-diaminopyridine","exact_mass":241.122,"inchikey":"FWOJVFNAAIISQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.129,"smiles":"CCc1ccc(C(=O)Nc2ncccc2N)cc1","spectrum_id":"CCMSLIB00017433043","spectrum_index":20023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_2-amino-3-hydroxypyridine","exact_mass":242.105,"inchikey":"GZTPCGAEMGHFRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.112,"smiles":"CCc1ccc(C(=O)Nc2ncccc2O)cc1","spectrum_id":"CCMSLIB00017433045","spectrum_index":20024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-ethyl aniline","exact_mass":253.148,"inchikey":"SPNPCTAYWNVYCS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.155,"smiles":"CCc1ccc(NC(=O)c2ccc(CC)cc2)cc1","spectrum_id":"CCMSLIB00017433046","spectrum_index":20025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.107,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.114,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00017433047","spectrum_index":20026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.083,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.09,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017433048","spectrum_index":20027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-isopropylaniline","exact_mass":135.107,"inchikey":"LRTFPLFDLJYEKT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.114,"smiles":"NC1=CC=C(C(C)C)C=C1","spectrum_id":"CCMSLIB00017433049","spectrum_index":20028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.137,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.145,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017433050","spectrum_index":20029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.122,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.129,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017433051","spectrum_index":20030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid","exact_mass":150.069,"inchikey":"ZQVKTHRQIXSMGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":151.076,"smiles":"O=C(O)C1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017433053","spectrum_index":20031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-amino-6-bromopyridine","exact_mass":171.963,"inchikey":"BKLJUYPLUWUEOQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.97,"smiles":"BrC1=CC=CC(N)=N1","spectrum_id":"CCMSLIB00017433054","spectrum_index":20032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_isoamylamine","exact_mass":257.238,"inchikey":"SHLPHEMRYFZAGA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.245,"smiles":"CC(C)CCNC(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433056","spectrum_index":20033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_isobutylamine","exact_mass":243.221,"inchikey":"JTSNBZSXAWOSSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":244.228,"smiles":"CC(C)CNC(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433059","spectrum_index":20034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_4-isopropylaniline","exact_mass":305.239,"inchikey":"OBIPJAUSTVSHGG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.246,"smiles":"CC(C)c1ccc(NC(=O)CCCCCCCCCO)cc1","spectrum_id":"CCMSLIB00017433061","spectrum_index":20035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_hexylamine","exact_mass":271.254,"inchikey":"VOSUCAQXNGTYJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.261,"smiles":"CCCCCCNC(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433062","spectrum_index":20036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_4-ethyl aniline","exact_mass":291.224,"inchikey":"ODDINZPMLJBPRX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.231,"smiles":"CCc1ccc(NC(=O)CCCCCCCCCO)cc1","spectrum_id":"CCMSLIB00017433064","spectrum_index":20037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_dimethylamine","exact_mass":215.189,"inchikey":"RVAVRRMBNLDYQT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":216.196,"smiles":"CN(C)C(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433067","spectrum_index":20038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":359.212,"inchikey":"VZKCJPQDZHBIDY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.219,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433068","spectrum_index":20039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_3-methoxytyramine","exact_mass":337.23,"inchikey":"LLXYODGHNWKABF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.237,"smiles":"COc1cc(CCNC(=O)CCCCCCCCCO)ccc1O","spectrum_id":"CCMSLIB00017433069","spectrum_index":20040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_4-methoxybenzylamine","exact_mass":307.219,"inchikey":"IMWKYDJIQDVFJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.226,"smiles":"COc1ccc(CNC(=O)CCCCCCCCCO)cc1","spectrum_id":"CCMSLIB00017433071","spectrum_index":20041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_p-anisidine","exact_mass":293.203,"inchikey":"OXBWWDWQQCSFAY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.21,"smiles":"COc1ccc(NC(=O)CCCCCCCCCO)cc1","spectrum_id":"CCMSLIB00017433073","spectrum_index":20042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_3-(methylthio)propylamine","exact_mass":275.196,"inchikey":"QWGLVGLIICSQBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.203,"smiles":"CSCCCNC(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433074","spectrum_index":20043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_4-amino-3-methylpyridine","exact_mass":278.203,"inchikey":"LSQXFZQWZGSNSL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.21,"smiles":"Cc1cnccc1NC(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433076","spectrum_index":20044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017433077","spectrum_index":20045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-bromoaniline","exact_mass":170.968,"inchikey":"WDFQBORIUYODSI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":171.975,"smiles":"NC1=CC=C(Br)C=C1","spectrum_id":"CCMSLIB00017433078","spectrum_index":20046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.139,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017433079","spectrum_index":20047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dopamine","exact_mass":153.078,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.085,"smiles":"NCCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00017433080","spectrum_index":20048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017433081","spectrum_index":20049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_diethanolamine","exact_mass":275.213,"inchikey":"JKRKKDKSFJHFFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.22,"smiles":"O=C(CCCCCCCCCO)N(CCO)CCO","spectrum_id":"CCMSLIB00017433083","spectrum_index":20050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_morpholine","exact_mass":257.201,"inchikey":"XDRDQRQQUFJHPR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.208,"smiles":"O=C(CCCCCCCCCO)N1CCOCC1","spectrum_id":"CCMSLIB00017433084","spectrum_index":20051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_indoline","exact_mass":289.208,"inchikey":"HGEYMGSGIXCXCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.215,"smiles":"O=C(CCCCCCCCCO)N1CCc2ccccc21","spectrum_id":"CCMSLIB00017433085","spectrum_index":20052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_amantadine","exact_mass":321.271,"inchikey":"LEYBIFCXVNBNMD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.278,"smiles":"O=C(CCCCCCCCCO)NC12CC3CC(CC(C3)C1)C2","spectrum_id":"CCMSLIB00017433086","spectrum_index":20053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_serotonin","exact_mass":346.23,"inchikey":"RNZCWGFBWDHKPP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.237,"smiles":"O=C(CCCCCCCCCO)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00017433087","spectrum_index":20054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_dopamine","exact_mass":323.214,"inchikey":"AHXZZBBBNBVYFI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.221,"smiles":"O=C(CCCCCCCCCO)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00017433088","spectrum_index":20055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":413.183,"inchikey":"MIBRMJMOHHCCAC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.19,"smiles":"O=C(CCCCCCCCCO)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1","spectrum_id":"CCMSLIB00017433090","spectrum_index":20056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_4-fluorobenzylamine","exact_mass":295.198,"inchikey":"TZQDWAOIGHXZGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.205,"smiles":"O=C(CCCCCCCCCO)NCc1ccc(F)cc1","spectrum_id":"CCMSLIB00017433091","spectrum_index":20057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_benzyl amine","exact_mass":277.207,"inchikey":"DOYUBKOQONCHLL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.214,"smiles":"O=C(CCCCCCCCCO)NCc1ccccc1","spectrum_id":"CCMSLIB00017433092","spectrum_index":20058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_4-fluoroaniline","exact_mass":281.183,"inchikey":"GMDGDHSAMUIHCI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.19,"smiles":"O=C(CCCCCCCCCO)Nc1ccc(F)cc1","spectrum_id":"CCMSLIB00017433093","spectrum_index":20059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_4-amino phenol","exact_mass":279.186,"inchikey":"VNQPJHDHZSRWAO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.193,"smiles":"O=C(CCCCCCCCCO)Nc1ccc(O)cc1","spectrum_id":"CCMSLIB00017433095","spectrum_index":20060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_aniline","exact_mass":263.191,"inchikey":"REDJZNGLIPOIIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.198,"smiles":"O=C(CCCCCCCCCO)Nc1ccccc1","spectrum_id":"CCMSLIB00017433096","spectrum_index":20061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_2-amino-3-hydroxypyridine","exact_mass":280.182,"inchikey":"XASJNKOFWSDHMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.189,"smiles":"O=C(CCCCCCCCCO)Nc1ncccc1O","spectrum_id":"CCMSLIB00017433097","spectrum_index":20062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4,4'-triethylenedipiperidine","exact_mass":198.119,"inchikey":"OGNCVVRIKNGJHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.126,"smiles":"C1(CCCC2=CC=NC=C2)=CC=NC=C1","spectrum_id":"CCMSLIB00017433099","spectrum_index":20063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_hexylamine","exact_mass":333.271,"inchikey":"NHOZWQOPOLBTHQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.278,"smiles":"CCCCCCNC(=O)C(C)(C)CCCOc1cc(C)ccc1C","spectrum_id":"CCMSLIB00017433100","spectrum_index":20064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_3-methoxytyramine","exact_mass":399.242,"inchikey":"OMCMLJAVIFQHKR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.249,"smiles":"COc1cc(CCNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)ccc1O","spectrum_id":"CCMSLIB00017433101","spectrum_index":20065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_4-methoxybenzylamine","exact_mass":369.234,"inchikey":"PFOHFSCOAHKGQH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.241,"smiles":"COc1ccc(CNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1","spectrum_id":"CCMSLIB00017433102","spectrum_index":20066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_3,4-dimethoxybenzyl amine","exact_mass":399.244,"inchikey":"ARADXCROLOEGHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.251,"smiles":"COc1ccc(CNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1OC","spectrum_id":"CCMSLIB00017433103","spectrum_index":20067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_3-(methylthio)propylamine","exact_mass":337.212,"inchikey":"KHVBHSHGZSOCOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.219,"smiles":"CSCCCNC(=O)C(C)(C)CCCOc1cc(C)ccc1C","spectrum_id":"CCMSLIB00017433105","spectrum_index":20068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_dimethylamine","exact_mass":277.207,"inchikey":"NKVGTLFQWYCXMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.214,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)N(C)C)c1","spectrum_id":"CCMSLIB00017433106","spectrum_index":20069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":421.226,"inchikey":"CGCMMKDNOVUUNO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.233,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00017433107","spectrum_index":20070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_diethanolamine","exact_mass":337.23,"inchikey":"CRPOAUVZWPWTTH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.237,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)N(CCO)CCO)c1","spectrum_id":"CCMSLIB00017433108","spectrum_index":20071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_piperazine","exact_mass":318.233,"inchikey":"IRDPDVBYDOUXDO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.24,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCNCC2)c1","spectrum_id":"CCMSLIB00017433109","spectrum_index":20072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_morpholine","exact_mass":319.219,"inchikey":"GQUFOVOIDAMTKW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.226,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCOCC2)c1","spectrum_id":"CCMSLIB00017433110","spectrum_index":20073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_benzamide","exact_mass":353.207,"inchikey":"XEMIDYXBOUUFNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.214,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=O)c2ccccc2)c1","spectrum_id":"CCMSLIB00017433111","spectrum_index":20074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_amantadine","exact_mass":383.286,"inchikey":"AKWZWMSGGGEKPS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.293,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1","spectrum_id":"CCMSLIB00017433113","spectrum_index":20075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_isobutylamine","exact_mass":305.239,"inchikey":"GGGWUGQRKGQQQN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.246,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCC(C)C)c1","spectrum_id":"CCMSLIB00017433114","spectrum_index":20076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_isoamylamine","exact_mass":319.256,"inchikey":"HTEVQYJJDFJHOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.263,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCCC(C)C)c1","spectrum_id":"CCMSLIB00017433115","spectrum_index":20077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_serotonin","exact_mass":408.243,"inchikey":"AJCNEEAHERWVCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.25,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCCc2c[nH]c3ccc(O)cc23)c1","spectrum_id":"CCMSLIB00017433116","spectrum_index":20078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_dopamine","exact_mass":385.229,"inchikey":"GFWCMACANCFZFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.236,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCCc2ccc(O)c(O)c2)c1","spectrum_id":"CCMSLIB00017433118","spectrum_index":20079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_4-trifluoromethylbenzylamine","exact_mass":407.211,"inchikey":"FSPJLQQWMSNQKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.218,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCc2ccc(C(F)(F)F)cc2)c1","spectrum_id":"CCMSLIB00017433119","spectrum_index":20080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_benzyl amine","exact_mass":339.224,"inchikey":"UNQUFKRZHLEWNT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.231,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCc2ccccc2)c1","spectrum_id":"CCMSLIB00017433120","spectrum_index":20081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_4-isopropylaniline","exact_mass":367.255,"inchikey":"XPZCAXDAAZKFEG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.262,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(C(C)C)cc2)c1","spectrum_id":"CCMSLIB00017433121","spectrum_index":20082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_3,4-dimethylaniline","exact_mass":353.24,"inchikey":"LUNCTGVXRNZVJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.247,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(C)c(C)c2)c1","spectrum_id":"CCMSLIB00017433122","spectrum_index":20083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_4-fluoroaniline","exact_mass":343.193,"inchikey":"MJIKBUWZGCMTCZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.2,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(F)cc2)c1","spectrum_id":"CCMSLIB00017433123","spectrum_index":20084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_N,N-dimethyl-4,4-azo dianiline","exact_mass":472.284,"inchikey":"LNXDCHIRYIWGST-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.291,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(N=Nc3ccc(N(C)C)cc3)cc2)c1","spectrum_id":"CCMSLIB00017433125","spectrum_index":20085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_aniline","exact_mass":325.208,"inchikey":"NVZCEQXQUXEUBI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.215,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccccc2)c1","spectrum_id":"CCMSLIB00017433126","spectrum_index":20086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_2-aminophenol","exact_mass":341.203,"inchikey":"KTDMFOGHHUYVAH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.21,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccccc2O)c1","spectrum_id":"CCMSLIB00017433127","spectrum_index":20087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_2,3-diaminopyridine","exact_mass":341.214,"inchikey":"WYNQPZPYVLDFCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.221,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ncccc2N)c1","spectrum_id":"CCMSLIB00017433129","spectrum_index":20088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_2-amino-3-hydroxypyridine","exact_mass":342.199,"inchikey":"BARLXIJYEBFIIV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.206,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ncccc2O)c1","spectrum_id":"CCMSLIB00017433130","spectrum_index":20089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"9-aminoacridine","exact_mass":194.085,"inchikey":"XJGFWWJLMVZSIG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.092,"smiles":"NC1=C(C=CC=C2)C2=NC3=CC=CC=C31","spectrum_id":"CCMSLIB00017433131","spectrum_index":20090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.139,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017433132","spectrum_index":20091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"dopamine","exact_mass":153.078,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.085,"smiles":"NCCC1=CC=C(O)C(O)=C1","spectrum_id":"CCMSLIB00017433133","spectrum_index":20092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.12,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.127,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017433134","spectrum_index":20093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_etylenediamine","exact_mass":229.085,"inchikey":"DDRMHMLKJZAUHM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":230.092,"smiles":"C=C(N)NC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433135","spectrum_index":20094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_isoamylamine","exact_mass":258.137,"inchikey":"IVDXUUYOJJPGCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.144,"smiles":"CC(C)CCNC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433136","spectrum_index":20095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_isobutylamine","exact_mass":244.121,"inchikey":"RPWAODCRROUHHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.128,"smiles":"CC(C)CNC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433137","spectrum_index":20096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_4-isopropylaniline","exact_mass":306.137,"inchikey":"UJTZPAZPOKXXGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.144,"smiles":"CC(C)c1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1","spectrum_id":"CCMSLIB00017433138","spectrum_index":20097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_hexylamine","exact_mass":272.152,"inchikey":"CNJBBLWSEPCJGF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.159,"smiles":"CCCCCCNC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433139","spectrum_index":20098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_dimethylamine","exact_mass":216.09,"inchikey":"JSZJCPAOAVESDT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.097,"smiles":"CN(C)C(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433141","spectrum_index":20099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_N,N-dimethyl-4,4-azo dianiline","exact_mass":411.169,"inchikey":"UROIFXCIDYYPSE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.176,"smiles":"CN(C)c1ccc(N=Nc2ccc(NC(=O)c3cc(O)nc4ccccc34)cc2)cc1","spectrum_id":"CCMSLIB00017433142","spectrum_index":20100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine","exact_mass":360.109,"inchikey":"ZRSQQWYEUCFJNP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.116,"smiles":"CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433143","spectrum_index":20101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_3-methoxytyramine","exact_mass":338.126,"inchikey":"VYFPODMLANMETN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.133,"smiles":"COc1cc(CCNC(=O)c2cc(O)nc3ccccc23)ccc1O","spectrum_id":"CCMSLIB00017433144","spectrum_index":20102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_3,5-dimethoxyaniline","exact_mass":324.111,"inchikey":"YWKKPWUVBKWAJW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.118,"smiles":"COc1cc(NC(=O)c2cc(O)nc3ccccc23)cc(OC)c1","spectrum_id":"CCMSLIB00017433145","spectrum_index":20103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2,4-dimethoxybenzyl amine","exact_mass":338.127,"inchikey":"WAYBMAOSHBVBPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.134,"smiles":"COc1ccc(CNC(=O)c2cc(O)nc3ccccc23)c(OC)c1","spectrum_id":"CCMSLIB00017433146","spectrum_index":20104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_4-methoxybenzylamine","exact_mass":308.117,"inchikey":"TULRKWLEILMURO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.124,"smiles":"COc1ccc(CNC(=O)c2cc(O)nc3ccccc23)cc1","spectrum_id":"CCMSLIB00017433147","spectrum_index":20105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_3,4-dimethylaniline","exact_mass":292.121,"inchikey":"BDBNFEXCCGXQKB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.128,"smiles":"Cc1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1C","spectrum_id":"CCMSLIB00017433148","spectrum_index":20106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2,4,6-trimethylaniline","exact_mass":135.105,"inchikey":"KWVPRPSXBZNOHS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.112,"smiles":"NC1=C(C)C=C(C)C=C1C","spectrum_id":"CCMSLIB00017433149","spectrum_index":20107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N,N-dimethyl-4,4-azo dianiline","exact_mass":240.137,"inchikey":"BVRIUXYMUSKBHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.144,"smiles":"NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1","spectrum_id":"CCMSLIB00017433150","spectrum_index":20108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"benzyl amine","exact_mass":107.074,"inchikey":"WGQKYBSKWIADBV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":108.081,"smiles":"NCC1=CC=CC=C1","spectrum_id":"CCMSLIB00017433151","spectrum_index":20109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"hexylamine","exact_mass":101.121,"inchikey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.128,"smiles":"NCCCCCC","spectrum_id":"CCMSLIB00017433152","spectrum_index":20110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid","exact_mass":189.042,"inchikey":"MFSHNFBQNVGXJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.049,"smiles":"O=C(C1=CC(O)=NC2=CC=CC=C12)O","spectrum_id":"CCMSLIB00017433154","spectrum_index":20111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_benzamide","exact_mass":292.085,"inchikey":"DHTWZCQXNTUYCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.092,"smiles":"O=C(NC(=O)c1cc(O)nc2ccccc12)c1ccccc1","spectrum_id":"CCMSLIB00017433155","spectrum_index":20112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_amantadine","exact_mass":322.168,"inchikey":"YBKMEDUFPPSEGD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.175,"smiles":"O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433156","spectrum_index":20113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_dopamine","exact_mass":324.111,"inchikey":"ZCMXXDSRTMBNLV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.118,"smiles":"O=C(NCCc1ccc(O)c(O)c1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433157","spectrum_index":20114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_phenethylamine","exact_mass":292.121,"inchikey":"NGUULKZQDAGQKM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.128,"smiles":"O=C(NCCc1ccccc1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433159","spectrum_index":20115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_3,5-bistrifluoromethyl benzylamine","exact_mass":414.08,"inchikey":"RSHFXVVYGMJVOE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.087,"smiles":"O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433160","spectrum_index":20116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_4-trifluoromethylbenzylamine","exact_mass":346.092,"inchikey":"RRTJNPZIISBMEJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.099,"smiles":"O=C(NCc1ccc(C(F)(F)F)cc1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433161","spectrum_index":20117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_4-fluorobenzylamine","exact_mass":296.096,"inchikey":"SHQCCWOWMLOYHE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.103,"smiles":"O=C(NCc1ccc(F)cc1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433162","spectrum_index":20118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_benzyl amine","exact_mass":278.105,"inchikey":"USLUCLVXNFSRDW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.112,"smiles":"O=C(NCc1ccccc1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433163","spectrum_index":20119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_4-fluoroaniline","exact_mass":282.08,"inchikey":"LDRDWNBJXBAVAW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.087,"smiles":"O=C(Nc1ccc(F)cc1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433164","spectrum_index":20120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_4-amino phenol","exact_mass":280.085,"inchikey":"IFAQLTBOYFDEDI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.092,"smiles":"O=C(Nc1ccc(O)cc1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433165","spectrum_index":20121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_aniline","exact_mass":264.09,"inchikey":"FUANIRTWAKKGCG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.097,"smiles":"O=C(Nc1ccccc1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433166","spectrum_index":20122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_4-aminopyridine","exact_mass":265.085,"inchikey":"UQYUFAZPSXHZLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.092,"smiles":"O=C(Nc1ccncc1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433167","spectrum_index":20123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_morpholine","exact_mass":258.1,"inchikey":"FFNMDGFVDUYRFR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.107,"smiles":"O=C(c1cc(O)nc2ccccc12)N1CCOCC1","spectrum_id":"CCMSLIB00017433168","spectrum_index":20124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_cinchonine","exact_mass":426.231,"inchikey":"NDMNEYBMBDUOGV-LQMNMMRTSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.238,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(CC)cc1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017433169","spectrum_index":20125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":152.048,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.055,"smiles":"CC(C1=CC=C(O)C=C1O)=O","spectrum_id":"CCMSLIB00017433170","spectrum_index":20126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_lauryl alcohol","exact_mass":318.256,"inchikey":"ASMYFCZGPFQNCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.263,"smiles":"CCCCCCCCCCCCOC(=O)c1ccc(CC)cc1","spectrum_id":"CCMSLIB00017433171","spectrum_index":20127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_2-methyl-3-pentanol","exact_mass":234.162,"inchikey":"XNLBWAPLIVMHHY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":235.169,"smiles":"CCc1ccc(C(=O)OC(CC)C(C)C)cc1","spectrum_id":"CCMSLIB00017433172","spectrum_index":20128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_4-hydroxybenzaldehyde","exact_mass":244.107,"inchikey":"CBFDBCXPTULUBY-FMCUAPCGSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.114,"smiles":"CCc1ccc(C(=O)OC=C/C=C(\\C)C=O)cc1","spectrum_id":"CCMSLIB00017433173","spectrum_index":20129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_2-amino-2-methyl-1-propanol","exact_mass":221.141,"inchikey":"TUIYLMKLYBKCNG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.148,"smiles":"CCc1ccc(C(=O)OCC(C)(C)N)cc1","spectrum_id":"CCMSLIB00017433174","spectrum_index":20130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_3-methyl-2-buten-1-ol","exact_mass":218.132,"inchikey":"GSCBZQNTZAPPKA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.139,"smiles":"CCc1ccc(C(=O)OCC=C(C)C)cc1","spectrum_id":"CCMSLIB00017433176","spectrum_index":20131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_2-butene-1,4-diol","exact_mass":220.11,"inchikey":"MSVCKZDIHFOUPC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.117,"smiles":"CCc1ccc(C(=O)OCC=CCO)cc1","spectrum_id":"CCMSLIB00017433177","spectrum_index":20132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_tetraethylene glycol","exact_mass":326.173,"inchikey":"IKKNFYQHKVMTKQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.18,"smiles":"CCc1ccc(C(=O)OCCOCCOCCOCCO)cc1","spectrum_id":"CCMSLIB00017433178","spectrum_index":20133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_syringaldehyde","exact_mass":314.116,"inchikey":"VDCXMOVUZJDPFE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.123,"smiles":"CCc1ccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)cc1","spectrum_id":"CCMSLIB00017433182","spectrum_index":20134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_2-hydroxy-4-methoxybenzaldehyde","exact_mass":284.105,"inchikey":"MBYYECIJJNFGCH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.112,"smiles":"CCc1ccc(C(=O)Oc2cc(OC)ccc2C=O)cc1","spectrum_id":"CCMSLIB00017433183","spectrum_index":20135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_p-cresol","exact_mass":240.115,"inchikey":"IGDWXLWMBIVMFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.122,"smiles":"CCc1ccc(C(=O)Oc2ccc(C)cc2)cc1","spectrum_id":"CCMSLIB00017433185","spectrum_index":20136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_methyl 4-hydroxyphenylacetate","exact_mass":298.121,"inchikey":"ANQKIIOVAUBXSS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.128,"smiles":"CCc1ccc(C(=O)Oc2ccc(CC(=O)OC)cc2)cc1","spectrum_id":"CCMSLIB00017433186","spectrum_index":20137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_hydroquinone","exact_mass":242.094,"inchikey":"XMJKIWHFALGYCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.101,"smiles":"CCc1ccc(C(=O)Oc2ccc(O)cc2)cc1","spectrum_id":"CCMSLIB00017433188","spectrum_index":20138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_estrone","exact_mass":402.226,"inchikey":"ORKHXXUNSMCKGH-INADMSBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.233,"smiles":"CCc1ccc(C(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1","spectrum_id":"CCMSLIB00017433189","spectrum_index":20139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_3-hydroxybenzaldehyde","exact_mass":254.095,"inchikey":"YNOGTUQSNCMSPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.102,"smiles":"CCc1ccc(C(=O)Oc2cccc(C=O)c2)cc1","spectrum_id":"CCMSLIB00017433190","spectrum_index":20140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_2-ethylphenol","exact_mass":254.131,"inchikey":"KNJKRPPWAGIOPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.138,"smiles":"CCc1ccc(C(=O)Oc2ccccc2CC)cc1","spectrum_id":"CCMSLIB00017433192","spectrum_index":20141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid_kojic acid","exact_mass":274.084,"inchikey":"BZBZLYYZAVSDQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.091,"smiles":"CCc1ccc(C(=O)Oc2coc(CO)cc2=O)cc1","spectrum_id":"CCMSLIB00017433193","spectrum_index":20142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ethylbenzoic-acid","exact_mass":150.068,"inchikey":"ZQVKTHRQIXSMGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":151.075,"smiles":"O=C(O)C1=CC=C(CC)C=C1","spectrum_id":"CCMSLIB00017433195","spectrum_index":20143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"estrone","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.169,"smiles":"OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O","spectrum_id":"CCMSLIB00017433197","spectrum_index":20144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"cinchonine","exact_mass":294.174,"inchikey":"KMPWYEUPVWOPIM-LSOMNZGLSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.181,"smiles":"O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34","spectrum_id":"CCMSLIB00017433199","spectrum_index":20145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_cinchonine","exact_mass":464.304,"inchikey":"OJYZXONMGTVQRB-XFCNOONDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.311,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCCCCCCCCO)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017433200","spectrum_index":20146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_2-amino-2-methyl-1-propanol","exact_mass":259.214,"inchikey":"GMFQQUXQNDKDIL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.221,"smiles":"CC(C)(N)COC(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433201","spectrum_index":20147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_bisphenol A","exact_mass":398.245,"inchikey":"VSHFMCDOIOHXPB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.252,"smiles":"CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)CCCCCCCCCO)cc1","spectrum_id":"CCMSLIB00017433202","spectrum_index":20148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_2-nonanol","exact_mass":314.279,"inchikey":"SNLIODLNSQTLIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.286,"smiles":"CCCCCCCC(C)OC(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433205","spectrum_index":20149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_lauryl alcohol","exact_mass":356.329,"inchikey":"FNXKWWSDUXDHTO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.336,"smiles":"CCCCCCCCCCCCOC(=O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433207","spectrum_index":20150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_methyl 4-hydroxyphenylacetate","exact_mass":336.193,"inchikey":"PCSIOVKEDPCMOJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.2,"smiles":"COC(=O)Cc1ccc(OC(=O)CCCCCCCCCO)cc1","spectrum_id":"CCMSLIB00017433208","spectrum_index":20151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_(R)-(-)-methyl mandelate","exact_mass":336.194,"inchikey":"XESSIJAZLMDMDE-GOSISDBHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.201,"smiles":"COC(=O)[C@H](OC(=O)CCCCCCCCCO)c1ccccc1","spectrum_id":"CCMSLIB00017433211","spectrum_index":20152},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_1,2,6-trihydroxyhexane","exact_mass":304.225,"inchikey":"SKGKSXIFSWTVQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.206,"smiles":"O=C(CCCCCCCCCO)OCC(O)CCCCO","spectrum_id":"CCMSLIB00017433212","spectrum_index":20153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_1,2,6-trihydroxyhexane","exact_mass":304.225,"inchikey":"SKGKSXIFSWTVQW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.232,"smiles":"O=C(CCCCCCCCCO)OCC(O)CCCCO","spectrum_id":"CCMSLIB00017433214","spectrum_index":20154},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_2-butene-1,4-diol","exact_mass":258.183,"inchikey":"VHLTXTKPNZCMQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.164,"smiles":"O=C(CCCCCCCCCO)OCC=CCO","spectrum_id":"CCMSLIB00017433216","spectrum_index":20155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_2-butene-1,4-diol","exact_mass":258.183,"inchikey":"VHLTXTKPNZCMQG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.19,"smiles":"O=C(CCCCCCCCCO)OCC=CCO","spectrum_id":"CCMSLIB00017433218","spectrum_index":20156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_tetraethylene glycol","exact_mass":364.246,"inchikey":"OTTIWNZOVAEECZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.253,"smiles":"O=C(CCCCCCCCCO)OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017433221","spectrum_index":20157},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_D-Mannitol","exact_mass":352.21,"inchikey":"IQJQZPYYYWMAGB-RRCSTGOVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.191,"smiles":"O=C(CCCCCCCCCO)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00017433223","spectrum_index":20158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_kojic acid","exact_mass":312.157,"inchikey":"SATAIYLSEDGNRT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.164,"smiles":"O=C(CCCCCCCCCO)OCc1cc(=O)c(O)co1","spectrum_id":"CCMSLIB00017433225","spectrum_index":20159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_D(-)-Fructose","exact_mass":350.193,"inchikey":"NAWCUILCAFDIPS-FVQBIDKESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.2,"smiles":"O=C(CCCCCCCCCO)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO","spectrum_id":"CCMSLIB00017433227","spectrum_index":20160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_catechol","exact_mass":280.165,"inchikey":"QDAWRHRKWQLZPU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.172,"smiles":"O=C(CCCCCCCCCO)Oc1ccccc1O","spectrum_id":"CCMSLIB00017433230","spectrum_index":20161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid","exact_mass":188.141,"inchikey":"YJCJVMMDTBEITC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":189.148,"smiles":"O=C(O)CCCCCCCCCO","spectrum_id":"CCMSLIB00017433232","spectrum_index":20162},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_D(+)-galactose","exact_mass":350.194,"inchikey":"AVVDOEUKBFAOHS-BFJAYTPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.175,"smiles":"O=C[C@H](OC(=O)CCCCCCCCCO)[C@@H](O)[C@@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00017433233","spectrum_index":20163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-hydroxydecanoic-acid_D(+)-galactose","exact_mass":350.194,"inchikey":"AVVDOEUKBFAOHS-BFJAYTPKSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.201,"smiles":"O=C[C@H](OC(=O)CCCCCCCCCO)[C@@H](O)[C@@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00017433234","spectrum_index":20164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"heptadecanoic-acid_2,3-butanediol","exact_mass":342.313,"inchikey":"UWCJOQSHRSGPON-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.32,"smiles":"CCCCCCCCCCCCCCCCC(=O)OC(C)C(C)O","spectrum_id":"CCMSLIB00017433235","spectrum_index":20165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"heptadecanoic-acid_2-amino-2-methyl-1-propanol","exact_mass":341.331,"inchikey":"QBTOGJKVOIFGGC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.338,"smiles":"CCCCCCCCCCCCCCCCC(=O)OCC(C)(C)N","spectrum_id":"CCMSLIB00017433236","spectrum_index":20166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"heptadecanoic-acid_benzyl alcohol","exact_mass":360.304,"inchikey":"XFIKDNCHPGLFLR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.311,"smiles":"CCCCCCCCCCCCCCCCC(=O)OCc1ccccc1","spectrum_id":"CCMSLIB00017433237","spectrum_index":20167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"heptadecanoic-acid_methyl 4-hydroxyphenylacetate","exact_mass":418.312,"inchikey":"IUTVPRNMEVESRZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.319,"smiles":"CCCCCCCCCCCCCCCCC(=O)Oc1ccc(CC(=O)OC)cc1","spectrum_id":"CCMSLIB00017433239","spectrum_index":20168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"heptadecanoic-acid_2-ethylphenol","exact_mass":374.321,"inchikey":"BDVHNBWLHFCHER-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.328,"smiles":"CCCCCCCCCCCCCCCCC(=O)Oc1ccccc1CC","spectrum_id":"CCMSLIB00017433242","spectrum_index":20169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"heptadecanoic-acid_kojic acid","exact_mass":394.274,"inchikey":"KYQYITUFKRJDII-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.281,"smiles":"CCCCCCCCCCCCCCCCC(=O)Oc1coc(CO)cc1=O","spectrum_id":"CCMSLIB00017433244","spectrum_index":20170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"heptadecanoic-acid","exact_mass":270.257,"inchikey":"KEMQGTRYUADPNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.264,"smiles":"CCCCCCCCCCCCCCCCC(O)=O","spectrum_id":"CCMSLIB00017433245","spectrum_index":20171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_cinchonine","exact_mass":428.213,"inchikey":"VIVRIPJDLGTZHF-KBFVSZBXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.22,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cccc(OC)c1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017433246","spectrum_index":20172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_2,4-decadien-1-ol","exact_mass":288.173,"inchikey":"YNFGLKVCUPWQSV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.18,"smiles":"CCCCCC=CC=CCOC(=O)c1cccc(OC)c1","spectrum_id":"CCMSLIB00017433247","spectrum_index":20173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_2-ethylphenol","exact_mass":256.112,"inchikey":"KLTNTWGYMCTAAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.119,"smiles":"CCc1ccccc1OC(=O)c1cccc(OC)c1","spectrum_id":"CCMSLIB00017433248","spectrum_index":20174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_methyl 4-hydroxyphenylacetate","exact_mass":300.103,"inchikey":"JQQMRTCTDYBPHL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.11,"smiles":"COC(=O)Cc1ccc(OC(=O)c2cccc(OC)c2)cc1","spectrum_id":"CCMSLIB00017433249","spectrum_index":20175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_2-amino-2-methyl-1-propanol","exact_mass":223.122,"inchikey":"ZZJMDAHLQOPABF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":224.129,"smiles":"COc1cccc(C(=O)OCC(C)(C)N)c1","spectrum_id":"CCMSLIB00017433251","spectrum_index":20176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_3-methyl-2-buten-1-ol","exact_mass":220.11,"inchikey":"WKINRCWZWLOOIQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.117,"smiles":"COc1cccc(C(=O)OCC=C(C)C)c1","spectrum_id":"CCMSLIB00017433252","spectrum_index":20177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_kojic acid","exact_mass":276.066,"inchikey":"MGICDQGCJXWVAI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.074,"smiles":"COc1cccc(C(=O)OCc2cc(=O)c(O)co2)c1","spectrum_id":"CCMSLIB00017433253","spectrum_index":20178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_benzyl alcohol","exact_mass":242.096,"inchikey":"XWISGJMKZRCDQR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.103,"smiles":"COc1cccc(C(=O)OCc2ccccc2)c1","spectrum_id":"CCMSLIB00017433254","spectrum_index":20179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_syringaldehyde","exact_mass":316.099,"inchikey":"DUIZQVUJGCOAAS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.106,"smiles":"COc1cccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)c1","spectrum_id":"CCMSLIB00017433255","spectrum_index":20180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_2-hydroxy-4-methoxybenzaldehyde","exact_mass":286.087,"inchikey":"AGARQELBFPGUSA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.094,"smiles":"COc1cccc(C(=O)Oc2cc(OC)ccc2C=O)c1","spectrum_id":"CCMSLIB00017433256","spectrum_index":20181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":286.087,"inchikey":"DRENCUFNMUWDCM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.094,"smiles":"COc1cccc(C(=O)Oc2ccc(C(C)=O)c(O)c2)c1","spectrum_id":"CCMSLIB00017433257","spectrum_index":20182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_hydroquinone","exact_mass":244.073,"inchikey":"UYCYKUIWQBNPHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.08,"smiles":"COc1cccc(C(=O)Oc2ccc(O)cc2)c1","spectrum_id":"CCMSLIB00017433258","spectrum_index":20183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid_3-hydroxybenzaldehyde","exact_mass":256.076,"inchikey":"LVHDFNGKHKPNMF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.083,"smiles":"COc1cccc(C(=O)Oc2cccc(C=O)c2)c1","spectrum_id":"CCMSLIB00017433259","spectrum_index":20184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-methoxybenzoic-acid","exact_mass":152.047,"inchikey":"XHQZJYCNDZAGLW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"O=C(O)C1=CC=CC(OC)=C1","spectrum_id":"CCMSLIB00017433261","spectrum_index":20185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_cinchonine","exact_mass":448.215,"inchikey":"MEUFZLDQSMNDKA-RPADSEHQSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.222,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc2ccccc2c1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017433262","spectrum_index":20186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":306.093,"inchikey":"LKXPDQKFCHPSTF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.1,"smiles":"CC(=O)c1ccc(OC(=O)c2ccc3ccccc3c2)cc1O","spectrum_id":"CCMSLIB00017433263","spectrum_index":20187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_2-amino-2-methyl-1-propanol","exact_mass":243.126,"inchikey":"CCQNVMZHODRQCK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":244.133,"smiles":"CC(C)(N)COC(=O)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433264","spectrum_index":20188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_2-heptanol","exact_mass":270.164,"inchikey":"JHIHDVFUVLDCKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.171,"smiles":"CCCCCC(C)OC(=O)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433266","spectrum_index":20189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_lauryl alcohol","exact_mass":340.245,"inchikey":"LDBZNGNKXVAWMM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.252,"smiles":"CCCCCCCCCCCCOC(=O)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433267","spectrum_index":20190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_2-ethylphenol","exact_mass":276.118,"inchikey":"WQJYILZDRQPTJH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.125,"smiles":"CCc1ccccc1OC(=O)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433268","spectrum_index":20191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_syringaldehyde","exact_mass":336.105,"inchikey":"RJBQQUQYBFXFGR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.112,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433272","spectrum_index":20192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_estrone","exact_mass":424.211,"inchikey":"UJNUNZYSRPYCLD-JMDODURXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.218,"smiles":"C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccc6ccccc6c5)cc4CC[C@H]3[C@@H]1CCC2=O","spectrum_id":"CCMSLIB00017433273","spectrum_index":20193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_p-cresol","exact_mass":262.1,"inchikey":"TTYHMBQHCMTWFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.107,"smiles":"Cc1ccc(OC(=O)c2ccc3ccccc3c2)cc1","spectrum_id":"CCMSLIB00017433274","spectrum_index":20194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid","exact_mass":172.052,"inchikey":"UOBYKYZJUGYBDK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.059,"smiles":"O=C(O)C1=CC=C2C=CC=CC2=C1","spectrum_id":"CCMSLIB00017433276","spectrum_index":20195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_1,2,6-trihydroxyhexane","exact_mass":288.138,"inchikey":"BFJHDBHCZKYLRD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.145,"smiles":"O=C(OC(CO)CCCCO)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433277","spectrum_index":20196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_1,2,6-trihydroxyhexane","exact_mass":288.14,"inchikey":"RPFNOJHSAWRAMY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.147,"smiles":"O=C(OCC(O)CCCCO)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433278","spectrum_index":20197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_tetraethylene glycol","exact_mass":348.162,"inchikey":"OWCCAUYOHMKRQX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.169,"smiles":"O=C(OCCOCCOCCOCCO)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433279","spectrum_index":20198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_kojic acid","exact_mass":296.072,"inchikey":"PQLDPNXMVJAGAG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.079,"smiles":"O=C(OCc1cc(=O)c(O)co1)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433282","spectrum_index":20199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_benzyl alcohol","exact_mass":262.1,"inchikey":"NNHOWTWENRJEMQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.107,"smiles":"O=C(OCc1ccccc1)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433284","spectrum_index":20200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_hydroquinone","exact_mass":264.08,"inchikey":"IZZWITPLWHYKJP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.087,"smiles":"O=C(Oc1ccc(O)cc1)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433285","spectrum_index":20201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_kojic acid","exact_mass":296.074,"inchikey":"MPCKFAJRMPCJCN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.081,"smiles":"O=C(Oc1coc(CO)cc1=O)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00017433286","spectrum_index":20202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-naphthoic-acid_3-hydroxybenzaldehyde","exact_mass":276.082,"inchikey":"BQZGQUGCVJPTGO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.089,"smiles":"O=Cc1cccc(OC(=O)c2ccc3ccccc3c2)c1","spectrum_id":"CCMSLIB00017433288","spectrum_index":20203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine_2-methyl-3-buten-2-ol","exact_mass":199.157,"inchikey":"JLORUYOHBVCBNI-MRVPVSSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":200.164,"smiles":"C=CC(C)(C)OC(=O)[C@@H](N)C(C)(C)C","spectrum_id":"CCMSLIB00017433290","spectrum_index":20204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":265.134,"inchikey":"CPGUVHPFUHIGOQ-GFCCVEGCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.141,"smiles":"CC(=O)c1ccc(OC(=O)[C@@H](N)C(C)(C)C)cc1O","spectrum_id":"CCMSLIB00017433291","spectrum_index":20205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine_D(-)-Fructose","exact_mass":293.151,"inchikey":"RQSWXQPINLKLFB-PEBGCTIMSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.158,"smiles":"CC(C)(C)[C@H](N)C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00017433292","spectrum_index":20206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine_estrone","exact_mass":383.246,"inchikey":"OGFIXYNOCABJSK-SKLUIXNNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.253,"smiles":"CC(C)(C)[C@H](N)C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12","spectrum_id":"CCMSLIB00017433293","spectrum_index":20207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine_3-hydroxybenzaldehyde","exact_mass":235.122,"inchikey":"FPDSXKPERVPJSM-LLVKDONJSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.129,"smiles":"CC(C)(C)[C@H](N)C(=O)Oc1cccc(C=O)c1","spectrum_id":"CCMSLIB00017433294","spectrum_index":20208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine_catechol","exact_mass":223.121,"inchikey":"CWKXYSVNSLODBC-SNVBAGLBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":224.128,"smiles":"CC(C)(C)[C@H](N)C(=O)Oc1ccccc1O","spectrum_id":"CCMSLIB00017433295","spectrum_index":20209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine_3-methyl-2-buten-1-ol","exact_mass":199.157,"inchikey":"KMZZKSOLQVTCFV-SECBINFHSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":200.164,"smiles":"CC(C)=CCOC(=O)[C@@H](N)C(C)(C)C","spectrum_id":"CCMSLIB00017433296","spectrum_index":20210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine_2-ethylphenol","exact_mass":235.158,"inchikey":"XBAHTQUPAXZGQF-GFCCVEGCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.165,"smiles":"CCc1ccccc1OC(=O)[C@@H](N)C(C)(C)C","spectrum_id":"CCMSLIB00017433297","spectrum_index":20211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine_methyl 4-hydroxyphenylacetate","exact_mass":279.15,"inchikey":"AUBOLZYYNAVOMH-CYBMUJFWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.157,"smiles":"COC(=O)Cc1ccc(OC(=O)[C@@H](N)C(C)(C)C)cc1","spectrum_id":"CCMSLIB00017433298","spectrum_index":20212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-tert-leucine","exact_mass":131.094,"inchikey":"NPDBDJFLKKQMCM-SCSAIBSYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.101,"smiles":"N[C@@H](C(C)(C)C)C(O)=O","spectrum_id":"CCMSLIB00017433300","spectrum_index":20213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_cinchonine","exact_mass":526.318,"inchikey":"IOUORFQYYMUCAK-MRRDEWEBSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":527.325,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C(C)(C)CCCOc1cc(C)ccc1C)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017433301","spectrum_index":20214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_chimyl alcohol","exact_mass":548.442,"inchikey":"YJMGZGMXUJENDQ-WJOKGBTCSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":549.449,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C","spectrum_id":"CCMSLIB00017433305","spectrum_index":20215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_lauryl alcohol","exact_mass":418.347,"inchikey":"UZNKOJCEWKZWFF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.354,"smiles":"CCCCCCCCCCCCOC(=O)C(C)(C)CCCOc1cc(C)ccc1C","spectrum_id":"CCMSLIB00017433307","spectrum_index":20216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_2-ethylphenol","exact_mass":354.223,"inchikey":"KMLOMNIOUUGLFZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.23,"smiles":"CCc1ccccc1OC(=O)C(C)(C)CCCOc1cc(C)ccc1C","spectrum_id":"CCMSLIB00017433308","spectrum_index":20217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_D(-)-Fructose","exact_mass":412.212,"inchikey":"UJYLCKWYCOECJZ-ATZDWAIDSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.219,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)c1","spectrum_id":"CCMSLIB00017433315","spectrum_index":20218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_2-amino-2-methyl-1-propanol","exact_mass":321.235,"inchikey":"ISMCITAXLBYWDD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.242,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC(C)(C)N)c1","spectrum_id":"CCMSLIB00017433317","spectrum_index":20219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_2-butene-1,4-diol","exact_mass":320.202,"inchikey":"DNCAZEQQJPQCHF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.209,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC=CCO)c1","spectrum_id":"CCMSLIB00017433318","spectrum_index":20220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_1,8-Octanediol","exact_mass":378.269,"inchikey":"JXEXHSIMUDUULP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.276,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCCCCCCCCO)c1","spectrum_id":"CCMSLIB00017433320","spectrum_index":20221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_tetraethylene glycol","exact_mass":426.264,"inchikey":"GQNLDXBCPLXKQJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.271,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCCOCCOCCOCCO)c1","spectrum_id":"CCMSLIB00017433322","spectrum_index":20222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_2,6-di-tert-butyl-4-methylphenol","exact_mass":452.335,"inchikey":"MLRZUMHKKWLFGY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.342,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c1","spectrum_id":"CCMSLIB00017433327","spectrum_index":20223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_bisphenol A","exact_mass":460.263,"inchikey":"HNFLWIWVZLABQZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.27,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Oc2ccc(C(C)(C)c3ccc(O)cc3)cc2)c1","spectrum_id":"CCMSLIB00017433329","spectrum_index":20224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_kojic acid","exact_mass":374.177,"inchikey":"MVDNPYWRNIMKOV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.184,"smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(=O)Oc2coc(CO)cc2=O)c1","spectrum_id":"CCMSLIB00017433331","spectrum_index":20225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"gemfibrozile_p-cresol","exact_mass":340.208,"inchikey":"XRQKZZXOKIDGFO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.215,"smiles":"Cc1ccc(OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1","spectrum_id":"CCMSLIB00017433332","spectrum_index":20226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_1-octadecanol","exact_mass":418.347,"inchikey":"KLKNXKFHZJHSOO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.354,"smiles":"CCCCCCCCCCCCCCCCCCOC(=O)Cc1ccc(OC)cc1","spectrum_id":"CCMSLIB00017433334","spectrum_index":20227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_2-ethylphenol","exact_mass":270.125,"inchikey":"UZRDLBHOIMJZBY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.132,"smiles":"CCc1ccccc1OC(=O)Cc1ccc(OC)cc1","spectrum_id":"CCMSLIB00017433338","spectrum_index":20228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_methyl 4-hydroxyphenylacetate","exact_mass":314.115,"inchikey":"KKQCSIKMLQUNJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.122,"smiles":"COC(=O)Cc1ccc(OC(=O)Cc2ccc(OC)cc2)cc1","spectrum_id":"CCMSLIB00017433339","spectrum_index":20229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_2-methyl-2-propanol","exact_mass":222.122,"inchikey":"MHFNYHQNPQVUBB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.129,"smiles":"COc1ccc(CC(=O)OC(C)(C)C)cc1","spectrum_id":"CCMSLIB00017433341","spectrum_index":20230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_2-amino-2-methyl-1-propanol","exact_mass":237.135,"inchikey":"GVYPOLOJPZSWNZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":238.142,"smiles":"COc1ccc(CC(=O)OCC(C)(C)N)cc1","spectrum_id":"CCMSLIB00017433342","spectrum_index":20231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_1,8-Octanediol","exact_mass":294.182,"inchikey":"OPKOXKUPGPTMPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.189,"smiles":"COc1ccc(CC(=O)OCCCCCCCCO)cc1","spectrum_id":"CCMSLIB00017433345","spectrum_index":20232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_1,3-propanediol","exact_mass":224.103,"inchikey":"SWQHQOIMLJFLHG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":225.11,"smiles":"COc1ccc(CC(=O)OCCCO)cc1","spectrum_id":"CCMSLIB00017433346","spectrum_index":20233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_tetraethylene glycol","exact_mass":342.168,"inchikey":"JJAJYUDEMSMERV-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.175,"smiles":"COc1ccc(CC(=O)OCCOCCOCCOCCO)cc1","spectrum_id":"CCMSLIB00017433348","spectrum_index":20234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_kojic acid","exact_mass":290.078,"inchikey":"PMAOPJFIGPATJF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.085,"smiles":"COc1ccc(CC(=O)OCc2cc(=O)c(O)co2)cc1","spectrum_id":"CCMSLIB00017433351","spectrum_index":20235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_benzyl alcohol","exact_mass":256.109,"inchikey":"MCJLGGZHLZDDGT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.116,"smiles":"COc1ccc(CC(=O)OCc2ccccc2)cc1","spectrum_id":"CCMSLIB00017433352","spectrum_index":20236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_syringaldehyde","exact_mass":330.11,"inchikey":"GTLIMLTYVRBPEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.117,"smiles":"COc1ccc(CC(=O)Oc2c(OC)cc(C=O)cc2OC)cc1","spectrum_id":"CCMSLIB00017433353","spectrum_index":20237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":300.099,"inchikey":"RAOPIAJOUJIUGS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.106,"smiles":"COc1ccc(CC(=O)Oc2cc(O)ccc2C(C)=O)cc1","spectrum_id":"CCMSLIB00017433356","spectrum_index":20238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_2-hydroxy-4-methoxybenzaldehyde","exact_mass":300.099,"inchikey":"BPOHRIJAOWAPDE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.106,"smiles":"COc1ccc(CC(=O)Oc2cc(OC)ccc2C=O)cc1","spectrum_id":"CCMSLIB00017433359","spectrum_index":20239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_bisphenol A","exact_mass":376.168,"inchikey":"NEBMOJPHNDVDNQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.175,"smiles":"COc1ccc(CC(=O)Oc2ccc(C(C)(C)c3ccc(O)cc3)cc2)cc1","spectrum_id":"CCMSLIB00017433362","spectrum_index":20240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":300.099,"inchikey":"CFDOJTZYAXDZMT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.106,"smiles":"COc1ccc(CC(=O)Oc2ccc(C(C)=O)c(O)c2)cc1","spectrum_id":"CCMSLIB00017433363","spectrum_index":20241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_estrone","exact_mass":418.217,"inchikey":"FDHSURZQAMYROG-INADMSBESA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.224,"smiles":"COc1ccc(CC(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1","spectrum_id":"CCMSLIB00017433365","spectrum_index":20242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid_3-hydroxybenzaldehyde","exact_mass":270.088,"inchikey":"LWCPAROXEFTCCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.095,"smiles":"COc1ccc(CC(=O)Oc2cccc(C=O)c2)cc1","spectrum_id":"CCMSLIB00017433367","spectrum_index":20243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-methoxyphenylacetic-acid","exact_mass":166.062,"inchikey":"NRPFNQUDKRYCNX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.069,"smiles":"O=C(O)CC1=CC=C(OC)C=C1","spectrum_id":"CCMSLIB00017433368","spectrum_index":20244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2-methyl-3-buten-2-ol","exact_mass":257.108,"inchikey":"QBEAMRABWHPTOH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.115,"smiles":"C=CC(C)(C)OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433369","spectrum_index":20245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":323.083,"inchikey":"FPOMWWSUDGMFNY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.09,"smiles":"CC(=O)c1ccc(OC(=O)c2cc(O)nc3ccccc23)cc1O","spectrum_id":"CCMSLIB00017433370","spectrum_index":20246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2-methyl-2-propanol","exact_mass":245.107,"inchikey":"AOMKLCQZEUFTMI-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.114,"smiles":"CC(C)(C)OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433371","spectrum_index":20247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_bisphenol A","exact_mass":399.151,"inchikey":"MSTPAYIHSSQTTD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.158,"smiles":"CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)c2cc(O)nc3ccccc23)cc1","spectrum_id":"CCMSLIB00017433372","spectrum_index":20248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_farnesol","exact_mass":393.235,"inchikey":"BRXHFMFGZDEICQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.242,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433373","spectrum_index":20249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_3-methyl-2-butanol","exact_mass":259.124,"inchikey":"YONXOFWEMHQNQE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.131,"smiles":"CC(C)C(C)OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433374","spectrum_index":20250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2,3-butanediol","exact_mass":261.103,"inchikey":"TWPCXZXNLITVDH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.11,"smiles":"CC(O)C(C)OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433375","spectrum_index":20251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_1,2-butanediol","exact_mass":261.103,"inchikey":"SVUBYXAIBUPKED-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.11,"smiles":"CCC(CO)OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433376","spectrum_index":20252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2-methyl-3-pentanol","exact_mass":273.14,"inchikey":"NBYATYMEOGVEHZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.147,"smiles":"CCC(OC(=O)c1cc(O)nc2ccccc12)C(C)C","spectrum_id":"CCMSLIB00017433377","spectrum_index":20253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_(Z)-4-decen-1-ol","exact_mass":327.188,"inchikey":"NQWONSUWJHGYMQ-SREVYHEPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.195,"smiles":"CCCCC/C=C\\CCCOC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433378","spectrum_index":20254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2,4-decadien-1-ol","exact_mass":325.172,"inchikey":"MYBXBLBBZZSFQA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.179,"smiles":"CCCCCC=CC=CCOC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433379","spectrum_index":20255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_dl-2-octanol","exact_mass":301.172,"inchikey":"XABRKUGQZHHTDZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.179,"smiles":"CCCCCCC(C)OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433380","spectrum_index":20256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2-nonanol","exact_mass":315.188,"inchikey":"GOHMWKLESGURBF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.195,"smiles":"CCCCCCCC(C)OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433381","spectrum_index":20257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2-decanol","exact_mass":329.204,"inchikey":"YBCVVJIVZAJAQC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.211,"smiles":"CCCCCCCCC(C)OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433382","spectrum_index":20258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_behenyl alcohol","exact_mass":497.395,"inchikey":"APGSJWXMVKTARS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.402,"smiles":"CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433383","spectrum_index":20259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_1-octadecanol","exact_mass":441.327,"inchikey":"WBAMYFVNGFWSIA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.334,"smiles":"CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433384","spectrum_index":20260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_chimyl alcohol","exact_mass":487.331,"inchikey":"QAPJTEMPBJKVKF-DEOSSOPVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":488.338,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433385","spectrum_index":20261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_lauryl alcohol","exact_mass":357.234,"inchikey":"ASGXZLYHBTTZTR-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.241,"smiles":"CCCCCCCCCCCCOC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433386","spectrum_index":20262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_1-hepatanol","exact_mass":287.156,"inchikey":"FXYDTHKSPFMJJB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.163,"smiles":"CCCCCCCOC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433387","spectrum_index":20263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_(S)-(-)-2-methyl-1-butanol","exact_mass":259.124,"inchikey":"VBRZVLYIGYMFEE-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.131,"smiles":"CC[C@H](C)COC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433388","spectrum_index":20264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2-ethylphenol","exact_mass":293.109,"inchikey":"LORKFTAUZYWLIH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.116,"smiles":"CCc1ccccc1OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433389","spectrum_index":20265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_methyl 4-hydroxyphenylacetate","exact_mass":337.099,"inchikey":"ALSFBNSSOKUCKH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.106,"smiles":"COC(=O)Cc1ccc(OC(=O)c2cc(O)nc3ccccc23)cc1","spectrum_id":"CCMSLIB00017433390","spectrum_index":20266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_syringaldehyde","exact_mass":353.094,"inchikey":"AAIPBQWLVCDDCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.101,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433391","spectrum_index":20267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_estrone","exact_mass":441.196,"inchikey":"WYVAWRAXZAXGMG-ZNGQEUCNSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.203,"smiles":"C[C@]12CC[C@@H]3c4ccc(OC(=O)c5cc(O)nc6ccccc56)cc4CC[C@H]3[C@@H]1CCC2=O","spectrum_id":"CCMSLIB00017433392","spectrum_index":20268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_dehydroepiandrosterone","exact_mass":459.243,"inchikey":"WWOYJGJCXVUJBL-LCGQJFINSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":460.25,"smiles":"C[C@]12CC[C@H](OC(=O)c3cc(O)nc4ccccc34)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12","spectrum_id":"CCMSLIB00017433393","spectrum_index":20269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2,6-di-tert-butyl-4-methylphenol","exact_mass":391.219,"inchikey":"NHLHAXYOAXALMB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.226,"smiles":"Cc1cc(C(C)(C)C)c(OC(=O)c2cc(O)nc3ccccc23)c(C(C)(C)C)c1","spectrum_id":"CCMSLIB00017433394","spectrum_index":20270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_p-cresol","exact_mass":279.093,"inchikey":"USJFNXPNEJJBQQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.1,"smiles":"Cc1ccc(OC(=O)c2cc(O)nc3ccccc23)cc1","spectrum_id":"CCMSLIB00017433395","spectrum_index":20271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid","exact_mass":189.042,"inchikey":"MFSHNFBQNVGXJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.049,"smiles":"O=C(C1=CC(O)=NC2=CC=CC=C12)O","spectrum_id":"CCMSLIB00017433397","spectrum_index":20272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_2-butene-1,4-diol","exact_mass":259.087,"inchikey":"HAOZANROKIDPDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.094,"smiles":"O=C(OCC=CCO)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433398","spectrum_index":20273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_1,2,6-trihydroxyhexane","exact_mass":305.13,"inchikey":"NFPJSZJDQUZUEN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.137,"smiles":"O=C(OCCCCC(O)CO)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433399","spectrum_index":20274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_1,3-propanediol","exact_mass":247.087,"inchikey":"BKLCFEYNMNWMQP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.094,"smiles":"O=C(OCCCO)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433400","spectrum_index":20275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_tetraethylene glycol","exact_mass":365.152,"inchikey":"FCJOWRRZAIOKLJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.159,"smiles":"O=C(OCCOCCOCCOCCO)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433401","spectrum_index":20276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_hydroquinone","exact_mass":281.072,"inchikey":"BYDLYGZVZQTXFL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.079,"smiles":"O=C(Oc1ccc(O)cc1)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433403","spectrum_index":20277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_kojic acid","exact_mass":313.063,"inchikey":"LBPCUBJFCXWNJQ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.07,"smiles":"O=C(Oc1coc(CO)cc1=O)c1cc(O)nc2ccccc12","spectrum_id":"CCMSLIB00017433404","spectrum_index":20278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_D(+)-galactose","exact_mass":351.099,"inchikey":"ZJCGQVJUUGFMJW-MXYBEHONSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.106,"smiles":"O=C[C@H](O)[C@@H](O)[C@@H](OC(=O)c1cc(O)nc2ccccc12)[C@H](O)CO","spectrum_id":"CCMSLIB00017433405","spectrum_index":20279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-hydroxyl-quinoline-4-carboxylic-acid_3-hydroxybenzaldehyde","exact_mass":293.073,"inchikey":"LIDBNGXADVJIQF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.08,"smiles":"O=Cc1cccc(OC(=O)c2cc(O)nc3ccccc23)c1","spectrum_id":"CCMSLIB00017433406","spectrum_index":20280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":257.071,"inchikey":"DULOIEAENGWTEU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.078,"smiles":"CC(=O)c1ccc(OC(=O)c2ccncc2)cc1O","spectrum_id":"CCMSLIB00017433407","spectrum_index":20281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2-methyl-2-propanol","exact_mass":179.094,"inchikey":"ZXAPIQZSJHLLDS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.101,"smiles":"CC(C)(C)OC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433408","spectrum_index":20282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2-amino-2-methyl-1-propanol","exact_mass":194.106,"inchikey":"OSMWWSWCEZGBOT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.113,"smiles":"CC(C)(N)COC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433409","spectrum_index":20283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_bisphenol A","exact_mass":333.14,"inchikey":"XMICBVXLSQRZCD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.147,"smiles":"CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)c2ccncc2)cc1","spectrum_id":"CCMSLIB00017433410","spectrum_index":20284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_farnesol","exact_mass":327.224,"inchikey":"ABSUMEOKAGERBK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.231,"smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433411","spectrum_index":20285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_3-methyl-2-butanol","exact_mass":193.11,"inchikey":"HRYYZOZOCRAEGM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":194.117,"smiles":"CC(C)C(C)OC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433412","spectrum_index":20286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2,3-butanediol","exact_mass":195.09,"inchikey":"KLIMOINOISCGPJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":196.097,"smiles":"CC(O)C(C)OC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433413","spectrum_index":20287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2-methyl-3-pentanol","exact_mass":207.127,"inchikey":"DWNAOXXSMPGORS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":208.134,"smiles":"CCC(OC(=O)c1ccncc1)C(C)C","spectrum_id":"CCMSLIB00017433414","spectrum_index":20288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_5-nonanol","exact_mass":249.175,"inchikey":"PMUGGDDZWGEEIX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":250.182,"smiles":"CCCCC(CCCC)OC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433415","spectrum_index":20289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_(Z)-4-decen-1-ol","exact_mass":261.176,"inchikey":"VNLCVUKXENWFJX-SREVYHEPSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.183,"smiles":"CCCCC/C=C\\CCCOC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433416","spectrum_index":20290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2-heptanol","exact_mass":221.142,"inchikey":"IEUYNKOVJWISKS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.149,"smiles":"CCCCCC(C)OC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433417","spectrum_index":20291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2,4-decadien-1-ol","exact_mass":259.16,"inchikey":"XKZXXVXDTFWKPN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.167,"smiles":"CCCCCC=CC=CCOC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433418","spectrum_index":20292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2-decanol","exact_mass":263.191,"inchikey":"CSBQWKNXYRAAAL-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.198,"smiles":"CCCCCCCCC(C)OC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433419","spectrum_index":20293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_chimyl alcohol","exact_mass":421.321,"inchikey":"NIHHKEGLZNBAEC-XMMPIXPASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.328,"smiles":"CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433420","spectrum_index":20294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_lauryl alcohol","exact_mass":291.223,"inchikey":"AHDVQERFCJZEAX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.23,"smiles":"CCCCCCCCCCCCOC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433421","spectrum_index":20295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_1-pentanol","exact_mass":193.11,"inchikey":"MZHSESFNXADKBC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":194.117,"smiles":"CCCCCOC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433422","spectrum_index":20296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_(S)-(+)-2-hexanol","exact_mass":207.127,"inchikey":"HBADFTUJHAJPIZ-JTQLQIEISA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":208.134,"smiles":"CCCC[C@H](C)OC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433423","spectrum_index":20297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2-ethylphenol","exact_mass":227.096,"inchikey":"MLBMIKKKIVFRLX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.103,"smiles":"CCc1ccccc1OC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433424","spectrum_index":20298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_methyl 4-hydroxyphenylacetate","exact_mass":271.087,"inchikey":"QNWUIYPJOAJJPH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.094,"smiles":"COC(=O)Cc1ccc(OC(=O)c2ccncc2)cc1","spectrum_id":"CCMSLIB00017433425","spectrum_index":20299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_(R)-(-)-methyl mandelate","exact_mass":271.087,"inchikey":"MSETYZHXDIIBTF-CYBMUJFWSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.094,"smiles":"COC(=O)[C@H](OC(=O)c1ccncc1)c1ccccc1","spectrum_id":"CCMSLIB00017433426","spectrum_index":20300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_syringaldehyde","exact_mass":287.083,"inchikey":"AUFFAXGCDLIDIO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.09,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433427","spectrum_index":20301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_dehydroepiandrosterone","exact_mass":393.233,"inchikey":"MJGRKPJFTDKUAD-FYVXYBBASA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.24,"smiles":"C[C@]12CC[C@H](OC(=O)c3ccncc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12","spectrum_id":"CCMSLIB00017433428","spectrum_index":20302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2,6-di-tert-butyl-4-methylphenol","exact_mass":325.208,"inchikey":"FKXJFFRPYMUTGW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.215,"smiles":"Cc1cc(C(C)(C)C)c(OC(=O)c2ccncc2)c(C(C)(C)C)c1","spectrum_id":"CCMSLIB00017433429","spectrum_index":20303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_p-cresol","exact_mass":213.08,"inchikey":"HASHJSBVPOQHGK-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.087,"smiles":"Cc1ccc(OC(=O)c2ccncc2)cc1","spectrum_id":"CCMSLIB00017433431","spectrum_index":20304},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid","exact_mass":123.031,"inchikey":"TWBYWOBDOCUKOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":87.0124,"smiles":"O=C(O)C1=CC=NC=C1","spectrum_id":"CCMSLIB00017433432","spectrum_index":20305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid","exact_mass":123.031,"inchikey":"TWBYWOBDOCUKOW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":124.038,"smiles":"O=C(O)C1=CC=NC=C1","spectrum_id":"CCMSLIB00017433434","spectrum_index":20306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_1,2,6-trihydroxyhexane","exact_mass":239.117,"inchikey":"NLQQNFGAEAJFHT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.124,"smiles":"O=C(OC(CO)CCCCO)c1ccncc1","spectrum_id":"CCMSLIB00017433435","spectrum_index":20307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_2-butene-1,4-diol","exact_mass":193.074,"inchikey":"UEXDARGZLFQDJA-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":194.081,"smiles":"O=C(OCC=CCO)c1ccncc1","spectrum_id":"CCMSLIB00017433436","spectrum_index":20308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_1,2,6-trihydroxyhexane","exact_mass":239.118,"inchikey":"DCRQQJKHPSCRBD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.125,"smiles":"O=C(OCCCCC(O)CO)c1ccncc1","spectrum_id":"CCMSLIB00017433437","spectrum_index":20309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_1,3-propanediol","exact_mass":181.074,"inchikey":"NPMXBIGZSRIGFC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":182.081,"smiles":"O=C(OCCCO)c1ccncc1","spectrum_id":"CCMSLIB00017433438","spectrum_index":20310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_tetraethylene glycol","exact_mass":299.14,"inchikey":"SFRKYIUXEZNTJX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.147,"smiles":"O=C(OCCOCCOCCOCCO)c1ccncc1","spectrum_id":"CCMSLIB00017433439","spectrum_index":20311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_kojic acid","exact_mass":247.05,"inchikey":"WRMQPBYFTLYWBJ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.057,"smiles":"O=C(OCc1cc(=O)c(O)co1)c1ccncc1","spectrum_id":"CCMSLIB00017433441","spectrum_index":20312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_benzyl alcohol","exact_mass":213.08,"inchikey":"VXDBNGYOQMIPAT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.087,"smiles":"O=C(OCc1ccccc1)c1ccncc1","spectrum_id":"CCMSLIB00017433442","spectrum_index":20313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_D-Mannitol","exact_mass":287.103,"inchikey":"RPWPSSSVACJYCD-GWOFURMSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.11,"smiles":"O=C(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccncc1","spectrum_id":"CCMSLIB00017433443","spectrum_index":20314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_hydroquinone","exact_mass":215.059,"inchikey":"UXJBVCFKPWEGCE-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":216.066,"smiles":"O=C(Oc1ccc(O)cc1)c1ccncc1","spectrum_id":"CCMSLIB00017433444","spectrum_index":20315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"isonicotinic-acid_D(+)-galactose","exact_mass":285.087,"inchikey":"WSAUHESQOJESOO-ZDCRXTMVSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.094,"smiles":"O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COC(=O)c1ccncc1","spectrum_id":"CCMSLIB00017433445","spectrum_index":20316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"malonic-acid_chimyl alcohol","exact_mass":402.301,"inchikey":"KFRUUALSOUZQMW-FQEVSTJZSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.308,"smiles":"CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC(=O)O","spectrum_id":"CCMSLIB00017433446","spectrum_index":20317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_4-hydroxybenzaldehyde","exact_mass":222.033,"inchikey":"UQKXGGRKKJQFRV-FTGLQJAXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.04,"smiles":"C/C(C=O)=C\\C=COC(=O)c1cccs1","spectrum_id":"CCMSLIB00017433448","spectrum_index":20318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_cinchonine","exact_mass":404.16,"inchikey":"AUNGOGZQBOMHHB-PUEVPBCXSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.167,"smiles":"C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cccs1)c1ccnc2ccccc12","spectrum_id":"CCMSLIB00017433449","spectrum_index":20319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":262.032,"inchikey":"HDBXIKSOYGDPRB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.039,"smiles":"CC(=O)c1ccc(OC(=O)c2cccs2)cc1O","spectrum_id":"CCMSLIB00017433451","spectrum_index":20320},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_2-amino-2-methyl-1-propanol","exact_mass":199.067,"inchikey":"GMNSDXFLAFRKQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.048,"smiles":"CC(C)(N)COC(=O)c1cccs1","spectrum_id":"CCMSLIB00017433452","spectrum_index":20321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_2-amino-2-methyl-1-propanol","exact_mass":199.067,"inchikey":"GMNSDXFLAFRKQB-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":200.074,"smiles":"CC(C)(N)COC(=O)c1cccs1","spectrum_id":"CCMSLIB00017433453","spectrum_index":20322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_2-ethylphenol","exact_mass":232.057,"inchikey":"RGCFWNWSPJXMIY-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.064,"smiles":"CCc1ccccc1OC(=O)c1cccs1","spectrum_id":"CCMSLIB00017433454","spectrum_index":20323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_syringaldehyde","exact_mass":292.044,"inchikey":"APMSGBUKKMZVSP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.051,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)c1cccs1","spectrum_id":"CCMSLIB00017433457","spectrum_index":20324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_estrone","exact_mass":380.149,"inchikey":"CMRKRPVETWSKQY-GBPOLFSSSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.156,"smiles":"C[C@]12CC[C@@H]3c4ccc(OC(=O)c5cccs5)cc4CC[C@H]3[C@@H]1CCC2=O","spectrum_id":"CCMSLIB00017433459","spectrum_index":20325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid","exact_mass":127.994,"inchikey":"QERYCTSHXKAMIS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":129.001,"smiles":"O=C(C1=CC=CS1)O","spectrum_id":"CCMSLIB00017433461","spectrum_index":20326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_1,2,6-trihydroxyhexane","exact_mass":244.078,"inchikey":"OHASRQYKNXMXIZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.085,"smiles":"O=C(OCC(O)CCCCO)c1cccs1","spectrum_id":"CCMSLIB00017433462","spectrum_index":20327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_tetraethylene glycol","exact_mass":304.102,"inchikey":"GBBYDMCRMZWJKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.109,"smiles":"O=C(OCCOCCOCCOCCO)c1cccs1","spectrum_id":"CCMSLIB00017433463","spectrum_index":20328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_benzyl alcohol","exact_mass":218.04,"inchikey":"XEAATKLXMMFXDN-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.047,"smiles":"O=C(OCc1ccccc1)c1cccs1","spectrum_id":"CCMSLIB00017433466","spectrum_index":20329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_kojic acid","exact_mass":252.011,"inchikey":"VSPISKPXLJSPLC-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.018,"smiles":"O=C(Oc1coc(CO)cc1=O)c1cccs1","spectrum_id":"CCMSLIB00017433467","spectrum_index":20330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"thiphene-2-carboxylic-acid_3-hydroxybenzaldehyde","exact_mass":232.02,"inchikey":"MRHAYCPNBNXLKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.027,"smiles":"O=Cc1cccc(OC(=O)c2cccs2)c1","spectrum_id":"CCMSLIB00017433469","spectrum_index":20331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_2-methyl-2-propanol","exact_mass":208.106,"inchikey":"NNGDLOYUAYPSNM-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.113,"smiles":"CC(C)(C)OC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00017433470","spectrum_index":20332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mandelic-acid_2-amino-2-methyl-1-propanol","exact_mass":223.121,"inchikey":"MVQVTAISIXWNEW-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":224.128,"smiles":"CC(C)(N)COC(=O)C(O)c1ccccc1","spectrum_id":"CCMSLIB00017433471","spectrum_index":20333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_2-amino-2-methyl-1-propanol","exact_mass":223.121,"inchikey":"UUQGNHCKDZHUCF-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":224.128,"smiles":"CC(C)(N)COC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00017433472","spectrum_index":20334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-hydroxyphenylacetic-acid_3-methyl-2-buten-1-ol","exact_mass":220.11,"inchikey":"AEVMJNNHTYJZMS-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.117,"smiles":"CC(C)=CCOC(=O)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00017433474","spectrum_index":20335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mandelic-acid_2-decanol","exact_mass":292.205,"inchikey":"LURRNTNOQUBZCO-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.212,"smiles":"CCCCCCCCC(C)OC(=O)C(O)c1ccccc1","spectrum_id":"CCMSLIB00017433476","spectrum_index":20336},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mandelic-acid_2-hydroxy-4-methoxybenzaldehyde","exact_mass":286.086,"inchikey":"KMXLFYSRWHOUOX-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":250.067,"smiles":"COc1ccc(C=O)c(OC(=O)C(O)c2ccccc2)c1","spectrum_id":"CCMSLIB00017433479","spectrum_index":20337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mandelic-acid_tetraethylene glycol","exact_mass":328.157,"inchikey":"HBPYSBWDMQMDBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.164,"smiles":"O=C(OCCOCCOCCOCCO)C(O)c1ccccc1","spectrum_id":"CCMSLIB00017433481","spectrum_index":20338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"mandelic-acid","exact_mass":152.047,"inchikey":"IWYDHOAUDWTVEP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.054,"smiles":"OC(C1=CC=CC=C1)C(O)=O","spectrum_id":"CCMSLIB00017433483","spectrum_index":20339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_2\u00e2\u20ac\u02db,4\u00e2\u20ac\u02db-Dihydroxyacetophenone","exact_mass":270.092,"inchikey":"RNBIGQBICMBZKP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.099,"smiles":"CC(=O)c1ccc(OC(=O)c2ccccc2C)cc1O","spectrum_id":"CCMSLIB00017433484","spectrum_index":20340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_1-hepatanol","exact_mass":234.163,"inchikey":"RILXUMSPPJIGFP-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":235.171,"smiles":"CCCCCCCOC(=O)c1ccccc1C","spectrum_id":"CCMSLIB00017433485","spectrum_index":20341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde","exact_mass":290.117,"inchikey":"HZZGPTXGZPFLKY-JUAPXQOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.124,"smiles":"COC(=COC(=O)c1ccccc1C)/C(=C\\CC=O)OC","spectrum_id":"CCMSLIB00017433486","spectrum_index":20342},{"adduct":"[M+H-2H2O]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_syringaldehyde","exact_mass":300.101,"inchikey":"RLOGDTBJUOHFFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.082,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)c1ccccc1C","spectrum_id":"CCMSLIB00017433487","spectrum_index":20343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_syringaldehyde","exact_mass":300.103,"inchikey":"RLOGDTBJUOHFFT-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.11,"smiles":"COc1cc(C=O)cc(OC)c1OC(=O)c1ccccc1C","spectrum_id":"CCMSLIB00017433489","spectrum_index":20344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_2-amino-2-methyl-1-propanol","exact_mass":207.127,"inchikey":"WUAITMNLNBBBJD-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":208.134,"smiles":"Cc1ccccc1C(=O)OCC(C)(C)N","spectrum_id":"CCMSLIB00017433492","spectrum_index":20345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_2-butene-1,4-diol","exact_mass":206.095,"inchikey":"SSNHQUVJTYDUOG-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":207.102,"smiles":"Cc1ccccc1C(=O)OCC=CCO","spectrum_id":"CCMSLIB00017433493","spectrum_index":20346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_tetraethylene glycol","exact_mass":312.151,"inchikey":"USTUVOSHIYPNNH-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.158,"smiles":"Cc1ccccc1C(=O)OCCOCCOCCOCCO","spectrum_id":"CCMSLIB00017433495","spectrum_index":20347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_kojic acid","exact_mass":260.069,"inchikey":"XUGYFZYGJAGKFU-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.076,"smiles":"Cc1ccccc1C(=O)OCc1cc(=O)c(O)co1","spectrum_id":"CCMSLIB00017433496","spectrum_index":20348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-methylbenzoic-acid_catechol","exact_mass":228.081,"inchikey":"VWWHQMNKQPNNBZ-UHFFFAOYSA-N","instrument":"ToF","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":229.088,"smiles":"Cc1ccccc1C(=O)Oc1ccccc1O","spectrum_id":"CCMSLIB00017433497","spectrum_index":20349}]